Polymorphism of CaTeO₃ and solid solutions Ca_xSr_1 − xTeO₃

Single crystals and microcrystalline samples of the calcium tellurate(IV) phases α-, β-, β′- and γ-CaTeO₃ as well as of two solid solutions Ca_xSr_1 − xTeO₃ (x = 0.55 and 0.77) have been synthesized and characterized by X-ray diffraction and thermal analysis. A comparative description of the structures and the relations between the polymorphs is given. The main building units of the hitherto unknown structures are isolated [Te^IVO₃]²⁻ units and [(Ca,Sr)O_x] (x = 6–8) polyhedra. All structures exhibit channels in which the Te^IV electron lone pairs protrude. The low-temperature phase α-CaTeO₃ is stable up to 1168 K. It exhibits nearly cylindrical channels (diameter ∼ 4 Å) and differs structurally from the other phases, whereas the metastable high-temperature phases are closely related to each other. They feature oval channels (shortest and longest diameter ∼ 2 and 8 Å). γ-CaTeO₃ can be described as an order–disorder (OD) structure of two non-polar layers with layer groups p12₁/m1 and p12₁1. The γ-CaTeO₃ crystal under investigation consists of two polytypes with a maximum degree of order. The two phases Ca_xSr_1 − xTeO₃ (x = 0.55 and 0.77) are isostructural to the MDO₁ polytype of γ-CaTeO₃. β-CaTeO₃ shows a distinct reversible phase transition at ∼ 293 K. The low-temperature modification β′-CaTeO₃ as well as its high-temperature modification β-CaTeO₃ can be considered as threefold superstructures along [100] based on the MDO₁ polytype of γ-CaTeO₃.

Computing details

Data collection: SMART (Bruker, 2003) for alpha, g-CaTeO3, Ca0.55Sr0.45TeO3, Ca0.77Sr0.23TeO3; Collect (Nonius, 1998) for b-CaTeO3-275, b-CaTeO3-295, b-CaTeO3-325, b-CaTeO3-350, bprime-CaTeO3-200, bprime-CaTeO3-250, bprime-CaTeO3-275. Cell refinement: SAINT-Plus (Bruker, 2003) for alpha, g-CaTeO3, Ca0.55Sr0.45TeO3, Ca0.77Sr0.23TeO3; DENZO (Otwinowski & Minor, 1997) for b-CaTeO3-275, b-CaTeO3-295, b-CaTeO3-325, b-CaTeO3-350, bprime-CaTeO3-200, bprime-CaTeO3-250, bprime-CaTeO3-275. Data reduction: SAINT-Plus for alpha, g-CaTeO3, Ca0.55Sr0.45TeO3, Ca0.77Sr0.23TeO3; DENZO (Otwinowski & Minor, 1997) for b-CaTeO3-275, b-CaTeO3-295, b-CaTeO3-325, b-CaTeO3-350, bprime-CaTeO3-200, bprime-CaTeO3-250, bprime-CaTeO3-275. Program(s) used to solve structure: SHELXS97 (Sheldrick, 1990) for alpha, b-CaTeO3-295, b-CaTeO3-325, b-CaTeO3-350, bprime-CaTeO3-200, bprime-CaTeO3-250, bprime-CaTeO3-275, g-CaTeO3, Ca0.55Sr0.45TeO3, Ca0.77Sr0.23TeO3; SHELXS97 (Sheldrick, 2008) for b-CaTeO3-275. Program(s) used to refine structure: SHELXL97 (Sheldrick, 1997) for alpha, b-CaTeO3-295, b-CaTeO3-325, b-CaTeO3-350, bprime-CaTeO3-200, bprime-CaTeO3-250, bprime-CaTeO3-275, g-CaTeO3, Ca0.55Sr0.45TeO3, Ca0.77Sr0.23TeO3; SHELXL97 (Sheldrick, 2008) for b-CaTeO3-275.

Figures

(alpha) calcium(II) tellurium(IV) oxide - alpha

Crystal data

O3Te·Ca	Dx = 4.406 Mg m^−3
Mr = 215.68	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P43	Cell parameters from 4575 reflections
Hall symbol: P 4cw	θ = 3.4–30.4°
a = 12.107 (1) Å	µ = 10.52 mm^−1
c = 11.0911 (18) Å	T = 295 K
V = 1625.7 (3) Å^3	Fragment, colourless
Z = 20	0.06 × 0.06 × 0.02 mm
F(000) = 1920

Data collection

Bruker SMART APEX CCD diffractometer	4932 independent reflections
Radiation source: fine-focus sealed tube	4591 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.042
ω scans	θmax = 30.5°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Bruker, 2004)	h = −17→17
Tmin = 0.571, Tmax = 0.817	k = −17→17
18973 measured reflections	l = −15→15

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	w = 1/[σ^2(Fo^2) + (0.0238P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.058	(Δ/σ)max = 0.001
S = 1.03	Δρmax = 1.60 e Å^−3
4932 reflections	Δρmin = −0.91 e Å^−3
226 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
1 restraint	Absolute structure parameter: 0.05 (3)

Special details

Experimental. A suitable crystal fragment was mounted on a Bruker AXP with Cu Kα radiation. Three runs with 600 frames (0.3° step size) were collected at room temperature giving a dataset with high redundancy.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca1	0.24339 (10)	0.22740 (10)	0.27425 (13)	0.0100 (2)
Ca2	0.26510 (10)	0.74143 (10)	0.03616 (13)	0.0109 (3)
Ca3	0.56630 (10)	0.16230 (10)	0.26708 (13)	0.0097 (2)
Ca4	0.34495 (10)	0.03956 (10)	0.01503 (14)	0.0120 (3)
Ca5	0.13681 (10)	0.46137 (9)	0.01819 (15)	0.0096 (2)
Te1	0.44460 (3)	0.31234 (3)	0.01768 (4)	0.01004 (8)
Te2	0.06250 (4)	0.16813 (3)	0.54077 (4)	0.01098 (9)
Te3	−0.00800 (3)	0.38405 (3)	0.25959 (4)	0.00880 (8)
Te4	0.05797 (3)	0.15718 (3)	−0.00413 (4)	0.00873 (8)
Te5	0.44166 (3)	0.34168 (3)	0.54110 (4)	0.00872 (9)
O1	0.0139 (4)	0.4891 (4)	0.3826 (4)	0.0115 (10)
O2	−0.0288 (4)	0.4947 (4)	0.1416 (4)	0.0121 (9)
O3	0.1156 (4)	0.2728 (4)	0.6475 (4)	0.0143 (10)
O4	0.0916 (4)	0.2531 (4)	0.4076 (4)	0.0154 (10)
O5	−0.0826 (4)	0.2066 (4)	0.5687 (4)	0.0229 (12)
O6	0.1403 (4)	0.3722 (4)	0.2113 (4)	0.0134 (9)
O7	0.4016 (4)	0.2011 (4)	−0.0881 (4)	0.0125 (10)
O8	0.4095 (4)	0.2407 (4)	0.1621 (4)	0.0161 (10)
O9	0.3215 (4)	0.3972 (4)	−0.0120 (5)	0.0230 (11)
O10	0.0975 (4)	0.2877 (4)	−0.0851 (4)	0.0119 (10)
O11	−0.0433 (4)	0.2222 (4)	0.0999 (4)	0.0175 (10)
O12	0.1831 (4)	0.1351 (4)	0.0937 (4)	0.0145 (10)
O13	0.4007 (4)	0.2264 (4)	0.6427 (4)	0.0121 (10)
O14	0.5525 (3)	0.2724 (4)	0.4507 (4)	0.0133 (9)
O15	0.3212 (4)	0.3333 (4)	0.4355 (4)	0.0137 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca1	0.0109 (6)	0.0091 (6)	0.0101 (6)	0.0016 (4)	0.0019 (5)	−0.0014 (5)
Ca2	0.0115 (6)	0.0100 (6)	0.0113 (6)	−0.0008 (5)	0.0026 (5)	−0.0001 (5)
Ca3	0.0100 (5)	0.0092 (5)	0.0100 (6)	−0.0006 (4)	−0.0001 (5)	0.0023 (5)
Ca4	0.0114 (6)	0.0121 (6)	0.0126 (6)	−0.0009 (5)	0.0023 (6)	0.0003 (5)
Ca5	0.0089 (6)	0.0103 (5)	0.0096 (5)	0.0002 (5)	0.0005 (5)	−0.0012 (6)
Te1	0.00855 (18)	0.01056 (18)	0.01101 (19)	−0.00022 (14)	−0.00068 (18)	0.00165 (16)
Te2	0.0115 (2)	0.0094 (2)	0.01198 (18)	−0.00010 (16)	0.00140 (15)	0.00090 (16)
Te3	0.00866 (17)	0.00954 (18)	0.00822 (16)	0.00057 (14)	−0.00002 (15)	−0.00092 (15)
Te4	0.00838 (19)	0.00850 (17)	0.00931 (17)	0.00024 (15)	−0.00049 (15)	−0.00032 (14)
Te5	0.0078 (2)	0.00882 (18)	0.00949 (17)	0.00006 (16)	0.00045 (14)	−0.00010 (15)
O1	0.011 (2)	0.012 (2)	0.011 (2)	−0.0015 (18)	0.0008 (17)	−0.0042 (17)
O2	0.013 (2)	0.016 (2)	0.007 (2)	0.0043 (19)	−0.0030 (18)	0.0015 (17)
O3	0.015 (2)	0.018 (3)	0.010 (2)	−0.002 (2)	−0.0056 (18)	−0.0056 (17)
O4	0.017 (2)	0.018 (3)	0.011 (2)	0.003 (2)	0.0052 (18)	0.0073 (18)
O5	0.010 (2)	0.033 (3)	0.025 (3)	0.003 (2)	0.0012 (19)	0.007 (2)
O6	0.012 (2)	0.011 (2)	0.017 (2)	−0.0009 (17)	−0.0002 (17)	0.0045 (17)
O7	0.014 (2)	0.015 (3)	0.009 (2)	−0.0018 (19)	0.0007 (18)	0.0002 (17)
O8	0.012 (2)	0.023 (3)	0.013 (2)	0.003 (2)	−0.0004 (18)	0.0037 (19)
O9	0.012 (2)	0.021 (2)	0.036 (3)	0.0047 (19)	0.002 (2)	0.014 (2)
O10	0.013 (2)	0.011 (2)	0.012 (2)	−0.0007 (17)	0.0000 (18)	0.0032 (17)
O11	0.010 (2)	0.028 (3)	0.014 (2)	0.005 (2)	0.0040 (17)	−0.007 (2)
O12	0.013 (2)	0.017 (2)	0.014 (2)	0.0067 (19)	−0.0045 (18)	−0.0003 (18)
O13	0.011 (2)	0.010 (2)	0.015 (2)	0.0015 (19)	−0.0008 (18)	0.0016 (17)
O14	0.008 (2)	0.018 (2)	0.013 (2)	0.0046 (18)	0.0032 (17)	−0.0062 (17)
O15	0.011 (2)	0.018 (2)	0.012 (2)	0.0002 (18)	−0.0033 (17)	0.0004 (17)

Geometric parameters (Å, º)

Ca1—O6	2.262 (4)	Ca4—Te2^viii	3.5067 (15)
Ca1—O8	2.370 (5)	Ca4—Te1	3.5162 (13)
Ca1—O4	2.380 (5)	Ca4—Te4^i	3.6218 (15)
Ca1—O15	2.394 (5)	Ca5—O9	2.391 (4)
Ca1—O11^i	2.395 (5)	Ca5—O6	2.399 (4)
Ca1—O12	2.407 (5)	Ca5—O7^ii	2.428 (5)
Ca1—Te3	3.5898 (13)	Ca5—O13^iii	2.429 (4)
Ca1—Te4^i	3.6229 (13)	Ca5—O1^iv	2.440 (5)
Ca1—Te2	3.7482 (15)	Ca5—O10	2.441 (5)
Ca1—Ca3^ii	3.8021 (18)	Ca5—O2	2.461 (5)
Ca1—Ca4	3.866 (2)	Ca5—Te3	3.3345 (16)
Ca1—Ca3	3.9890 (17)	Ca5—Te1^ii	3.6700 (15)
Ca2—O3^iii	2.317 (5)	Ca5—Te5^iii	3.7248 (15)
Ca2—O5^iv	2.325 (5)	Ca5—Te3^iv	3.7631 (16)
Ca2—O7^ii	2.354 (5)	Te1—O9	1.839 (4)
Ca2—O13^iii	2.390 (5)	Te1—O7	1.860 (5)
Ca2—O14^v	2.409 (4)	Te1—O8	1.871 (5)
Ca2—O10^ii	2.432 (5)	Te1—Ca2^vi	3.4633 (14)
Ca2—O9^ii	2.855 (6)	Te1—Ca5^vi	3.6700 (15)
Ca2—Te1^ii	3.4632 (14)	Te2—O4	1.834 (4)
Ca2—Te4^ii	3.6077 (15)	Te2—O5	1.844 (5)
Ca2—Te5^iii	3.6277 (16)	Te2—O3	1.850 (4)
Ca2—Te5^v	3.6905 (14)	Te2—Ca3^ii	3.4448 (13)
Ca2—Ca5	3.7348 (17)	Te2—Ca4^ix	3.5067 (15)
Ca3—O2^i	2.296 (5)	Te2—Ca2^x	3.7974 (15)
Ca3—O8	2.421 (5)	Te3—O6	1.880 (4)
Ca3—O1^vi	2.430 (5)	Te3—O1	1.883 (4)
Ca3—O14	2.439 (4)	Te3—O2	1.890 (4)
Ca3—O15^vi	2.449 (5)	Te3—Ca4^ii	3.3316 (13)
Ca3—O3^vi	2.491 (5)	Te3—Ca3^ii	3.5732 (15)
Ca3—O4^vi	2.643 (5)	Te3—Ca5^xi	3.7630 (16)
Ca3—Te2^vi	3.4448 (13)	Te4—O11	1.858 (4)
Ca3—Te5^vi	3.5709 (13)	Te4—O10	1.879 (4)
Ca3—Te3^vi	3.5733 (15)	Te4—O12	1.883 (4)
Ca3—Te1	3.6225 (15)	Te4—Ca2^vi	3.6077 (15)
Ca3—Ca2^vii	3.799 (2)	Te4—Ca4^xii	3.6218 (15)
Ca4—O7	2.368 (5)	Te4—Ca1^xii	3.6229 (13)
Ca4—O1^vi	2.415 (5)	Te5—O13	1.861 (5)
Ca4—O12	2.437 (5)	Te5—O15	1.873 (4)
Ca4—O3^viii	2.448 (5)	Te5—O14	1.874 (4)
Ca4—O10^i	2.449 (5)	Te5—Ca3^ii	3.5711 (13)
Ca4—O2^vi	2.516 (5)	Te5—Ca2^x	3.6278 (16)
Ca4—O5^viii	2.796 (5)	Te5—Ca2^vii	3.6906 (14)
Ca4—O8	3.033 (5)	Te5—Ca5^x	3.7247 (15)
Ca4—Te3^vi	3.3316 (13)
O6—Ca1—O8	104.69 (16)	O9—Ca5—O1^iv	133.88 (19)
O6—Ca1—O4	70.39 (16)	O6—Ca5—O1^iv	132.42 (16)
O8—Ca1—O4	166.59 (19)	O7^ii—Ca5—O1^iv	118.45 (16)
O6—Ca1—O15	91.87 (16)	O13^iii—Ca5—O1^iv	79.13 (15)
O8—Ca1—O15	91.26 (16)	O9—Ca5—O10	80.61 (16)
O4—Ca1—O15	76.68 (17)	O6—Ca5—O10	91.99 (15)
O6—Ca1—O11^i	140.35 (17)	O7^ii—Ca5—O10	163.48 (17)
O8—Ca1—O11^i	109.75 (17)	O13^iii—Ca5—O10	114.21 (17)
O4—Ca1—O11^i	79.70 (17)	O1^iv—Ca5—O10	77.10 (16)
O15—Ca1—O11^i	106.19 (16)	O9—Ca5—O2	153.28 (17)
O6—Ca1—O12	86.33 (16)	O6—Ca5—O2	65.91 (15)
O8—Ca1—O12	81.48 (16)	O7^ii—Ca5—O2	77.55 (16)
O4—Ca1—O12	110.10 (17)	O13^iii—Ca5—O2	124.73 (15)
O15—Ca1—O12	171.80 (17)	O1^iv—Ca5—O2	72.14 (13)
O11^i—Ca1—O12	80.02 (16)	O10—Ca5—O2	104.08 (16)
O3^iii—Ca2—O5^iv	86.51 (18)	O9—Te1—O7	93.7 (2)
O3^iii—Ca2—O7^ii	162.88 (19)	O9—Te1—O8	103.2 (2)
O5^iv—Ca2—O7^ii	78.15 (18)	O7—Te1—O8	98.1 (2)
O3^iii—Ca2—O13^iii	95.96 (16)	O4—Te2—O5	100.2 (2)
O5^iv—Ca2—O13^iii	96.43 (17)	O4—Te2—O3	93.7 (2)
O7^ii—Ca2—O13^iii	78.47 (14)	O5—Te2—O3	92.9 (2)
O3^iii—Ca2—O14^v	75.74 (17)	O6—Te3—O1	97.1 (2)
O5^iv—Ca2—O14^v	161.95 (17)	O6—Te3—O2	89.1 (2)
O7^ii—Ca2—O14^v	118.92 (17)	O1—Te3—O2	92.39 (19)
O13^iii—Ca2—O14^v	82.41 (16)	O11—Te4—O10	96.2 (2)
O3^iii—Ca2—O10^ii	77.66 (15)	O11—Te4—O12	103.5 (2)
O5^iv—Ca2—O10^ii	78.38 (17)	O10—Te4—O12	101.0 (2)
O7^ii—Ca2—O10^ii	106.21 (16)	O13—Te5—O15	97.50 (19)
O13^iii—Ca2—O10^ii	171.91 (17)	O13—Te5—O14	100.3 (2)
O14^v—Ca2—O10^ii	100.58 (16)	O15—Te5—O14	101.45 (19)
O3^iii—Ca2—O9^ii	134.21 (16)	Te3—O1—Ca4^ii	100.89 (19)
O5^iv—Ca2—O9^ii	118.86 (17)	Te3—O1—Ca3^ii	111.3 (2)
O7^ii—Ca2—O9^ii	61.54 (14)	Ca4^ii—O1—Ca3^ii	117.76 (19)
O13^iii—Ca2—O9^ii	116.08 (15)	Te3—O1—Ca5^xi	120.5 (2)
O14^v—Ca2—O9^ii	77.09 (13)	Ca4^ii—O1—Ca5^xi	102.97 (18)
O10^ii—Ca2—O9^ii	71.99 (14)	Ca3^ii—O1—Ca5^xi	104.02 (17)
O2^i—Ca3—O8	105.60 (17)	Te3—O2—Ca3^xii	141.1 (3)
O2^i—Ca3—O1^vi	75.20 (14)	Te3—O2—Ca5	99.23 (19)
O8—Ca3—O1^vi	77.17 (16)	Ca3^xii—O2—Ca5	107.51 (17)
O2^i—Ca3—O14	81.75 (16)	Te3—O2—Ca4^ii	97.26 (17)
O8—Ca3—O14	97.68 (16)	Ca3^xii—O2—Ca4^ii	105.51 (19)
O1^vi—Ca3—O14	153.85 (16)	Ca5—O2—Ca4^ii	99.27 (18)
O2^i—Ca3—O15^vi	164.30 (16)	Te2—O3—Ca2^x	131.1 (3)
O8—Ca3—O15^vi	84.47 (16)	Te2—O3—Ca4^ix	108.6 (2)
O1^vi—Ca3—O15^vi	119.41 (15)	Ca2^x—O3—Ca4^ix	103.54 (16)
O14—Ca3—O15^vi	85.02 (15)	Te2—O3—Ca3^ii	104.07 (18)
O2^i—Ca3—O3^vi	77.67 (16)	Ca2^x—O3—Ca3^ii	104.33 (18)
O8—Ca3—O3^vi	168.94 (16)	Ca4^ix—O3—Ca3^ii	101.79 (19)
O1^vi—Ca3—O3^vi	113.86 (15)	Te2—O4—Ca1	125.1 (2)
O14—Ca3—O3^vi	72.11 (15)	Te2—O4—Ca3^ii	99.0 (2)
O15^vi—Ca3—O3^vi	90.27 (15)	Ca1—O4—Ca3^ii	98.25 (17)
O2^i—Ca3—O4^vi	111.14 (16)	Te2—O5—Ca2^xi	161.3 (3)
O8—Ca3—O4^vi	123.69 (16)	Te2—O5—Ca4^ix	96.0 (2)
O1^vi—Ca3—O4^vi	72.93 (15)	Ca2^xi—O5—Ca4^ix	97.81 (17)
O14—Ca3—O4^vi	128.11 (15)	Te3—O6—Ca1	119.9 (2)
O15^vi—Ca3—O4^vi	71.00 (16)	Te3—O6—Ca5	101.70 (18)
O3^vi—Ca3—O4^vi	63.03 (14)	Ca1—O6—Ca5	129.4 (2)
O7—Ca4—O1^vi	97.24 (16)	Te1—O7—Ca2^vi	110.0 (2)
O7—Ca4—O12	90.80 (15)	Te1—O7—Ca4	112.0 (2)
O1^vi—Ca4—O12	122.46 (16)	Ca2^vi—O7—Ca4	110.17 (19)
O7—Ca4—O3^viii	118.69 (16)	Te1—O7—Ca5^vi	117.1 (2)
O1^vi—Ca4—O3^viii	119.05 (16)	Ca2^vi—O7—Ca5^vi	102.67 (17)
O12—Ca4—O3^viii	105.55 (17)	Ca4—O7—Ca5^vi	104.49 (18)
O7—Ca4—O10^i	165.89 (17)	Te1—O8—Ca1	132.4 (2)
O1^vi—Ca4—O10^i	77.41 (16)	Te1—O8—Ca3	114.5 (2)
O12—Ca4—O10^i	81.42 (16)	Ca1—O8—Ca3	112.73 (18)
O3^viii—Ca4—O10^i	74.95 (15)	Te1—O8—Ca4	88.32 (17)
O7—Ca4—O2^vi	77.60 (17)	Ca1—O8—Ca4	90.54 (16)
O1^vi—Ca4—O2^vi	67.00 (14)	Ca3—O8—Ca4	98.40 (16)
O12—Ca4—O2^vi	166.31 (17)	Te1—O9—Ca5	156.1 (3)
O3^viii—Ca4—O2^vi	74.51 (15)	Te1—O9—Ca2^vi	92.51 (19)
O10^i—Ca4—O2^vi	111.40 (16)	Ca5—O9—Ca2^vi	92.41 (16)
O7—Ca4—O5^viii	69.10 (15)	Te4—O10—Ca2^vi	113.0 (2)
O1^vi—Ca4—O5^viii	160.51 (15)	Te4—O10—Ca5	123.3 (2)
O12—Ca4—O5^viii	73.05 (15)	Ca2^vi—O10—Ca5	102.47 (17)
O3^viii—Ca4—O5^viii	60.97 (15)	Te4—O10—Ca4^xii	112.9 (2)
O10^i—Ca4—O5^viii	119.02 (15)	Ca2^vi—O10—Ca4^xii	100.17 (16)
O2^vi—Ca4—O5^viii	95.74 (15)	Ca5—O10—Ca4^xii	101.93 (17)
O7—Ca4—O8	61.45 (13)	Te4—O11—Ca1^xii	116.2 (2)
O1^vi—Ca4—O8	66.35 (14)	Te4—O12—Ca1	131.1 (2)
O12—Ca4—O8	68.50 (14)	Te4—O12—Ca4	120.5 (2)
O3^viii—Ca4—O8	173.95 (15)	Ca1—O12—Ca4	105.94 (17)
O10^i—Ca4—O8	104.59 (15)	Te5—O13—Ca2^x	116.6 (2)
O2^vi—Ca4—O8	110.98 (14)	Te5—O13—Ca5^x	119.9 (2)
O5^viii—Ca4—O8	115.04 (13)	Ca2^x—O13—Ca5^x	101.59 (17)
O9—Ca5—O6	87.83 (16)	Te5—O14—Ca2^vii	118.5 (2)
O9—Ca5—O7^ii	90.80 (17)	Te5—O14—Ca3	137.8 (2)
O6—Ca5—O7^ii	73.50 (15)	Ca2^vii—O14—Ca3	103.17 (16)
O9—Ca5—O13^iii	74.08 (16)	Te5—O15—Ca1	143.4 (2)
O6—Ca5—O13^iii	144.39 (16)	Te5—O15—Ca3^ii	110.72 (19)
O7^ii—Ca5—O13^iii	76.32 (14)	Ca1—O15—Ca3^ii	103.45 (16)

Symmetry codes: (i) y, −x, z+1/4; (ii) y, −x+1, z+1/4; (iii) y, −x+1, z−3/4; (iv) −x, −y+1, z−1/2; (v) −x+1, −y+1, z−1/2; (vi) −y+1, x, z−1/4; (vii) −x+1, −y+1, z+1/2; (viii) y, −x, z−3/4; (ix) −y, x, z+3/4; (x) −y+1, x, z+3/4; (xi) −x, −y+1, z+1/2; (xii) −y, x, z−1/4.

(b-CaTeO3-275) calcium(II) tellurium(IV) oxide - beta

Crystal data

CaO3Te	Z = 18
Mr = 215.68	F(000) = 1728
Triclinic, P1	Dx = 4.243 Mg m^−3
Hall symbol: P 1	Mo Kα radiation, λ = 0.71073 Å
a = 25.6201 (4) Å	Cell parameters from 25813 reflections
b = 10.2408 (2) Å	θ = 2.1–36.3°
c = 11.3279 (2) Å	µ = 10.13 mm^−1
α = 107.218 (1)°	T = 275 K
β = 110.245 (2)°	Fragment, colourless
γ = 33.016 (1)°	0.12 × 0.08 × 0.03 mm
V = 1519.28 (5) Å^3

Data collection

Nonius Kappa-CCD diffractometer	25813 independent reflections
Radiation source: fine-focus sealed tube	19328 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
ω–scans	θmax = 36.3°, θmin = 2.1°
Absorption correction: multi-scan HKL-SCALEPACK (Otwinowsky & Minor, 2003)	h = −41→41
Tmin = 0.376, Tmax = 0.786	k = −17→16
25813 measured reflections	l = −18→18

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0388P)^2 + 7.5688P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.053	(Δ/σ)max = 0.026
wR(F^2) = 0.113	Δρmax = 3.58 e Å^−3
S = 1.04	Δρmin = −3.85 e Å^−3
25813 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
543 parameters	Extinction coefficient: 0.00091 (3)
3 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.48 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Te11	0.19456 (6)	0.22060 (13)	−0.26545 (8)	0.01377 (16)
Te12	0.52108 (6)	0.26272 (15)	−0.24839 (8)	0.01821 (17)
Te13	−0.14100 (5)	0.24898 (13)	0.73516 (7)	0.00966 (15)
Te14	0.14412 (5)	−0.25928 (12)	0.26327 (7)	0.00950 (15)
Te15	0.47043 (6)	−0.22541 (15)	0.25933 (8)	0.01787 (17)
Te16	−0.19992 (6)	−0.21440 (13)	0.25637 (8)	0.01333 (15)
Te21	0.02402 (6)	−0.26797 (14)	0.47512 (7)	0.01490 (16)
Te22	0.35186 (6)	−0.23200 (16)	0.45933 (8)	0.01757 (18)
Te23	−0.32036 (6)	0.75628 (14)	0.44475 (8)	0.01504 (17)
Te24	0.32617 (6)	0.23612 (13)	−0.43965 (8)	0.01532 (17)
Te25	−0.36180 (6)	0.26271 (16)	0.53810 (9)	0.01765 (18)
Te26	−0.02787 (6)	0.26934 (14)	0.52031 (7)	0.01552 (17)
Te31	0.16691 (6)	0.26742 (14)	0.16499 (7)	0.01255 (15)
Te32	0.47748 (6)	−0.69622 (12)	0.15611 (7)	0.01294 (15)
Te33	−0.13385 (6)	0.20567 (13)	0.17986 (7)	0.01126 (15)
Te34	0.13830 (6)	−0.22286 (13)	0.82285 (7)	0.01270 (16)
Te35	−0.47281 (6)	0.69647 (12)	0.84944 (7)	0.01172 (14)
Te36	−0.16613 (6)	−0.27778 (13)	−0.17126 (7)	0.01266 (15)
Ca11	−0.07336 (18)	−0.2885 (4)	0.1300 (2)	0.0124 (5)
Ca12	0.24215 (19)	−0.2105 (4)	0.1174 (3)	0.0152 (5)
Ca13	0.59507 (18)	−0.2513 (4)	0.1450 (2)	0.0147 (5)
Ca14	0.4081 (2)	0.2551 (5)	−0.1362 (3)	0.0136 (5)
Ca15	−0.23999 (18)	0.1991 (4)	0.8786 (2)	0.0145 (5)
Ca16	0.07423 (18)	0.2806 (4)	0.8653 (2)	0.0126 (5)
Ca21	−0.07958 (19)	−0.2404 (4)	0.6272 (2)	0.0139 (5)
Ca22	0.25671 (19)	−0.2699 (4)	0.5791 (2)	0.0148 (5)
Ca23	−0.4266 (2)	0.7818 (4)	0.6345 (2)	0.0175 (5)
Ca24	−0.56882 (19)	1.2301 (4)	0.3748 (2)	0.0190 (5)
Ca25	−0.2625 (2)	0.2765 (4)	0.4184 (2)	0.0161 (5)
Ca26	0.07507 (18)	0.2413 (4)	0.3640 (2)	0.0128 (5)
Ca31	0.02235 (19)	−0.2353 (4)	−0.0383 (2)	0.0138 (5)
Ca32	0.35047 (18)	−0.2362 (4)	−0.0660 (2)	0.0119 (5)
Ca33	0.67986 (18)	−0.2461 (4)	−0.0405 (2)	0.0130 (4)
Ca34	0.32641 (18)	0.2203 (5)	0.0431 (3)	0.0170 (5)
Ca35	−0.34874 (19)	0.2372 (4)	0.0646 (2)	0.0120 (5)
Ca36	−0.02092 (19)	0.2265 (4)	0.0361 (3)	0.0145 (5)
O11	0.2018 (6)	0.0261 (14)	−0.2568 (8)	0.0190 (18)*
O12	0.5562 (5)	−1.9667 (12)	−0.2035 (7)	0.0179 (14)*
O13	−0.1263 (6)	0.0637 (13)	0.7925 (7)	0.0116 (15)*
O14	0.1249 (6)	−0.0644 (13)	0.2037 (8)	0.0143 (16)*
O15	0.4646 (5)	−0.0405 (12)	0.2323 (7)	0.0183 (14)*
O16	−0.2053 (6)	−0.0215 (13)	0.2513 (7)	0.0120 (15)*
O21	0.0737 (7)	−0.5034 (15)	−0.2133 (8)	0.0222 (19)*
O22	0.3878 (6)	−0.4868 (14)	−0.2564 (8)	0.0281 (18)*
O23	−0.1768 (5)	0.4464 (12)	0.8794 (7)	0.0123 (14)*
O24	0.1834 (6)	−0.4664 (14)	0.1253 (8)	0.0190 (17)*
O25	0.5967 (6)	−0.5222 (14)	0.2477 (8)	0.0288 (18)*
O26	−0.0781 (6)	−0.4937 (13)	0.2095 (7)	0.0134 (15)*
O31	0.2797 (6)	−0.8831 (15)	−0.1159 (8)	0.0262 (19)*
O32	0.5298 (5)	−0.6246 (12)	−0.0888 (6)	0.0216 (14)*
O33	−0.2605 (6)	0.4507 (14)	0.6280 (8)	0.0184 (17)*
O34	0.2644 (6)	−0.4513 (14)	0.3713 (7)	0.0163 (16)*
O35	0.4028 (6)	−0.1568 (16)	0.0995 (8)	0.041 (2)*
O36	−0.2832 (6)	−0.1072 (13)	0.1012 (7)	0.0156 (15)*
O41	−0.0026 (6)	−0.2494 (14)	0.3040 (8)	0.0197 (17)*
O42	0.3335 (7)	−0.2261 (15)	0.2861 (8)	0.0256 (19)*
O43	−0.4058 (5)	0.9719 (13)	0.3142 (7)	0.0181 (15)*
O44	0.4176 (6)	0.0296 (13)	−0.3021 (7)	0.0204 (16)*
O45	−0.3377 (7)	0.2460 (15)	0.7108 (8)	0.0240 (18)*
O46	−0.0050 (7)	0.2671 (15)	0.6925 (9)	0.026 (2)*
O51	0.0502 (6)	−0.4938 (15)	0.4971 (8)	0.0230 (18)*
O52	0.4186 (6)	−0.5146 (15)	0.4880 (8)	0.0300 (19)*
O53	−0.2916 (6)	0.5258 (13)	0.3448 (7)	0.0207 (16)*
O54	0.2727 (6)	−0.4997 (14)	−0.3504 (7)	0.0228 (17)*
O55	−0.4120 (6)	0.5303 (14)	0.5144 (7)	0.0230 (16)*
O56	−0.0600 (6)	0.5007 (15)	0.4940 (8)	0.0258 (19)*
O61	−0.0986 (6)	−0.0184 (14)	0.5172 (8)	0.0195 (17)*
O62	0.2337 (6)	−0.0416 (15)	0.4826 (8)	0.0203 (18)*
O63	−0.4159 (5)	0.9180 (12)	0.5207 (6)	0.0170 (13)*
O64	0.4203 (6)	0.1142 (14)	−0.4997 (7)	0.0259 (17)*
O65	−0.2388 (6)	0.0460 (15)	0.5140 (8)	0.0211 (18)*
O66	0.0938 (6)	0.0204 (14)	0.4774 (8)	0.0187 (17)*
O71	0.0584 (6)	−0.4847 (14)	0.0490 (8)	0.0168 (17)*
O72	0.3822 (6)	−0.4807 (13)	0.0176 (7)	0.0142 (16)*
O73	−0.2516 (6)	0.4984 (14)	0.1032 (7)	0.0196 (16)*
O74	0.2576 (6)	−0.4998 (14)	0.9160 (7)	0.0194 (16)*
O75	−0.3792 (5)	0.4841 (13)	−0.0148 (7)	0.0123 (15)*
O76	−0.0578 (6)	−0.5188 (13)	−0.0538 (7)	0.0108 (15)*
O81	0.2219 (6)	0.0337 (14)	0.0376 (7)	0.0171 (16)*
O82	0.5437 (6)	0.0369 (13)	0.0505 (7)	0.0110 (15)*
O83	−0.1349 (6)	0.0338 (15)	0.0720 (8)	0.0205 (18)*
O84	0.1290 (7)	−0.0268 (15)	−0.0748 (8)	0.0224 (19)*
O85	−0.5412 (6)	0.9637 (14)	−0.0464 (8)	0.0172 (17)*
O86	−0.2259 (6)	−0.0390 (14)	−0.0511 (8)	0.0194 (17)*
O91	0.1051 (6)	−0.7429 (14)	0.2028 (8)	0.0191 (17)*
O92	0.3919 (5)	−1.6403 (12)	0.1836 (7)	0.0152 (15)*
O93	−0.0445 (6)	0.0913 (13)	0.1070 (7)	0.0151 (16)*
O94	0.0487 (6)	−0.1061 (14)	0.8937 (8)	0.0166 (16)*
O95	−0.3838 (5)	0.6375 (13)	0.8269 (7)	0.0162 (15)*
O96	−0.1086 (6)	−0.2540 (14)	−0.2066 (7)	0.0178 (17)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te11	0.0138 (3)	0.0104 (3)	0.0166 (4)	−0.0094 (3)	0.0073 (3)	−0.0026 (3)
Te12	0.0164 (3)	0.0252 (4)	0.0167 (4)	−0.0172 (3)	−0.0015 (3)	0.0082 (3)
Te13	0.0084 (3)	0.0089 (3)	0.0099 (3)	−0.0068 (3)	0.0017 (3)	0.0002 (2)
Te14	0.0091 (3)	0.0093 (3)	0.0093 (3)	−0.0074 (3)	0.0016 (3)	0.0004 (3)
Te15	0.0184 (3)	0.0288 (4)	0.0123 (3)	−0.0204 (3)	−0.0048 (3)	0.0095 (3)
Te16	0.0131 (3)	0.0117 (3)	0.0157 (4)	−0.0098 (3)	0.0051 (3)	−0.0004 (3)
Te21	0.0150 (4)	0.0159 (4)	0.0118 (4)	−0.0124 (3)	0.0035 (3)	−0.0013 (3)
Te22	0.0206 (4)	0.0250 (4)	0.0129 (4)	−0.0201 (4)	0.0035 (3)	−0.0021 (3)
Te23	0.0132 (4)	0.0160 (4)	0.0133 (4)	−0.0118 (3)	0.0009 (3)	0.0009 (3)
Te24	0.0143 (4)	0.0148 (4)	0.0130 (4)	−0.0113 (4)	0.0010 (3)	0.0017 (3)
Te25	0.0215 (4)	0.0276 (4)	0.0121 (3)	−0.0222 (4)	0.0037 (3)	−0.0030 (3)
Te26	0.0156 (4)	0.0167 (4)	0.0123 (4)	−0.0133 (4)	0.0026 (3)	−0.0014 (3)
Te31	0.0119 (3)	0.0135 (3)	0.0115 (4)	−0.0102 (3)	0.0005 (3)	0.0027 (3)
Te32	0.0113 (3)	0.0095 (3)	0.0112 (3)	−0.0071 (3)	0.0028 (3)	0.0004 (2)
Te33	0.0101 (3)	0.0112 (3)	0.0104 (3)	−0.0084 (3)	0.0020 (3)	−0.0001 (2)
Te34	0.0099 (3)	0.0139 (3)	0.0105 (4)	−0.0092 (3)	0.0016 (3)	0.0001 (3)
Te35	0.0110 (3)	0.0097 (3)	0.0114 (3)	−0.0079 (3)	0.0031 (2)	−0.0003 (2)
Te36	0.0129 (3)	0.0125 (3)	0.0118 (4)	−0.0103 (3)	0.0011 (3)	0.0018 (3)
Ca11	0.0112 (11)	0.0082 (10)	0.0139 (11)	−0.0069 (10)	0.0046 (9)	−0.0004 (8)
Ca12	0.0099 (11)	0.0122 (10)	0.0192 (13)	−0.0079 (10)	0.0006 (9)	0.0047 (9)
Ca13	0.0108 (10)	0.0126 (10)	0.0109 (10)	−0.0076 (9)	0.0019 (8)	0.0018 (8)
Ca14	0.0121 (10)	0.0128 (10)	0.0135 (11)	−0.0096 (10)	0.0059 (8)	−0.0027 (8)
Ca15	0.0110 (11)	0.0164 (11)	0.0144 (12)	−0.0101 (10)	0.0018 (9)	0.0049 (9)
Ca16	0.0132 (11)	0.0150 (11)	0.0117 (11)	−0.0121 (10)	0.0020 (9)	−0.0004 (9)
Ca21	0.0154 (11)	0.0130 (10)	0.0115 (11)	−0.0109 (10)	0.0066 (8)	−0.0025 (8)
Ca22	0.0141 (11)	0.0086 (10)	0.0141 (11)	−0.0080 (9)	0.0005 (9)	0.0024 (8)
Ca23	0.0126 (10)	0.0113 (9)	0.0130 (11)	−0.0060 (9)	0.0039 (8)	0.0040 (8)
Ca24	0.0116 (10)	0.0107 (9)	0.0162 (12)	−0.0044 (9)	0.0060 (9)	0.0038 (8)
Ca25	0.0215 (12)	0.0158 (11)	0.0119 (11)	−0.0152 (11)	0.0050 (9)	−0.0008 (8)
Ca26	0.0130 (11)	0.0091 (10)	0.0119 (10)	−0.0081 (10)	0.0019 (8)	0.0016 (8)
Ca31	0.0179 (12)	0.0117 (10)	0.0109 (11)	−0.0123 (10)	0.0025 (9)	−0.0010 (8)
Ca32	0.0121 (11)	0.0121 (10)	0.0118 (12)	−0.0102 (10)	0.0004 (8)	0.0013 (8)
Ca33	0.0099 (10)	0.0149 (10)	0.0106 (11)	−0.0096 (9)	0.0008 (8)	0.0013 (8)
Ca34	0.0113 (11)	0.0184 (11)	0.0131 (11)	−0.0106 (10)	0.0038 (9)	−0.0009 (9)
Ca35	0.0141 (11)	0.0132 (10)	0.0102 (12)	−0.0114 (10)	0.0029 (8)	−0.0003 (8)
Ca36	0.0157 (12)	0.0139 (11)	0.0153 (12)	−0.0120 (10)	0.0024 (9)	0.0032 (9)

Geometric parameters (Å, º)

Te11—O31^i	1.838 (9)	Ca14—O44	2.393 (8)
Te11—O11	1.870 (8)	Ca14—O72^i	2.407 (8)
Te11—O21^i	1.877 (9)	Ca14—O74^iii	2.445 (9)
Te11—Ca16^ii	3.394 (3)	Ca14—O85^viii	2.451 (8)
Te11—Ca32	3.409 (2)	Ca14—O82	2.496 (8)
Te11—Ca22^ii	3.763 (2)	Ca14—O12^iv	2.582 (8)
Te11—Ca21^iii	3.785 (3)	Ca14—O54^i	2.720 (8)
Te12—O12^iv	1.853 (7)	Ca14—O22^i	2.908 (8)
Te12—O22^i	1.865 (8)	Ca14—Te32^i	3.288 (3)
Te12—O32^i	1.889 (7)	Ca14—Te35^v	3.547 (3)
Te12—Ca32^i	3.474 (3)	Ca15—O45	2.310 (9)
Te12—Ca14	3.604 (3)	Ca15—O83^vii	2.320 (9)
Te12—Ca23^v	3.756 (3)	Ca15—O13	2.397 (8)
Te12—Ca33	3.786 (3)	Ca15—O75^vii	2.477 (8)
Te12—Ca22^iii	3.823 (3)	Ca15—O86^vii	2.486 (8)
Te12—Ca35^vi	3.830 (3)	Ca15—O95	2.530 (8)
Te13—O33	1.849 (8)	Ca15—O96^vii	2.682 (8)
Te13—O13	1.879 (7)	Ca15—Te36^vii	3.370 (3)
Te13—O23	1.889 (7)	Ca15—Te33^vii	3.577 (3)
Te13—Ca36^vii	3.628 (3)	Ca15—Ca31^vii	3.716 (4)
Te13—Ca21	3.683 (2)	Ca15—Ca35^vii	3.756 (4)
Te13—Ca31^vii	3.740 (3)	Ca16—O46	2.352 (9)
Te13—Ca25	3.747 (3)	Ca16—O84^vii	2.352 (9)
Te14—O24	1.871 (8)	Ca16—O76^xv	2.424 (9)
Te14—O34	1.874 (8)	Ca16—O11^vii	2.468 (9)
Te14—O14	1.896 (8)	Ca16—O71^xv	2.502 (8)
Te14—Ca31	3.647 (3)	Ca16—O81^vii	2.507 (8)
Te14—Ca26	3.665 (2)	Ca16—O21^xv	2.607 (9)
Te14—Ca22	3.700 (3)	Ca16—O96^xv	2.746 (8)
Te14—Ca36	3.744 (3)	Ca16—Te36^xv	3.344 (3)
Te15—O25	1.814 (8)	Ca16—Te31^vii	3.367 (3)
Te15—O35	1.821 (9)	Ca16—Te11^vii	3.394 (3)
Te15—O15	1.882 (7)	Ca16—Ca31^xv	3.780 (3)
Te15—Ca34	3.545 (3)	Ca21—O96^vii	2.327 (9)
Te15—Ca13	3.632 (3)	Ca21—O65	2.330 (9)
Te15—Ca35^viii	3.707 (3)	Ca21—O56^ix	2.342 (9)
Te15—Ca24^viii	3.730 (3)	Ca21—O21^vii	2.485 (9)
Te15—Ca25^viii	3.803 (3)	Ca21—O61	2.522 (9)
Te16—O36	1.862 (7)	Ca21—O13	2.546 (7)
Te16—O26	1.866 (8)	Ca21—O51	2.574 (9)
Te16—O16	1.878 (7)	Ca21—Ca25	3.703 (3)
Te16—Ca35	3.360 (2)	Ca21—Te11^xii	3.785 (3)
Te16—Ca11	3.403 (3)	Ca21—Ca31^vii	3.800 (4)
Te16—Ca25	3.778 (2)	Ca22—O22^vii	2.301 (9)
Te16—Ca26^ix	3.797 (3)	Ca22—O66	2.340 (9)
Te21—O41	1.829 (9)	Ca22—O54^vii	2.369 (8)
Te21—O61	1.864 (9)	Ca22—O62	2.402 (9)
Te21—O51	1.865 (8)	Ca22—O11^vii	2.439 (8)
Te21—Ca21	3.422 (3)	Ca22—O34	2.480 (8)
Te22—O52	1.811 (8)	Ca22—O52	2.924 (9)
Te22—O62	1.839 (9)	Ca22—Ca24^xi	3.649 (4)
Te22—O42	1.859 (9)	Ca22—Te24^xii	3.651 (2)
Te22—Ca22	3.482 (3)	Ca22—Ca26	3.721 (3)
Te23—O63	1.813 (7)	Ca23—O55	2.298 (8)
Te23—O43	1.855 (7)	Ca23—O33	2.342 (9)
Te23—O53	1.864 (7)	Ca23—O63	2.374 (7)
Te23—Ca13^x	3.357 (3)	Ca23—O95	2.381 (8)
Te23—Ca24	3.418 (3)	Ca23—O64^xiii	2.414 (8)
Te23—Ca25	3.694 (3)	Ca23—O12^xvi	2.461 (7)
Te23—Ca23	3.824 (3)	Ca23—O44^xiii	2.608 (8)
Te24—O54^i	1.828 (8)	Ca23—Te24^xiii	3.417 (3)
Te24—O64	1.850 (8)	Ca23—Ca33^xiii	3.667 (4)
Te24—O44	1.872 (8)	Ca23—Ca25	3.686 (4)
Te24—Ca14	3.399 (3)	Ca23—Ca14^xiii	3.730 (4)
Te24—Ca23^v	3.417 (3)	Ca24—O64^xiii	2.309 (8)
Te24—Ca22^iii	3.651 (2)	Ca24—O15^x	2.312 (7)
Te25—O45	1.850 (9)	Ca24—O92^xvii	2.328 (8)
Te25—O65	1.855 (9)	Ca24—O52^xviii	2.340 (9)
Te25—O55	1.877 (8)	Ca24—O34^xviii	2.342 (9)
Te25—Ca25	3.382 (3)	Ca24—O63	2.438 (7)
Te26—O56	1.833 (8)	Ca24—O43	2.701 (8)
Te26—O46	1.833 (9)	Ca24—Te32^xviii	3.572 (3)
Te26—O66	1.855 (9)	Ca24—Ca22^xviii	3.649 (4)
Te26—Ca26	3.440 (3)	Ca24—Te15^x	3.730 (3)
Te31—O91^i	1.864 (8)	Ca24—Ca13^x	3.737 (4)
Te31—O81	1.872 (8)	Ca25—O53	2.325 (8)
Te31—O71^i	1.874 (8)	Ca25—O61	2.342 (9)
Te31—Ca11^i	3.341 (3)	Ca25—O65	2.401 (9)
Te31—Ca12	3.361 (3)	Ca25—O16	2.459 (7)
Te31—Ca16^ii	3.367 (3)	Ca25—O25^x	2.463 (8)
Te31—Ca31^i	3.790 (3)	Ca25—O33	2.527 (8)
Te32—O82^ix	1.863 (7)	Ca25—O55	2.669 (9)
Te32—O92^i	1.870 (8)	Ca26—O91^i	2.305 (9)
Te32—O72	1.912 (8)	Ca26—O51^i	2.321 (8)
Te32—Ca12	3.233 (3)	Ca26—O62	2.344 (9)
Te32—Ca14^ix	3.288 (3)	Ca26—O26^i	2.455 (8)
Te32—Ca13^ix	3.538 (3)	Ca26—O14	2.503 (8)
Te32—Ca24^xi	3.571 (3)	Ca26—O66	2.543 (9)
Te33—O83	1.837 (8)	Ca26—O56	2.645 (9)
Te33—O73	1.845 (8)	Ca26—Ca36	3.720 (4)
Te33—O93	1.880 (8)	Ca26—Te16^i	3.796 (3)
Te33—Ca31	3.528 (3)	Ca31—O94^ii	2.293 (9)
Te33—Ca15^ii	3.577 (3)	Ca31—O71	2.294 (8)
Te33—Ca13^x	3.735 (3)	Ca31—O21	2.392 (9)
Te33—Ca11	3.754 (2)	Ca31—O93	2.433 (8)
Te34—O84^vii	1.856 (8)	Ca31—O13^ii	2.534 (8)
Te34—O94	1.857 (9)	Ca31—O24	2.643 (9)
Te34—O74	1.871 (8)	Ca31—O83	2.866 (9)
Te34—Ca12^vii	3.521 (3)	Ca31—Ca36	3.715 (2)
Te34—Ca36^vii	3.523 (3)	Ca31—Ca15^ii	3.716 (4)
Te34—Ca14^xii	3.721 (3)	Ca31—Te13^ii	3.740 (3)
Te34—Ca16	3.794 (2)	Ca32—O35	2.270 (9)
Te35—O85^vii	1.852 (8)	Ca32—O72	2.299 (8)
Te35—O75^vii	1.878 (8)	Ca32—O81	2.313 (9)
Te35—O95	1.907 (8)	Ca32—O31^i	2.487 (9)
Te35—Ca15	3.211 (3)	Ca32—O22	2.487 (8)
Te35—Ca13^xiii	3.315 (3)	Ca32—O32	2.561 (7)
Te35—Ca14^xiii	3.547 (3)	Ca32—O11	2.641 (9)
Te35—Ca23	3.617 (3)	Ca32—Te12^ix	3.474 (3)
Te35—Ca35^vii	3.810 (2)	Ca32—Ca16^ii	3.810 (4)
Te35—Ca34^xiii	3.823 (3)	Ca32—Ca14^ix	3.926 (3)
Te36—O86	1.836 (8)	Ca33—O36^vi	2.313 (8)
Te36—O96	1.860 (8)	Ca33—O82	2.323 (8)
Te36—O76	1.861 (7)	Ca33—O73^viii	2.327 (8)
Te36—Ca16^xiv	3.344 (3)	Ca33—O23^v	2.334 (8)
Te36—Ca15^ii	3.370 (3)	Ca33—O12^iv	2.348 (7)
Te36—Ca11	3.388 (3)	Ca33—O95^v	2.614 (7)
Te36—Ca36^ix	3.804 (3)	Ca33—Ca23^v	3.667 (4)
Ca11—O41	2.368 (8)	Ca33—Ca15^v	3.999 (4)
Ca11—O83	2.378 (8)	Ca33—Ca36^viii	4.175 (3)
Ca11—O71	2.439 (9)	Ca34—O85^viii	2.301 (9)
Ca11—O76	2.480 (8)	Ca34—O31^i	2.303 (9)
Ca11—O16	2.507 (8)	Ca34—O24^i	2.338 (9)
Ca11—O86	2.611 (8)	Ca34—O74^iii	2.369 (8)
Ca11—O26	2.620 (8)	Ca34—O15	2.557 (7)
Ca11—O91	2.687 (8)	Ca34—O35	2.660 (9)
Ca11—Te31^ix	3.341 (3)	Ca34—O92^iv	2.865 (7)
Ca12—O84	2.365 (9)	Ca34—Ca24^viii	3.818 (4)
Ca12—O42	2.369 (9)	Ca34—Te35^v	3.823 (3)
Ca12—O14	2.419 (9)	Ca35—O32^x	2.244 (7)
Ca12—O72	2.473 (9)	Ca35—O86	2.315 (9)
Ca12—O81	2.486 (8)	Ca35—O75	2.316 (8)
Ca12—O92^i	2.509 (7)	Ca35—O25^x	2.351 (8)
Ca12—O91^i	2.758 (8)	Ca35—O36	2.425 (7)
Ca12—O74^ii	2.965 (8)	Ca35—O16	2.570 (8)
Ca12—Te34^ii	3.521 (3)	Ca35—Te15^x	3.707 (3)
Ca12—Ca36	3.723 (4)	Ca35—Ca15^ii	3.756 (4)
Ca13—O15	2.394 (8)	Ca35—Te35^ii	3.810 (2)
Ca13—O73^viii	2.431 (9)	Ca35—Te12^xix	3.830 (3)
Ca13—O82	2.443 (8)	Ca36—O93	2.307 (8)
Ca13—O75^viii	2.446 (7)	Ca36—O76^i	2.347 (8)
Ca13—O53^viii	2.482 (8)	Ca36—O26^i	2.415 (8)
Ca13—O43^viii	2.500 (8)	Ca36—O94^ii	2.437 (8)
Ca13—O85^viii	2.536 (9)	Ca36—O14	2.492 (8)
Ca13—Te35^v	3.315 (3)	Ca36—O23^ii	2.560 (8)
Ca13—Te23^viii	3.357 (3)	Ca36—O84	2.787 (10)
Ca13—Te32^i	3.539 (3)	Ca36—Te34^ii	3.523 (3)
Ca13—Ca33	3.543 (4)	Ca36—Te13^ii	3.628 (3)
O31^i—Te11—O11	94.6 (4)	O71—Ca31—O13^ii	122.6 (3)
O31^i—Te11—O21^i	101.5 (4)	O21—Ca31—O13^ii	80.3 (3)
O11—Te11—O21^i	93.3 (4)	O93—Ca31—O13^ii	90.3 (3)
O12^iv—Te12—O22^i	95.1 (3)	O94^ii—Ca31—O24	81.8 (3)
O12^iv—Te12—O32^i	101.2 (3)	O71—Ca31—O24	79.5 (3)
O22^i—Te12—O32^i	89.8 (3)	O21—Ca31—O24	106.1 (3)
O33—Te13—O13	99.4 (3)	O93—Ca31—O24	80.1 (3)
O33—Te13—O23	101.6 (3)	O13^ii—Ca31—O24	157.9 (3)
O13—Te13—O23	98.1 (3)	O94^ii—Ca31—O83	129.4 (3)
O24—Te14—O34	101.2 (3)	O71—Ca31—O83	69.0 (3)
O24—Te14—O14	100.5 (3)	O21—Ca31—O83	123.0 (3)
O34—Te14—O14	97.9 (3)	O93—Ca31—O83	61.1 (3)
O25—Te15—O35	104.6 (4)	O13^ii—Ca31—O83	76.9 (3)
O25—Te15—O15	99.2 (3)	O35—Ca32—O72	103.7 (3)
O35—Te15—O15	88.3 (4)	O35—Ca32—O81	82.7 (3)
O36—Te16—O26	101.3 (3)	O72—Ca32—O81	77.4 (3)
O36—Te16—O16	92.9 (3)	O35—Ca32—O31^i	70.9 (3)
O26—Te16—O16	94.1 (3)	O72—Ca32—O31^i	163.1 (3)
O41—Te21—O61	103.8 (4)	O81—Ca32—O31^i	85.9 (3)
O41—Te21—O51	103.2 (4)	O35—Ca32—O22	147.3 (3)
O61—Te21—O51	91.2 (4)	O72—Ca32—O22	81.8 (3)
O54^i—Te24—O64	102.1 (3)	O81—Ca32—O22	129.5 (3)
O54^i—Te24—O44	95.2 (3)	O31^i—Ca32—O22	111.6 (3)
O64—Te24—O44	91.6 (3)	O35—Ca32—O32	85.0 (3)
O45—Te25—O65	100.3 (4)	O72—Ca32—O32	84.3 (3)
O45—Te25—O55	104.3 (3)	O81—Ca32—O32	154.8 (3)
O65—Te25—O55	93.4 (4)	O31^i—Ca32—O32	110.6 (3)
O91^i—Te31—O81	94.7 (3)	O22—Ca32—O32	63.3 (2)
O91^i—Te31—O71^i	93.7 (4)	O35—Ca32—O11	132.5 (3)
O81—Te31—O71^i	91.8 (4)	O72—Ca32—O11	114.7 (3)
O82^ix—Te32—O92^i	97.5 (3)	O81—Ca32—O11	79.6 (3)
O82^ix—Te32—O72	92.2 (3)	O31^i—Ca32—O11	64.1 (3)
O92^i—Te32—O72	89.4 (3)	O22—Ca32—O11	68.4 (3)
O83—Te33—O73	96.8 (4)	O32—Ca32—O11	124.4 (3)
O83—Te33—O93	93.9 (4)	O36^vi—Ca33—O82	85.7 (3)
O73—Te33—O93	102.1 (4)	O36^vi—Ca33—O73^viii	94.1 (3)
O84^vii—Te34—O94	92.1 (4)	O82—Ca33—O73^viii	83.3 (3)
O84^vii—Te34—O74	94.6 (4)	O36^vi—Ca33—O23^v	94.7 (3)
O94—Te34—O74	102.4 (4)	O82—Ca33—O23^v	175.3 (3)
O85^vii—Te35—O75^vii	92.9 (3)	O73^viii—Ca33—O23^v	92.0 (3)
O85^vii—Te35—O95	98.1 (3)	O36^vi—Ca33—O12^iv	107.3 (3)
O75^vii—Te35—O95	88.0 (3)	O82—Ca33—O12^iv	79.6 (3)
O86—Te36—O96	93.5 (4)	O73^viii—Ca33—O12^iv	151.4 (3)
O86—Te36—O76	93.1 (3)	O23^v—Ca33—O12^iv	104.7 (3)
O96—Te36—O76	93.5 (3)	O36^vi—Ca33—O95^v	169.3 (3)
O41—Ca11—O83	76.7 (3)	O82—Ca33—O95^v	84.1 (3)
O41—Ca11—O71	78.7 (3)	O73^viii—Ca33—O95^v	81.8 (3)
O83—Ca11—O71	75.8 (3)	O23^v—Ca33—O95^v	95.3 (3)
O41—Ca11—O76	150.7 (3)	O12^iv—Ca33—O95^v	73.8 (2)
O83—Ca11—O76	112.9 (3)	O85^viii—Ca34—O31^i	88.4 (3)
O71—Ca11—O76	77.3 (3)	O85^viii—Ca34—O24^i	170.0 (3)
O41—Ca11—O16	86.3 (3)	O31^i—Ca34—O24^i	95.9 (3)
O83—Ca11—O16	93.4 (3)	O85^viii—Ca34—O74^iii	81.6 (3)
O71—Ca11—O16	163.1 (3)	O31^i—Ca34—O74^iii	92.8 (3)
O76—Ca11—O16	119.3 (3)	O24^i—Ca34—O74^iii	89.1 (3)
O41—Ca11—O86	141.3 (3)	O85^viii—Ca34—O15	79.7 (3)
O83—Ca11—O86	68.8 (3)	O31^i—Ca34—O15	125.2 (3)
O71—Ca11—O86	108.3 (3)	O24^i—Ca34—O15	104.9 (3)
O76—Ca11—O86	63.6 (3)	O74^iii—Ca34—O15	136.7 (3)
O16—Ca11—O86	78.9 (3)	O85^viii—Ca34—O35	88.9 (3)
O41—Ca11—O26	107.7 (3)	O31^i—Ca34—O35	67.3 (3)
O83—Ca11—O26	156.7 (3)	O24^i—Ca34—O35	101.1 (3)
O71—Ca11—O26	127.4 (3)	O74^iii—Ca34—O35	158.2 (3)
O76—Ca11—O26	74.9 (3)	O15—Ca34—O35	59.2 (3)
O16—Ca11—O26	64.6 (2)	O85^viii—Ca34—O92^iv	80.6 (3)
O86—Ca11—O26	97.9 (3)	O31^i—Ca34—O92^iv	164.0 (3)
O41—Ca11—O91	76.4 (3)	O24^i—Ca34—O92^iv	93.3 (3)
O83—Ca11—O91	135.1 (3)	O74^iii—Ca34—O92^iv	74.3 (2)
O71—Ca11—O91	64.0 (3)	O15—Ca34—O92^iv	64.3 (2)
O76—Ca11—O91	78.1 (2)	O35—Ca34—O92^iv	123.5 (3)
O16—Ca11—O91	119.9 (3)	O32^x—Ca35—O86	99.2 (3)
O86—Ca11—O91	141.5 (3)	O32^x—Ca35—O75	86.9 (3)
O26—Ca11—O91	67.1 (2)	O86—Ca35—O75	79.8 (3)
O84—Ca12—O42	146.1 (3)	O32^x—Ca35—O25^x	113.0 (3)
O84—Ca12—O14	88.5 (3)	O86—Ca35—O25^x	145.2 (3)
O42—Ca12—O14	106.9 (3)	O75—Ca35—O25^x	88.9 (3)
O84—Ca12—O72	93.4 (3)	O32^x—Ca35—O36	92.8 (3)
O42—Ca12—O72	81.9 (3)	O86—Ca35—O36	82.7 (3)
O14—Ca12—O72	160.6 (3)	O75—Ca35—O36	162.2 (3)
O84—Ca12—O81	69.1 (3)	O25^x—Ca35—O36	107.5 (3)
O42—Ca12—O81	77.7 (3)	O32^x—Ca35—O16	158.0 (3)
O14—Ca12—O81	127.1 (3)	O86—Ca35—O16	83.4 (3)
O72—Ca12—O81	71.2 (3)	O75—Ca35—O16	115.0 (3)
O84—Ca12—O92^i	131.0 (3)	O25^x—Ca35—O16	71.8 (3)
O42—Ca12—O92^i	76.9 (3)	O36—Ca35—O16	65.6 (2)
O14—Ca12—O92^i	100.0 (3)	O93—Ca36—O76^i	159.5 (3)
O72—Ca12—O92^i	64.6 (3)	O93—Ca36—O26^i	93.2 (3)
O81—Ca12—O92^i	131.3 (3)	O76^i—Ca36—O26^i	81.3 (3)
O84—Ca12—O91^i	83.2 (3)	O93—Ca36—O94^ii	76.5 (2)
O42—Ca12—O91^i	75.7 (3)	O76^i—Ca36—O94^ii	110.5 (3)
O14—Ca12—O91^i	67.4 (2)	O26^i—Ca36—O94^ii	167.9 (3)
O72—Ca12—O91^i	132.0 (3)	O93—Ca36—O14	75.8 (3)
O81—Ca12—O91^i	62.9 (3)	O76^i—Ca36—O14	122.4 (3)
O92^i—Ca12—O91^i	144.5 (3)	O26^i—Ca36—O14	81.4 (3)
O84—Ca12—O74^ii	60.6 (3)	O94^ii—Ca36—O14	89.7 (3)
O42—Ca12—O74^ii	143.8 (3)	O93—Ca36—O23^ii	81.8 (3)
O14—Ca12—O74^ii	94.3 (2)	O76^i—Ca36—O23^ii	80.4 (3)
O72—Ca12—O74^ii	70.1 (2)	O26^i—Ca36—O23^ii	104.4 (3)
O81—Ca12—O74^ii	112.5 (3)	O94^ii—Ca36—O23^ii	80.8 (3)
O92^i—Ca12—O74^ii	70.6 (2)	O14—Ca36—O23^ii	157.2 (3)
O91^i—Ca12—O74^ii	140.3 (2)	O93—Ca36—O84	129.8 (3)
O15—Ca13—O73^viii	167.2 (3)	O76^i—Ca36—O84	67.8 (3)
O15—Ca13—O82	109.1 (3)	O26^i—Ca36—O84	124.2 (3)
O73^viii—Ca13—O82	78.7 (3)	O94^ii—Ca36—O84	61.1 (3)
O15—Ca13—O75^viii	104.1 (3)	O14—Ca36—O84	78.2 (3)
O73^viii—Ca13—O75^viii	81.6 (3)	O23^ii—Ca36—O84	114.1 (3)
O82—Ca13—O75^viii	111.2 (3)	Te11—O11—Ca22^ii	121.1 (4)
O15—Ca13—O53^viii	89.0 (3)	Te11—O11—Ca16^ii	102.1 (3)
O73^viii—Ca13—O53^viii	78.3 (3)	Ca22^ii—O11—Ca16^ii	129.0 (4)
O82—Ca13—O53^viii	129.7 (3)	Te11—O11—Ca32	96.6 (3)
O75^viii—Ca13—O53^viii	108.8 (3)	Ca22^ii—O11—Ca32	103.6 (3)
O15—Ca13—O43^viii	82.4 (3)	Ca16^ii—O11—Ca32	96.4 (3)
O73^viii—Ca13—O43^viii	91.0 (3)	Te12^xx—O12—Ca33^xx	128.3 (4)
O82—Ca13—O43^viii	70.3 (2)	Te12^xx—O12—Ca23^xxi	120.4 (3)
O75^viii—Ca13—O43^viii	171.9 (3)	Ca33^xx—O12—Ca23^xxi	99.4 (3)
O53^viii—Ca13—O43^viii	66.0 (2)	Te12^xx—O12—Ca14^xx	107.6 (3)
O15—Ca13—O85^viii	78.5 (3)	Ca33^xx—O12—Ca14^xx	99.3 (3)
O73^viii—Ca13—O85^viii	114.3 (3)	Ca23^xxi—O12—Ca14^xx	95.4 (3)
O82—Ca13—O85^viii	64.6 (2)	Te13—O13—Ca15	128.2 (4)
O75^viii—Ca13—O85^viii	65.7 (3)	Te13—O13—Ca31^vii	115.1 (4)
O53^viii—Ca13—O85^viii	164.1 (3)	Ca15—O13—Ca31^vii	97.8 (3)
O43^viii—Ca13—O85^viii	121.0 (3)	Te13—O13—Ca21	111.8 (3)
O44—Ca14—O72^i	173.9 (3)	Ca15—O13—Ca21	101.9 (3)
O44—Ca14—O74^iii	96.2 (3)	Ca31^vii—O13—Ca21	96.8 (2)
O72^i—Ca14—O74^iii	80.9 (3)	Te14—O14—Ca12	125.3 (4)
O44—Ca14—O85^viii	70.4 (3)	Te14—O14—Ca36	116.5 (4)
O72^i—Ca14—O85^viii	113.8 (3)	Ca12—O14—Ca36	98.6 (3)
O74^iii—Ca14—O85^viii	77.1 (3)	Te14—O14—Ca26	112.1 (4)
O44—Ca14—O82	118.7 (3)	Ca12—O14—Ca26	103.5 (3)
O72^i—Ca14—O82	67.4 (3)	Ca36—O14—Ca26	96.3 (3)
O74^iii—Ca14—O82	112.0 (3)	Te15—O15—Ca24^viii	125.3 (4)
O85^viii—Ca14—O82	65.1 (2)	Te15—O15—Ca13	115.7 (3)
O44—Ca14—O12^iv	85.0 (3)	Ca24^viii—O15—Ca13	105.1 (3)
O72^i—Ca14—O12^iv	97.4 (3)	Te15—O15—Ca34	104.9 (3)
O74^iii—Ca14—O12^iv	174.2 (3)	Ca24^viii—O15—Ca34	103.2 (3)
O85^viii—Ca14—O12^iv	108.6 (3)	Ca13—O15—Ca34	98.5 (3)
O82—Ca14—O12^iv	72.1 (3)	Te16—O16—Ca25	120.6 (4)
O44—Ca14—O54^i	64.2 (2)	Te16—O16—Ca11	100.8 (3)
O72^i—Ca14—O54^i	109.8 (3)	Ca25—O16—Ca11	130.8 (3)
O74^iii—Ca14—O54^i	75.6 (3)	Te16—O16—Ca35	96.9 (3)
O85^viii—Ca14—O54^i	123.1 (3)	Ca25—O16—Ca35	103.1 (3)
O82—Ca14—O54^i	170.7 (3)	Ca11—O16—Ca35	96.5 (3)
O12^iv—Ca14—O54^i	99.9 (2)	Te11^ix—O21—Ca31	132.1 (4)
O44—Ca14—O22^i	105.1 (3)	Te11^ix—O21—Ca21^ii	119.7 (4)
O72^i—Ca14—O22^i	71.7 (3)	Ca31—O21—Ca21^ii	102.4 (3)
O74^iii—Ca14—O22^i	114.7 (3)	Te11^ix—O21—Ca16^xiv	97.0 (3)
O85^viii—Ca14—O22^i	168.1 (3)	Ca31—O21—Ca16^xiv	98.1 (3)
O82—Ca14—O22^i	109.7 (3)	Ca21^ii—O21—Ca16^xiv	98.7 (3)
O12^iv—Ca14—O22^i	59.6 (2)	Te12^ix—O22—Ca22^ii	132.8 (4)
O54^i—Ca14—O22^i	61.3 (2)	Te12^ix—O22—Ca32	105.0 (4)
O45—Ca15—O83^vii	150.7 (3)	Ca22^ii—O22—Ca32	112.9 (3)
O45—Ca15—O13	106.7 (3)	Te12^ix—O22—Ca14^ix	95.6 (3)
O83^vii—Ca15—O13	91.0 (3)	Ca22^ii—O22—Ca14^ix	109.0 (3)
O45—Ca15—O75^vii	83.6 (3)	Ca32—O22—Ca14^ix	93.1 (3)
O83^vii—Ca15—O75^vii	89.5 (3)	Te13—O23—Ca33^xiii	130.6 (4)
O13—Ca15—O75^vii	155.9 (2)	Te13—O23—Ca36^vii	108.3 (3)
O45—Ca15—O86^vii	78.8 (3)	Ca33^xiii—O23—Ca36^vii	117.0 (3)
O83^vii—Ca15—O86^vii	71.9 (3)	Te14—O24—Ca34^ix	132.6 (4)
O13—Ca15—O86^vii	129.3 (3)	Te14—O24—Ca31	106.5 (4)
O75^vii—Ca15—O86^vii	73.5 (3)	Ca34^ix—O24—Ca31	115.9 (3)
O45—Ca15—O95	77.5 (3)	Te15—O25—Ca35^viii	125.3 (4)
O83^vii—Ca15—O95	124.2 (3)	Te15—O25—Ca25^viii	124.9 (4)
O13—Ca15—O95	96.9 (3)	Ca35^viii—O25—Ca25^viii	109.8 (3)
O75^vii—Ca15—O95	63.4 (3)	Te16—O26—Ca36^ix	133.1 (4)
O86^vii—Ca15—O95	132.5 (3)	Te16—O26—Ca26^ix	122.4 (4)
O45—Ca15—O96^vii	79.0 (3)	Ca36^ix—O26—Ca26^ix	99.6 (3)
O83^vii—Ca15—O96^vii	86.1 (3)	Te16—O26—Ca11	97.3 (3)
O13—Ca15—O96^vii	69.0 (2)	Ca36^ix—O26—Ca11	97.2 (3)
O75^vii—Ca15—O96^vii	135.1 (3)	Ca26^ix—O26—Ca11	97.4 (3)
O86^vii—Ca15—O96^vii	62.7 (3)	Te11^ix—O31—Ca34^ix	143.0 (4)
O95—Ca15—O96^vii	147.7 (3)	Te11^ix—O31—Ca32^ix	103.0 (4)
O46—Ca16—O84^vii	78.7 (3)	Ca34^ix—O31—Ca32^ix	113.4 (4)
O46—Ca16—O76^xv	77.2 (3)	Te12^ix—O32—Ca35^viii	135.7 (4)
O84^vii—Ca16—O76^xv	74.3 (3)	Te12^ix—O32—Ca32	101.6 (3)
O46—Ca16—O11^vii	88.4 (3)	Ca35^viii—O32—Ca32	122.6 (3)
O84^vii—Ca16—O11^vii	96.9 (3)	Te13—O33—Ca23	140.3 (4)
O76^xv—Ca16—O11^vii	164.2 (3)	Te13—O33—Ca25	116.9 (4)
O46—Ca16—O71^xv	147.5 (3)	Ca23—O33—Ca25	98.3 (3)
O84^vii—Ca16—O71^xv	112.8 (3)	Te14—O34—Ca24^xi	143.1 (4)
O76^xv—Ca16—O71^xv	77.1 (3)	Te14—O34—Ca22	115.7 (4)
O11^vii—Ca16—O71^xv	118.6 (3)	Ca24^xi—O34—Ca22	98.3 (3)
O46—Ca16—O81^vii	143.5 (3)	Te15—O35—Ca32	148.6 (5)
O84^vii—Ca16—O81^vii	68.9 (3)	Te15—O35—Ca34	103.0 (4)
O76^xv—Ca16—O81^vii	108.5 (3)	Ca32—O35—Ca34	108.4 (3)
O11^vii—Ca16—O81^vii	79.5 (3)	Te16—O36—Ca33^xix	133.6 (4)
O71^xv—Ca16—O81^vii	65.0 (3)	Te16—O36—Ca35	102.4 (3)
O46—Ca16—O21^xv	106.0 (3)	Ca33^xix—O36—Ca35	123.9 (3)
O84^vii—Ca16—O21^xv	160.6 (3)	Te21—O41—Ca11	136.2 (4)
O76^xv—Ca16—O21^xv	124.9 (3)	Te22—O42—Ca12	131.3 (5)
O11^vii—Ca16—O21^xv	64.9 (3)	Te23—O43—Ca13^x	99.8 (3)
O71^xv—Ca16—O21^xv	73.6 (3)	Te23—O43—Ca24	95.4 (3)
O81^vii—Ca16—O21^xv	99.7 (3)	Ca13^x—O43—Ca24	91.8 (2)
O46—Ca16—O96^xv	73.3 (3)	Te24—O44—Ca14	105.0 (3)
O84^vii—Ca16—O96^xv	132.7 (3)	Te24—O44—Ca23^v	98.1 (3)
O76^xv—Ca16—O96^xv	62.9 (3)	Ca14—O44—Ca23^v	96.4 (3)
O11^vii—Ca16—O96^xv	119.2 (3)	Te25—O45—Ca15	134.8 (5)
O71^xv—Ca16—O96^xv	77.4 (3)	Te26—O46—Ca16	137.9 (5)
O81^vii—Ca16—O96^xv	142.3 (3)	Te21—O51—Ca26^ix	134.4 (4)
O21^xv—Ca16—O96^xv	65.8 (3)	Te21—O51—Ca21	99.6 (3)
O96^vii—Ca21—O65	95.3 (3)	Ca26^ix—O51—Ca21	111.1 (3)
O96^vii—Ca21—O56^ix	95.8 (3)	Te22—O52—Ca24^xi	135.9 (4)
O65—Ca21—O56^ix	81.5 (3)	Te22—O52—Ca22	91.6 (3)
O96^vii—Ca21—O21^vii	74.4 (3)	Ca24^xi—O52—Ca22	87.0 (3)
O65—Ca21—O21^vii	168.1 (3)	Te23—O53—Ca25	123.4 (4)
O56^ix—Ca21—O21^vii	105.2 (3)	Te23—O53—Ca13^x	100.2 (3)
O96^vii—Ca21—O61	148.1 (3)	Ca25—O53—Ca13^x	122.4 (3)
O65—Ca21—O61	77.7 (3)	Te24^ix—O54—Ca22^ii	120.3 (4)
O56^ix—Ca21—O61	113.5 (3)	Te24^ix—O54—Ca14^ix	94.7 (3)
O21^vii—Ca21—O61	107.8 (3)	Ca22^ii—O54—Ca14^ix	113.3 (3)
O96^vii—Ca21—O13	72.5 (3)	Te25—O55—Ca23	138.0 (4)
O65—Ca21—O13	93.0 (3)	Te25—O55—Ca25	94.5 (3)
O56^ix—Ca21—O13	166.6 (3)	Ca23—O55—Ca25	95.5 (3)
O21^vii—Ca21—O13	78.3 (3)	Te26—O56—Ca21^i	133.9 (5)
O61—Ca21—O13	76.9 (3)	Te26—O56—Ca26	98.8 (3)
O96^vii—Ca21—O51	143.6 (3)	Ca21^i—O56—Ca26	108.0 (3)
O65—Ca21—O51	115.1 (3)	Te21—O61—Ca25	139.5 (4)
O56^ix—Ca21—O51	71.0 (3)	Te21—O61—Ca21	101.5 (3)
O21^vii—Ca21—O51	76.7 (3)	Ca25—O61—Ca21	99.1 (3)
O61—Ca21—O51	63.1 (3)	Te22—O62—Ca26	136.2 (5)
O13—Ca21—O51	122.3 (3)	Te22—O62—Ca22	109.7 (4)
O22^vii—Ca22—O66	157.9 (3)	Ca26—O62—Ca22	103.3 (3)
O22^vii—Ca22—O54^vii	75.9 (3)	Te23—O63—Ca23	131.4 (3)
O66—Ca22—O54^vii	95.8 (3)	Te23—O63—Ca24	106.1 (3)
O22^vii—Ca22—O62	109.9 (3)	Ca23—O63—Ca24	109.9 (3)
O66—Ca22—O62	80.1 (3)	Te24—O64—Ca24^v	139.1 (4)
O54^vii—Ca22—O62	173.1 (3)	Te24—O64—Ca23^v	105.8 (4)
O22^vii—Ca22—O11^vii	74.9 (3)	Ca24^v—O64—Ca23^v	113.1 (3)
O66—Ca22—O11^vii	88.5 (3)	Te25—O65—Ca21	139.1 (5)
O54^vii—Ca22—O11^vii	107.1 (3)	Te25—O65—Ca25	104.5 (4)
O62—Ca22—O11^vii	78.5 (3)	Ca21—O65—Ca25	103.0 (3)
O22^vii—Ca22—O34	123.1 (3)	Te26—O66—Ca22	138.2 (4)
O66—Ca22—O34	75.3 (3)	Te26—O66—Ca26	101.8 (3)
O54^vii—Ca22—O34	83.9 (3)	Ca22—O66—Ca26	99.2 (3)
O62—Ca22—O34	89.6 (3)	Te31^ix—O71—Ca31	130.5 (4)
O11^vii—Ca22—O34	161.4 (3)	Te31^ix—O71—Ca11	100.7 (4)
O22^vii—Ca22—O52	72.5 (3)	Ca31—O71—Ca11	115.5 (3)
O66—Ca22—O52	128.4 (3)	Te31^ix—O71—Ca16^xiv	99.6 (3)
O54^vii—Ca22—O52	119.4 (3)	Ca31—O71—Ca16^xiv	103.9 (3)
O62—Ca22—O52	60.5 (3)	Ca11—O71—Ca16^xiv	102.2 (3)
O11^vii—Ca22—O52	112.4 (3)	Te32—O72—Ca32	131.4 (4)
O34—Ca22—O52	72.7 (3)	Te32—O72—Ca14^ix	98.5 (3)
O55—Ca23—O33	81.9 (3)	Ca32—O72—Ca14^ix	113.0 (3)
O55—Ca23—O63	111.7 (3)	Te32—O72—Ca12	94.2 (3)
O33—Ca23—O63	75.7 (3)	Ca32—O72—Ca12	106.0 (3)
O55—Ca23—O95	93.0 (3)	Ca14^ix—O72—Ca12	112.2 (3)
O33—Ca23—O95	88.9 (3)	Te33—O73—Ca33^x	142.7 (5)
O63—Ca23—O95	148.2 (3)	Te33—O73—Ca13^x	121.1 (4)
O55—Ca23—O64^xiii	90.7 (3)	Ca33^x—O73—Ca13^x	96.2 (3)
O33—Ca23—O64^xiii	137.0 (3)	Te34—O74—Ca34^xii	140.8 (4)
O63—Ca23—O64^xiii	68.0 (2)	Te34—O74—Ca14^xii	118.5 (4)
O95—Ca23—O64^xiii	133.9 (3)	Ca34^xii—O74—Ca14^xii	98.2 (3)
O55—Ca23—O12^xvi	168.6 (3)	Te34—O74—Ca12^vii	90.5 (3)
O33—Ca23—O12^xvi	101.1 (3)	Ca34^xii—O74—Ca12^vii	99.0 (3)
O63—Ca23—O12^xvi	79.7 (2)	Ca14^xii—O74—Ca12^vii	96.5 (3)
O95—Ca23—O12^xvi	76.1 (2)	Te35^ii—O75—Ca35	130.3 (4)
O64^xiii—Ca23—O12^xvi	94.4 (3)	Te35^ii—O75—Ca13^x	99.3 (3)
O55—Ca23—O44^xiii	90.0 (3)	Ca35—O75—Ca13^x	113.1 (3)
O33—Ca23—O44^xiii	157.0 (3)	Te35^ii—O75—Ca15^ii	94.0 (3)
O63—Ca23—O44^xiii	127.2 (2)	Ca35—O75—Ca15^ii	103.2 (3)
O95—Ca23—O44^xiii	70.0 (3)	Ca13^x—O75—Ca15^ii	116.5 (3)
O64^xiii—Ca23—O44^xiii	64.1 (3)	Te36—O76—Ca36^ix	129.0 (4)
O12^xvi—Ca23—O44^xiii	83.1 (2)	Te36—O76—Ca16^xiv	101.8 (3)
O64^xiii—Ca24—O15^x	83.9 (3)	Ca36^ix—O76—Ca16^xiv	114.8 (3)
O64^xiii—Ca24—O92^xvii	151.3 (3)	Te36—O76—Ca11	101.7 (3)
O15^x—Ca24—O92^xvii	77.3 (3)	Ca36^ix—O76—Ca11	103.0 (3)
O64^xiii—Ca24—O52^xviii	110.0 (3)	Ca16^xiv—O76—Ca11	103.3 (3)
O15^x—Ca24—O52^xviii	164.9 (3)	Te31—O81—Ca32	139.2 (4)
O92^xvii—Ca24—O52^xviii	91.8 (3)	Te31—O81—Ca12	100.0 (3)
O64^xiii—Ca24—O34^xviii	74.3 (3)	Ca32—O81—Ca12	105.1 (3)
O15^x—Ca24—O34^xviii	103.0 (3)	Te31—O81—Ca16^ii	99.5 (3)
O92^xvii—Ca24—O34^xviii	88.9 (3)	Ca32—O81—Ca16^ii	104.4 (3)
O52^xviii—Ca24—O34^xviii	87.0 (3)	Ca12—O81—Ca16^ii	104.9 (3)
O64^xiii—Ca24—O63	68.6 (2)	Te32^i—O82—Ca33	136.6 (4)
O15^x—Ca24—O63	93.3 (2)	Te32^i—O82—Ca13	109.8 (4)
O92^xvii—Ca24—O63	133.3 (3)	Ca33—O82—Ca13	96.0 (3)
O52^xviii—Ca24—O63	86.6 (3)	Te32^i—O82—Ca14	96.8 (3)
O34^xviii—Ca24—O63	137.4 (3)	Ca33—O82—Ca14	102.5 (3)
O64^xiii—Ca24—O43	127.4 (3)	Ca13—O82—Ca14	116.0 (3)
O15^x—Ca24—O43	79.7 (2)	Te33—O83—Ca15^ii	118.3 (4)
O92^xvii—Ca24—O43	70.3 (3)	Te33—O83—Ca11	125.4 (4)
O52^xviii—Ca24—O43	86.9 (3)	Ca15^ii—O83—Ca11	114.0 (3)
O34^xviii—Ca24—O43	158.2 (3)	Te33—O83—Ca31	94.7 (3)
O63—Ca24—O43	63.0 (2)	Ca15^ii—O83—Ca31	90.9 (3)
O53—Ca25—O61	100.4 (3)	Ca11—O83—Ca31	99.2 (3)
O53—Ca25—O65	173.9 (3)	Te34^ii—O84—Ca16^ii	128.3 (4)
O61—Ca25—O65	80.0 (3)	Te34^ii—O84—Ca12	112.5 (4)
O53—Ca25—O16	106.8 (3)	Ca16^ii—O84—Ca12	114.1 (4)
O61—Ca25—O16	87.1 (3)	Te34^ii—O84—Ca36	96.7 (4)
O65—Ca25—O16	79.3 (3)	Ca16^ii—O84—Ca36	102.6 (3)
O53—Ca25—O25^x	80.1 (3)	Ca12—O84—Ca36	92.2 (3)
O61—Ca25—O25^x	158.0 (3)	Te35^ii—O85—Ca34^x	133.8 (4)
O65—Ca25—O25^x	101.9 (3)	Te35^ii—O85—Ca14^x	110.3 (4)
O16—Ca25—O25^x	71.9 (3)	Ca34^x—O85—Ca14^x	100.0 (3)
O53—Ca25—O33	82.1 (3)	Te35^ii—O85—Ca13^x	96.9 (3)
O61—Ca25—O33	73.4 (3)	Ca34^x—O85—Ca13^x	101.7 (3)
O65—Ca25—O33	92.2 (3)	Ca14^x—O85—Ca13^x	114.2 (3)
O16—Ca25—O33	159.8 (3)	Te36—O86—Ca35	146.0 (4)
O25^x—Ca25—O33	128.0 (3)	Te36—O86—Ca15^ii	101.4 (4)
O53—Ca25—O55	111.2 (3)	Ca35—O86—Ca15^ii	102.9 (3)
O61—Ca25—O55	128.0 (3)	Te36—O86—Ca11	97.7 (3)
O65—Ca25—O55	64.5 (3)	Ca35—O86—Ca11	100.4 (3)
O16—Ca25—O55	119.4 (3)	Ca15^ii—O86—Ca11	101.2 (3)
O25^x—Ca25—O55	70.4 (3)	Te31^ix—O91—Ca26^ix	144.4 (4)
O33—Ca25—O55	71.6 (3)	Te31^ix—O91—Ca11	92.7 (3)
O91^i—Ca26—O51^i	95.9 (3)	Ca26^ix—O91—Ca11	99.4 (3)
O91^i—Ca26—O62	95.6 (3)	Te31^ix—O91—Ca12^ix	91.2 (3)
O51^i—Ca26—O62	82.0 (3)	Ca26^ix—O91—Ca12^ix	99.2 (3)
O91^i—Ca26—O26^i	76.0 (3)	Ca11—O91—Ca12^ix	142.0 (3)
O51^i—Ca26—O26^i	103.2 (3)	Te32^ix—O92—Ca24^xxii	116.2 (3)
O62—Ca26—O26^i	170.5 (3)	Te32^ix—O92—Ca12^ix	94.0 (3)
O91^i—Ca26—O14	73.6 (3)	Ca24^xxii—O92—Ca12^ix	124.7 (3)
O51^i—Ca26—O14	167.9 (3)	Te32^ix—O92—Ca34^xx	131.7 (3)
O62—Ca26—O14	93.0 (3)	Ca24^xxii—O92—Ca34^xx	94.1 (3)
O26^i—Ca26—O14	80.4 (3)	Ca12^ix—O92—Ca34^xx	98.4 (2)
O91^i—Ca26—O66	149.7 (3)	Te33—O93—Ca36	140.7 (4)
O51^i—Ca26—O66	111.9 (3)	Te33—O93—Ca31	109.1 (3)
O62—Ca26—O66	77.2 (3)	Ca36—O93—Ca31	103.2 (3)
O26^i—Ca26—O66	107.8 (3)	Te34—O94—Ca31^vii	140.7 (4)
O14—Ca26—O66	77.4 (3)	Te34—O94—Ca36^vii	109.5 (3)
O91^i—Ca26—O56	143.4 (3)	Ca31^vii—O94—Ca36^vii	103.5 (3)
O51^i—Ca26—O56	70.0 (3)	Te35—O95—Ca23	114.6 (3)
O62—Ca26—O56	114.6 (3)	Te35—O95—Ca15	91.6 (3)
O26^i—Ca26—O56	74.9 (3)	Ca23—O95—Ca15	124.5 (3)
O14—Ca26—O56	122.0 (3)	Te35—O95—Ca33^xiii	132.8 (4)
O66—Ca26—O56	62.3 (3)	Ca23—O95—Ca33^xiii	94.3 (3)
O94^ii—Ca31—O71	158.5 (3)	Ca15—O95—Ca33^xiii	102.0 (3)
O94^ii—Ca31—O21	93.6 (3)	Te36—O96—Ca21^ii	142.3 (4)
O71—Ca31—O21	81.5 (3)	Te36—O96—Ca15^ii	94.0 (3)
O94^ii—Ca31—O93	76.8 (2)	Ca21^ii—O96—Ca15^ii	99.9 (3)
O71—Ca31—O93	110.1 (3)	Te36—O96—Ca16^xiv	91.0 (3)
O21—Ca31—O93	168.0 (3)	Ca21^ii—O96—Ca16^xiv	98.9 (3)
O94^ii—Ca31—O13^ii	76.6 (3)	Ca15^ii—O96—Ca16^xiv	141.9 (3)

Symmetry codes: (i) x, y+1, z; (ii) x, y, z−1; (iii) x, y+1, z−1; (iv) x, y+2, z; (v) x+1, y−1, z−1; (vi) x+1, y, z; (vii) x, y, z+1; (viii) x+1, y−1, z; (ix) x, y−1, z; (x) x−1, y+1, z; (xi) x+1, y−2, z; (xii) x, y−1, z+1; (xiii) x−1, y+1, z+1; (xiv) x, y−1, z−1; (xv) x, y+1, z+1; (xvi) x−1, y+3, z+1; (xvii) x−1, y+3, z; (xviii) x−1, y+2, z; (xix) x−1, y, z; (xx) x, y−2, z; (xxi) x+1, y−3, z−1; (xxii) x+1, y−3, z.

(b-CaTeO3-295) calcium(II) tellurium(IV) oxide - beta

Crystal data

CaO3Te	Z = 18
Mr = 215.68	F(000) = 1728
Triclinic, P1	Dx = 4.240 Mg m^−3
Hall symbol: P 1	Mo Kα radiation, λ = 0.71073 Å
a = 25.6220 (4) Å	Cell parameters from 25930 reflections
b = 10.2426 (2) Å	θ = 2.1–36.3°
c = 11.3327 (2) Å	µ = 10.12 mm^−1
α = 107.218 (1)°	T = 295 K
β = 110.245 (2)°	Fragment, colourless
γ = 33.019 (1)°	0.12 × 0.08 × 0.03 mm
V = 1520.42 (5) Å^3

Data collection

Nonius Kappa-CCD diffractometer	25930 independent reflections
Radiation source: fine-focus sealed tube	19234 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.000
ω–scans	θmax = 36.3°, θmin = 2.1°
Absorption correction: multi-scan HKL-SCALEPACK (Otwinowsky & Minor, 2003)	h = −42→41
Tmin = 0.376, Tmax = 0.786	k = −16→16
25930 measured reflections	l = −18→18

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0372P)^2 + 2.6344P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.051	(Δ/σ)max = 0.007
wR(F^2) = 0.105	Δρmax = 2.98 e Å^−3
S = 1.04	Δρmin = −3.53 e Å^−3
25930 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
813 parameters	Extinction coefficient: 0.00096 (3)
3 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.45 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Te11	0.19487 (6)	0.22004 (13)	−0.26521 (7)	0.01439 (16)
Te12	0.52120 (6)	0.26161 (14)	−0.24889 (7)	0.01896 (17)
Te13	−0.14117 (5)	0.24957 (12)	0.73532 (7)	0.01046 (15)
Te14	0.14402 (5)	−0.25884 (12)	0.26328 (6)	0.00988 (15)
Te15	0.47094 (6)	−0.22737 (15)	0.25904 (7)	0.01879 (17)
Te16	−0.19993 (6)	−0.21432 (13)	0.25621 (7)	0.01373 (15)
Te21	0.02418 (6)	−0.26831 (13)	0.47506 (7)	0.01576 (17)
Te22	0.35222 (6)	−0.23313 (15)	0.45956 (8)	0.01822 (18)
Te23	−0.32047 (6)	0.75683 (14)	0.44481 (7)	0.01618 (18)
Te24	0.32607 (6)	0.23619 (13)	−0.43982 (7)	0.01618 (18)
Te25	−0.36138 (6)	0.26169 (16)	0.53847 (8)	0.01864 (18)
Te26	−0.02792 (6)	0.26960 (13)	0.52049 (7)	0.01620 (17)
Te31	0.16689 (6)	0.26772 (14)	0.16495 (7)	0.01330 (15)
Te32	0.47736 (6)	−0.69634 (12)	0.15612 (7)	0.01337 (15)
Te33	−0.13416 (6)	0.20662 (12)	0.17973 (6)	0.01197 (15)
Te34	0.13796 (6)	−0.22179 (12)	0.82260 (7)	0.01338 (16)
Te35	−0.47289 (5)	0.69673 (12)	0.84952 (7)	0.01258 (14)
Te36	−0.16616 (6)	−0.27729 (13)	−0.17110 (7)	0.01344 (15)
Ca11	−0.07335 (18)	−0.2881 (4)	0.1302 (2)	0.0127 (5)
Ca12	0.24225 (19)	−0.2108 (4)	0.1176 (2)	0.0161 (5)
Ca13	0.59529 (19)	−0.2523 (4)	0.1449 (2)	0.0153 (5)
Ca14	0.4079 (2)	0.2555 (5)	−0.1363 (3)	0.0153 (5)
Ca15	−0.23990 (18)	0.1991 (4)	0.8786 (2)	0.0154 (5)
Ca16	0.07436 (18)	0.2802 (4)	0.8655 (2)	0.0132 (5)
Ca21	−0.07990 (19)	−0.2395 (4)	0.6274 (2)	0.0153 (5)
Ca22	0.25643 (19)	−0.2691 (4)	0.5788 (2)	0.0158 (5)
Ca23	−0.42666 (19)	0.7815 (4)	0.6351 (2)	0.0179 (5)
Ca24	−0.56908 (19)	1.2299 (4)	0.3748 (2)	0.0195 (5)
Ca25	−0.26207 (19)	0.2762 (4)	0.4180 (2)	0.0171 (5)
Ca26	0.07488 (18)	0.2420 (4)	0.3640 (2)	0.0143 (5)
Ca31	0.02214 (19)	−0.2346 (4)	−0.0380 (2)	0.0142 (5)
Ca32	0.35033 (19)	−0.2357 (4)	−0.0658 (2)	0.0132 (5)
Ca33	0.67943 (18)	−0.2452 (4)	−0.0404 (2)	0.0137 (4)
Ca34	0.32575 (18)	0.2226 (4)	0.0431 (3)	0.0185 (5)
Ca35	−0.34924 (19)	0.2383 (4)	0.0645 (2)	0.0126 (5)
Ca36	−0.02145 (19)	0.2279 (4)	0.0366 (3)	0.0160 (5)
O11	0.2022 (6)	0.0231 (14)	−0.2579 (8)	0.0180 (18)
O12	0.5550 (7)	−1.9671 (14)	−0.2044 (8)	0.026 (2)
O13	−0.1261 (6)	0.0615 (13)	0.7931 (7)	0.0132 (16)
O14	0.1256 (6)	−0.0668 (13)	0.2048 (8)	0.0144 (17)
O15	0.4632 (7)	−0.0393 (14)	0.2300 (8)	0.027 (2)
O16	−0.2048 (6)	−0.0248 (13)	0.2497 (7)	0.0126 (15)
O21	0.0744 (6)	−0.5025 (13)	−0.2135 (7)	0.0162 (17)
O22	0.3889 (7)	−0.4816 (16)	−0.2561 (8)	0.041 (3)
O23	−0.1769 (6)	0.4484 (13)	0.8783 (7)	0.0163 (17)
O24	0.1830 (6)	−0.4641 (13)	0.1239 (7)	0.0164 (16)
O25	0.5977 (7)	−0.5152 (15)	0.2472 (9)	0.051 (3)
O26	−0.0779 (6)	−0.4941 (14)	0.2071 (7)	0.0201 (19)
O31	0.2796 (7)	−0.8855 (15)	−0.1159 (8)	0.029 (2)
O32	0.5285 (4)	−0.6216 (11)	−0.0904 (6)	0.0235 (14)
O33	−0.2615 (6)	0.4501 (13)	0.6278 (8)	0.0214 (18)
O34	0.2632 (5)	−0.4509 (13)	0.3708 (7)	0.0170 (17)
O35	0.4050 (7)	−0.166 (2)	0.0986 (8)	0.060 (3)
O36	−0.2837 (6)	−0.1075 (13)	0.1011 (7)	0.0162 (15)
O41	−0.0019 (7)	−0.2520 (15)	0.3028 (7)	0.024 (2)
O42	0.3329 (7)	−0.2277 (16)	0.2872 (7)	0.0248 (19)
O43	−0.4059 (7)	0.9681 (15)	0.3116 (8)	0.027 (2)
O44	0.4156 (6)	0.0302 (14)	−0.3048 (8)	0.0231 (18)
O45	−0.3386 (7)	0.2453 (16)	0.7115 (8)	0.027 (2)
O46	−0.0041 (7)	0.2639 (16)	0.6919 (8)	0.027 (2)
O51	0.0530 (8)	−0.4977 (15)	0.4980 (9)	0.032 (2)
O52	0.4172 (7)	−0.5157 (16)	0.4883 (8)	0.039 (3)
O53	−0.2877 (7)	0.5202 (16)	0.3463 (8)	0.031 (2)
O54	0.2766 (7)	−0.5046 (14)	−0.3495 (8)	0.028 (2)
O55	−0.4152 (7)	0.5332 (15)	0.5141 (8)	0.028 (2)
O56	−0.0584 (7)	0.4985 (15)	0.4940 (9)	0.030 (2)
O61	−0.0973 (6)	−0.0188 (14)	0.5182 (8)	0.0221 (19)
O62	0.2336 (6)	−0.0439 (13)	0.4817 (8)	0.0225 (19)
O63	−0.4169 (7)	0.9172 (14)	0.5197 (8)	0.031 (2)
O64	0.4201 (6)	0.1111 (15)	−0.5011 (8)	0.033 (2)
O65	−0.2396 (6)	0.0471 (14)	0.5125 (8)	0.0215 (18)
O66	0.0938 (6)	0.0220 (14)	0.4778 (8)	0.022 (2)
O71	0.0587 (6)	−0.4848 (14)	0.0480 (8)	0.0153 (17)
O72	0.3828 (6)	−0.4820 (13)	0.0178 (8)	0.0154 (17)
O73	−0.2526 (6)	0.4986 (14)	0.1011 (8)	0.0233 (19)
O74	0.2558 (6)	−0.4990 (14)	0.9129 (8)	0.0192 (17)
O75	−0.3794 (6)	0.4849 (14)	−0.0134 (7)	0.0157 (17)
O76	−0.0580 (6)	−0.5192 (13)	−0.0551 (7)	0.0140 (17)
O81	0.2223 (6)	0.0334 (13)	0.0385 (8)	0.0187 (18)
O82	0.5441 (6)	0.0367 (13)	0.0520 (8)	0.0168 (18)
O83	−0.1339 (7)	0.0298 (14)	0.0715 (8)	0.022 (2)
O84	0.1303 (7)	−0.0312 (15)	−0.0750 (8)	0.026 (2)
O85	−0.5418 (5)	0.9650 (13)	−0.0460 (7)	0.0124 (16)
O86	−0.2248 (6)	−0.0388 (13)	−0.0492 (8)	0.0205 (19)
O91	0.1062 (6)	−0.7452 (14)	0.2047 (7)	0.0208 (18)
O92	0.3921 (6)	−1.6412 (14)	0.1843 (7)	0.0203 (17)
O93	−0.0455 (6)	0.0929 (14)	0.1073 (8)	0.0185 (17)
O94	0.0490 (6)	−0.1057 (13)	0.8950 (8)	0.0192 (17)
O95	−0.3847 (5)	0.6376 (12)	0.8265 (7)	0.0148 (15)
O96	−0.1073 (6)	−0.2563 (14)	−0.2045 (7)	0.0191 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te11	0.0148 (3)	0.0110 (3)	0.0167 (4)	−0.0100 (3)	0.0075 (3)	−0.0026 (3)
Te12	0.0172 (3)	0.0262 (4)	0.0169 (4)	−0.0180 (3)	−0.0021 (3)	0.0090 (3)
Te13	0.0101 (3)	0.0098 (3)	0.0106 (3)	−0.0080 (3)	0.0016 (3)	0.0005 (2)
Te14	0.0093 (3)	0.0094 (3)	0.0100 (3)	−0.0074 (3)	0.0014 (3)	0.0008 (3)
Te15	0.0205 (4)	0.0305 (4)	0.0130 (3)	−0.0222 (3)	−0.0037 (3)	0.0088 (3)
Te16	0.0143 (3)	0.0125 (3)	0.0155 (3)	−0.0108 (3)	0.0047 (3)	0.0001 (3)
Te21	0.0156 (4)	0.0164 (4)	0.0128 (4)	−0.0129 (3)	0.0030 (3)	−0.0011 (3)
Te22	0.0208 (4)	0.0248 (4)	0.0135 (3)	−0.0199 (3)	0.0035 (3)	−0.0020 (3)
Te23	0.0149 (4)	0.0183 (4)	0.0139 (4)	−0.0136 (4)	0.0009 (3)	0.0015 (3)
Te24	0.0153 (4)	0.0153 (4)	0.0131 (4)	−0.0119 (4)	0.0004 (3)	0.0018 (3)
Te25	0.0236 (4)	0.0289 (4)	0.0133 (3)	−0.0238 (4)	0.0041 (3)	−0.0033 (3)
Te26	0.0171 (4)	0.0180 (4)	0.0123 (4)	−0.0145 (4)	0.0030 (3)	−0.0017 (3)
Te31	0.0138 (4)	0.0140 (3)	0.0119 (3)	−0.0113 (3)	−0.0001 (3)	0.0035 (3)
Te32	0.0129 (3)	0.0104 (3)	0.0112 (3)	−0.0085 (3)	0.0025 (3)	0.0005 (2)
Te33	0.0106 (3)	0.0119 (3)	0.0110 (3)	−0.0088 (3)	0.0016 (3)	0.0006 (2)
Te34	0.0111 (3)	0.0143 (3)	0.0115 (3)	−0.0100 (3)	0.0021 (3)	−0.0004 (3)
Te35	0.0114 (3)	0.0105 (3)	0.0123 (3)	−0.0083 (3)	0.0028 (2)	−0.0003 (2)
Te36	0.0133 (3)	0.0136 (3)	0.0124 (4)	−0.0109 (3)	0.0014 (3)	0.0013 (3)
Ca11	0.0124 (11)	0.0110 (10)	0.0125 (11)	−0.0089 (10)	0.0032 (9)	0.0006 (8)
Ca12	0.0114 (11)	0.0154 (11)	0.0185 (12)	−0.0100 (10)	0.0004 (9)	0.0056 (9)
Ca13	0.0131 (11)	0.0145 (10)	0.0119 (10)	−0.0100 (10)	0.0034 (8)	0.0001 (8)
Ca14	0.0135 (11)	0.0131 (10)	0.0154 (10)	−0.0101 (10)	0.0051 (8)	−0.0018 (8)
Ca15	0.0123 (11)	0.0152 (11)	0.0173 (12)	−0.0104 (10)	0.0022 (9)	0.0042 (9)
Ca16	0.0152 (12)	0.0154 (11)	0.0119 (11)	−0.0133 (11)	0.0021 (9)	−0.0003 (8)
Ca21	0.0169 (11)	0.0125 (10)	0.0135 (10)	−0.0111 (10)	0.0067 (9)	−0.0021 (8)
Ca22	0.0173 (11)	0.0103 (10)	0.0129 (11)	−0.0103 (10)	0.0002 (9)	0.0026 (8)
Ca23	0.0122 (10)	0.0109 (9)	0.0126 (10)	−0.0054 (9)	0.0040 (8)	0.0031 (7)
Ca24	0.0145 (11)	0.0130 (9)	0.0150 (11)	−0.0074 (9)	0.0054 (9)	0.0030 (8)
Ca25	0.0217 (12)	0.0154 (10)	0.0128 (11)	−0.0150 (10)	0.0036 (9)	−0.0002 (8)
Ca26	0.0168 (11)	0.0137 (10)	0.0118 (10)	−0.0123 (10)	0.0016 (8)	0.0023 (8)
Ca31	0.0197 (12)	0.0128 (10)	0.0104 (11)	−0.0135 (11)	0.0025 (9)	0.0002 (8)
Ca32	0.0144 (11)	0.0141 (10)	0.0135 (12)	−0.0123 (10)	0.0001 (9)	0.0022 (8)
Ca33	0.0127 (10)	0.0176 (10)	0.0093 (10)	−0.0124 (9)	0.0015 (8)	−0.0003 (8)
Ca34	0.0120 (11)	0.0185 (11)	0.0145 (11)	−0.0104 (10)	0.0026 (9)	0.0016 (9)
Ca35	0.0154 (11)	0.0128 (10)	0.0113 (12)	−0.0119 (10)	0.0026 (8)	−0.0002 (8)
Ca36	0.0181 (12)	0.0149 (11)	0.0173 (12)	−0.0137 (11)	0.0024 (10)	0.0024 (9)
O11	0.024 (4)	0.016 (4)	0.023 (4)	−0.018 (4)	0.007 (3)	−0.005 (3)
O12	0.031 (4)	0.018 (4)	0.026 (4)	−0.018 (4)	0.014 (3)	0.001 (3)
O13	0.015 (4)	0.014 (4)	0.013 (4)	−0.012 (4)	0.003 (3)	0.002 (3)
O14	0.014 (4)	0.012 (4)	0.021 (4)	−0.011 (4)	0.007 (3)	−0.003 (3)
O15	0.033 (5)	0.014 (3)	0.034 (5)	−0.016 (4)	0.022 (4)	−0.005 (3)
O16	0.012 (4)	0.015 (4)	0.011 (3)	−0.011 (3)	0.006 (3)	−0.003 (3)
O21	0.009 (4)	0.010 (3)	0.020 (4)	−0.006 (3)	0.005 (3)	−0.001 (3)
O22	0.019 (4)	0.025 (5)	0.018 (4)	−0.007 (4)	0.013 (3)	−0.010 (3)
O23	0.017 (4)	0.016 (4)	0.013 (4)	−0.013 (4)	0.010 (3)	−0.009 (3)
O24	0.014 (4)	0.016 (4)	0.017 (4)	−0.012 (3)	0.005 (3)	−0.002 (3)
O25	0.025 (5)	0.008 (4)	0.033 (5)	0.005 (3)	0.011 (4)	0.009 (3)
O26	0.021 (4)	0.017 (4)	0.013 (4)	−0.014 (4)	0.004 (3)	−0.001 (3)
O31	0.032 (5)	0.034 (5)	0.027 (4)	−0.031 (5)	−0.006 (4)	0.004 (3)
O32	0.014 (3)	0.027 (3)	0.019 (3)	−0.016 (3)	−0.002 (2)	0.002 (3)
O33	0.009 (4)	0.010 (4)	0.024 (4)	−0.004 (3)	0.002 (3)	0.002 (3)
O34	0.010 (4)	0.016 (4)	0.011 (4)	−0.009 (3)	−0.008 (3)	0.005 (3)
O35	0.088 (7)	0.124 (9)	0.030 (4)	−0.100 (8)	−0.022 (4)	0.028 (5)
O36	0.016 (4)	0.018 (3)	0.018 (4)	−0.014 (3)	−0.001 (3)	0.007 (3)
O41	0.034 (5)	0.029 (4)	0.006 (3)	−0.024 (4)	0.007 (3)	−0.001 (3)
O42	0.036 (5)	0.037 (5)	0.011 (4)	−0.033 (5)	0.003 (3)	−0.001 (3)
O43	0.034 (5)	0.023 (4)	0.019 (4)	−0.022 (4)	0.008 (3)	0.002 (3)
O44	0.021 (4)	0.014 (4)	0.018 (4)	−0.010 (4)	0.003 (3)	0.008 (3)
O45	0.026 (5)	0.036 (5)	0.018 (4)	−0.024 (4)	0.009 (3)	−0.001 (3)
O46	0.035 (5)	0.041 (5)	0.015 (4)	−0.034 (5)	−0.003 (4)	0.004 (4)
O51	0.053 (7)	0.025 (5)	0.027 (5)	−0.032 (5)	0.012 (4)	0.000 (4)
O52	0.030 (5)	0.025 (4)	0.026 (5)	−0.017 (4)	−0.001 (4)	0.005 (4)
O53	0.051 (6)	0.039 (5)	0.016 (4)	−0.040 (5)	0.001 (4)	0.003 (3)
O54	0.038 (5)	0.009 (3)	0.032 (5)	−0.016 (4)	0.026 (4)	−0.011 (3)
O55	0.036 (5)	0.022 (4)	0.015 (4)	−0.023 (4)	−0.005 (3)	0.007 (3)
O56	0.042 (6)	0.023 (5)	0.023 (5)	−0.027 (5)	0.013 (4)	−0.010 (4)
O61	0.017 (4)	0.015 (4)	0.019 (4)	−0.010 (4)	0.009 (3)	−0.003 (3)
O62	0.010 (4)	0.011 (4)	0.030 (5)	−0.005 (3)	0.005 (3)	0.001 (3)
O63	0.021 (4)	0.015 (4)	0.029 (4)	−0.007 (4)	0.013 (3)	0.005 (3)
O64	0.013 (4)	0.025 (4)	0.031 (4)	−0.007 (4)	0.004 (3)	0.018 (3)
O65	0.021 (4)	0.024 (4)	0.021 (4)	−0.018 (4)	0.005 (3)	0.004 (3)
O66	0.017 (4)	0.016 (4)	0.022 (5)	−0.012 (4)	0.004 (4)	−0.001 (3)
O71	0.014 (4)	0.015 (4)	0.016 (4)	−0.012 (4)	0.001 (3)	0.003 (3)
O72	0.017 (4)	0.010 (3)	0.016 (4)	−0.010 (3)	0.008 (3)	−0.004 (3)
O73	0.010 (4)	0.010 (4)	0.034 (5)	−0.004 (3)	0.006 (3)	0.004 (3)
O74	0.009 (4)	0.012 (4)	0.027 (4)	−0.005 (3)	0.006 (3)	0.006 (3)
O75	0.020 (4)	0.017 (4)	0.013 (4)	−0.015 (4)	0.001 (3)	0.005 (3)
O76	0.018 (4)	0.014 (4)	0.009 (4)	−0.013 (4)	0.001 (3)	0.005 (3)
O81	0.018 (4)	0.012 (4)	0.022 (4)	−0.010 (4)	0.008 (3)	0.001 (3)
O82	0.018 (4)	0.010 (3)	0.015 (4)	−0.010 (4)	0.005 (3)	−0.001 (3)
O83	0.031 (5)	0.024 (4)	0.020 (4)	−0.026 (4)	−0.009 (4)	0.010 (3)
O84	0.032 (5)	0.024 (4)	0.022 (5)	−0.025 (5)	−0.006 (4)	0.005 (3)
O85	0.007 (3)	0.010 (3)	0.013 (4)	−0.006 (3)	0.003 (3)	−0.001 (3)
O86	0.017 (4)	0.010 (4)	0.022 (4)	−0.007 (4)	0.015 (3)	−0.005 (3)
O91	0.021 (4)	0.025 (4)	0.019 (4)	−0.018 (4)	0.003 (3)	0.005 (3)
O92	0.022 (4)	0.028 (4)	0.019 (4)	−0.020 (4)	0.011 (3)	−0.001 (3)
O93	0.012 (4)	0.023 (4)	0.022 (4)	−0.014 (4)	0.005 (3)	0.001 (3)
O94	0.015 (4)	0.015 (4)	0.026 (4)	−0.011 (4)	0.006 (3)	0.001 (3)
O95	0.015 (4)	0.013 (3)	0.014 (3)	−0.011 (3)	0.004 (3)	0.000 (3)
O96	0.029 (5)	0.024 (4)	0.023 (4)	−0.023 (4)	0.012 (4)	−0.002 (3)

Geometric parameters (Å, º)

Te11—O31^i	1.831 (8)	Ca14—O72^i	2.407 (8)
Te11—O21^i	1.871 (8)	Ca14—O44	2.429 (9)
Te11—O11	1.887 (7)	Ca14—O85^viii	2.454 (8)
Te11—Ca16^ii	3.397 (3)	Ca14—O74^iii	2.462 (9)
Te11—Ca32	3.406 (2)	Ca14—O82	2.513 (9)
Te11—Ca22^ii	3.762 (2)	Ca14—O12^iv	2.561 (10)
Te11—Ca21^iii	3.794 (3)	Ca14—O54^i	2.687 (10)
Te12—O22^i	1.844 (10)	Ca14—O22^i	2.973 (12)
Te12—O12^iv	1.867 (8)	Ca14—Te32^i	3.289 (3)
Te12—O32^i	1.887 (6)	Ca14—Te35^v	3.548 (3)
Te12—Ca32^i	3.485 (3)	Ca15—O83^vii	2.324 (8)
Te12—Ca14	3.602 (3)	Ca15—O45	2.326 (9)
Te12—Ca23^v	3.751 (3)	Ca15—O13	2.383 (9)
Te12—Ca33	3.782 (3)	Ca15—O86^vii	2.477 (8)
Te12—Ca22^iii	3.827 (3)	Ca15—O75^vii	2.490 (9)
Te12—Ca35^vi	3.835 (3)	Ca15—O95	2.529 (7)
Te13—O33	1.863 (8)	Ca15—O96^vii	2.688 (8)
Te13—O23	1.886 (7)	Ca15—Te36^vii	3.368 (2)
Te13—O13	1.901 (7)	Ca15—Te33^vii	3.576 (3)
Te13—Ca36^vii	3.630 (3)	Ca15—Ca31^vii	3.713 (4)
Te13—Ca21	3.683 (2)	Ca15—Ca35^vii	3.761 (4)
Te13—Ca31^vii	3.743 (3)	Ca16—O46	2.360 (8)
Te13—Ca25	3.749 (2)	Ca16—O84^vii	2.370 (9)
Te14—O34	1.857 (7)	Ca16—O76^xv	2.421 (10)
Te14—O24	1.875 (7)	Ca16—O11^vii	2.479 (9)
Te14—O14	1.879 (8)	Ca16—O71^xv	2.498 (8)
Te14—Ca31	3.646 (2)	Ca16—O81^vii	2.515 (9)
Te14—Ca26	3.668 (2)	Ca16—O21^xv	2.634 (9)
Te14—Ca22	3.698 (2)	Ca16—O96^xv	2.729 (8)
Te14—Ca36	3.745 (3)	Ca16—Te36^xv	3.346 (3)
Te14—Ca12	3.839 (3)	Ca16—Te31^vii	3.367 (3)
Te15—O25	1.808 (9)	Ca16—Te11^vii	3.397 (3)
Te15—O35	1.823 (8)	Ca16—Ca31^xv	3.785 (3)
Te15—O15	1.883 (9)	Ca21—O96^vii	2.340 (8)
Te15—Ca34	3.562 (3)	Ca21—O56^ix	2.342 (8)
Te15—Ca13	3.630 (3)	Ca21—O65	2.343 (9)
Te15—Ca35^viii	3.693 (3)	Ca21—O21^vii	2.494 (8)
Te15—Ca24^viii	3.735 (3)	Ca21—O13	2.535 (7)
Te15—Ca25^viii	3.802 (3)	Ca21—O61	2.535 (9)
Te16—O16	1.862 (7)	Ca21—O51	2.606 (11)
Te16—O36	1.867 (8)	Ca21—Ca25	3.705 (3)
Te16—O26	1.879 (9)	Ca21—Te11^xii	3.794 (3)
Te16—Ca35	3.364 (2)	Ca21—Ca31^vii	3.804 (3)
Te16—Ca11	3.403 (3)	Ca22—O22^vii	2.321 (10)
Te16—Ca25	3.780 (2)	Ca22—O66	2.335 (9)
Te16—Ca26^ix	3.795 (3)	Ca22—O54^vii	2.350 (9)
Te21—O41	1.841 (8)	Ca22—O62	2.380 (9)
Te21—O61	1.852 (9)	Ca22—O11^vii	2.417 (7)
Te21—O51	1.859 (8)	Ca22—O34	2.489 (7)
Te21—Ca21	3.427 (3)	Ca22—O52	2.889 (11)
Te22—O52	1.832 (9)	Ca22—Ca24^xi	3.650 (4)
Te22—O42	1.847 (8)	Ca22—Te24^xii	3.656 (2)
Te22—O62	1.849 (9)	Ca22—Ca26	3.720 (3)
Te22—Ca22	3.477 (3)	Ca23—O55	2.322 (8)
Te23—O63	1.828 (9)	Ca23—O33	2.329 (8)
Te23—O43	1.859 (8)	Ca23—O63	2.364 (10)
Te23—O53	1.861 (8)	Ca23—O95	2.379 (8)
Te23—Ca13^x	3.360 (3)	Ca23—O64^xiii	2.420 (9)
Te23—Ca24	3.421 (3)	Ca23—O12^xvi	2.440 (9)
Te23—Ca25	3.693 (2)	Ca23—O44^xiii	2.627 (10)
Te23—Ca23	3.834 (3)	Ca23—Te24^xiii	3.419 (3)
Te24—O54^i	1.830 (7)	Ca23—Ca33^xiii	3.664 (3)
Te24—O64	1.840 (9)	Ca23—Ca25	3.696 (4)
Te24—O44	1.850 (8)	Ca23—Ca14^xiii	3.728 (4)
Te24—Ca14	3.401 (3)	Ca24—O52^xvii	2.316 (9)
Te24—Ca23^v	3.419 (3)	Ca24—O64^xiii	2.320 (9)
Te24—Ca22^iii	3.656 (2)	Ca24—O92^xviii	2.321 (8)
Te25—O65	1.845 (9)	Ca24—O15^x	2.328 (8)
Te25—O45	1.858 (9)	Ca24—O34^xvii	2.356 (8)
Te25—O55	1.863 (8)	Ca24—O63	2.429 (9)
Te25—Ca25	3.394 (3)	Ca24—O43	2.705 (10)
Te26—O46	1.827 (8)	Ca24—Te32^xvii	3.575 (3)
Te26—O56	1.839 (9)	Ca24—Ca22^xvii	3.650 (4)
Te26—O66	1.856 (9)	Ca24—Te15^x	3.735 (3)
Te26—Ca26	3.443 (3)	Ca24—Ca13^x	3.743 (4)
Te31—O81	1.867 (8)	Ca25—O53	2.326 (9)
Te31—O91^i	1.871 (8)	Ca25—O61	2.359 (9)
Te31—O71^i	1.878 (8)	Ca25—O65	2.404 (8)
Te31—Ca11^i	3.341 (3)	Ca25—O25^x	2.446 (11)
Te31—Ca12	3.366 (3)	Ca25—O16	2.483 (7)
Te31—Ca16^ii	3.367 (3)	Ca25—O33	2.518 (8)
Te31—Ca31^i	3.790 (2)	Ca25—O55	2.730 (11)
Te32—O82^ix	1.854 (8)	Ca26—O91^i	2.289 (8)
Te32—O92^i	1.871 (8)	Ca26—O51^i	2.326 (9)
Te32—O72	1.907 (8)	Ca26—O62	2.341 (9)
Te32—Ca12	3.231 (3)	Ca26—O26^i	2.465 (9)
Te32—Ca14^ix	3.289 (3)	Ca26—O14	2.509 (7)
Te32—Ca13^ix	3.544 (3)	Ca26—O66	2.537 (9)
Te32—Ca24^xi	3.575 (3)	Ca26—O56	2.623 (10)
Te33—O73	1.853 (8)	Ca26—Ca36	3.718 (3)
Te33—O83	1.860 (7)	Ca26—Te16^i	3.795 (3)
Te33—O93	1.866 (8)	Ca31—O71	2.283 (8)
Te33—Ca31	3.526 (3)	Ca31—O94^ii	2.296 (8)
Te33—Ca15^ii	3.576 (3)	Ca31—O21	2.394 (8)
Te33—Ca13^x	3.728 (3)	Ca31—O93	2.433 (8)
Te33—Ca11	3.755 (2)	Ca31—O13^ii	2.526 (8)
Te34—O84^vii	1.837 (8)	Ca31—O24	2.637 (8)
Te34—O74	1.852 (8)	Ca31—O83	2.855 (10)
Te34—O94	1.859 (8)	Ca31—Ca15^ii	3.712 (4)
Te34—Ca12^vii	3.525 (3)	Ca31—Ca36	3.7163 (18)
Te34—Ca36^vii	3.531 (3)	Ca31—Te13^ii	3.743 (3)
Te34—Ca14^xii	3.724 (3)	Ca32—O35	2.245 (8)
Te34—Ca16	3.788 (2)	Ca32—O72	2.302 (8)
Te35—O85^vii	1.859 (7)	Ca32—O81	2.312 (9)
Te35—O95	1.886 (8)	Ca32—O22	2.462 (9)
Te35—O75^vii	1.887 (8)	Ca32—O31^i	2.464 (8)
Te35—Ca15	3.214 (3)	Ca32—O32	2.551 (7)
Te35—Ca13^xiii	3.313 (3)	Ca32—O11	2.645 (9)
Te35—Ca14^xiii	3.548 (3)	Ca32—Te12^ix	3.485 (3)
Te35—Ca23	3.610 (3)	Ca32—Ca16^ii	3.807 (4)
Te35—Ca35^vii	3.808 (2)	Ca32—Ca14^ix	3.928 (3)
Te35—Ca34^xiii	3.831 (3)	Ca33—O36^vi	2.302 (8)
Te36—O86	1.848 (8)	Ca33—O73^viii	2.321 (9)
Te36—O76	1.855 (8)	Ca33—O82	2.323 (9)
Te36—O96	1.858 (8)	Ca33—O23^v	2.348 (8)
Te36—Ca16^xiv	3.346 (3)	Ca33—O12^iv	2.352 (9)
Te36—Ca15^ii	3.368 (2)	Ca33—O95^v	2.634 (7)
Te36—Ca11	3.390 (3)	Ca33—Ca23^v	3.664 (3)
Te36—Ca36^ix	3.806 (3)	Ca33—Ca15^v	4.001 (3)
Ca11—O83	2.355 (8)	Ca33—Ca36^viii	4.174 (3)
Ca11—O41	2.355 (9)	Ca34—O85^viii	2.297 (8)
Ca11—O71	2.453 (10)	Ca34—O31^i	2.325 (8)
Ca11—O16	2.491 (8)	Ca34—O24^i	2.325 (8)
Ca11—O76	2.496 (8)	Ca34—O74^iii	2.370 (8)
Ca11—O86	2.590 (9)	Ca34—O15	2.538 (10)
Ca11—O26	2.607 (9)	Ca34—O35	2.716 (10)
Ca11—O91	2.707 (8)	Ca34—O92^iv	2.858 (8)
Ca11—Te31^ix	3.341 (3)	Ca34—Ca24^viii	3.815 (3)
Ca12—O42	2.356 (9)	Ca34—Te35^v	3.831 (3)
Ca12—O84	2.360 (9)	Ca35—O32^x	2.259 (6)
Ca12—O14	2.423 (9)	Ca35—O75	2.309 (8)
Ca12—O72	2.479 (9)	Ca35—O86	2.321 (9)
Ca12—O81	2.487 (8)	Ca35—O25^x	2.368 (10)
Ca12—O92^i	2.516 (8)	Ca35—O36	2.440 (7)
Ca12—O91^i	2.754 (8)	Ca35—O16	2.571 (8)
Ca12—O74^ii	3.000 (8)	Ca35—Te15^x	3.693 (3)
Ca12—Te34^ii	3.525 (3)	Ca35—Ca15^ii	3.761 (4)
Ca12—Ca36	3.731 (4)	Ca35—Te35^ii	3.808 (2)
Ca13—O15	2.403 (10)	Ca35—Te12^xix	3.835 (3)
Ca13—O73^viii	2.421 (10)	Ca36—O93	2.314 (8)
Ca13—O75^viii	2.430 (8)	Ca36—O76^i	2.350 (8)
Ca13—O82	2.443 (8)	Ca36—O26^i	2.388 (8)
Ca13—O43^viii	2.462 (9)	Ca36—O94^ii	2.434 (8)
Ca13—O53^viii	2.515 (9)	Ca36—O14	2.511 (9)
Ca13—O85^viii	2.541 (8)	Ca36—O23^ii	2.559 (8)
Ca13—Te35^v	3.313 (3)	Ca36—O84	2.806 (11)
Ca13—Te23^viii	3.360 (3)	Ca36—Te34^ii	3.532 (3)
Ca13—Ca33	3.543 (4)	Ca36—Te13^ii	3.630 (3)
Ca13—Te32^i	3.544 (3)
O31^i—Te11—O21^i	101.5 (4)	O71—Ca31—O93	110.3 (3)
O31^i—Te11—O11	94.2 (4)	O94^ii—Ca31—O93	76.9 (2)
O21^i—Te11—O11	94.3 (4)	O21—Ca31—O93	167.6 (3)
O22^i—Te12—O12^iv	96.7 (5)	O71—Ca31—O13^ii	122.3 (3)
O22^i—Te12—O32^i	88.0 (3)	O94^ii—Ca31—O13^ii	77.3 (3)
O12^iv—Te12—O32^i	102.0 (3)	O21—Ca31—O13^ii	80.0 (3)
O33—Te13—O23	101.8 (3)	O93—Ca31—O13^ii	90.4 (3)
O33—Te13—O13	98.6 (4)	O71—Ca31—O24	79.9 (3)
O23—Te13—O13	99.0 (3)	O94^ii—Ca31—O24	81.0 (3)
O34—Te14—O24	101.3 (3)	O21—Ca31—O24	105.7 (3)
O34—Te14—O14	98.2 (4)	O93—Ca31—O24	80.3 (3)
O24—Te14—O14	99.8 (3)	O13^ii—Ca31—O24	157.8 (3)
O25—Te15—O35	104.1 (5)	O71—Ca31—O83	68.9 (3)
O25—Te15—O15	96.6 (5)	O94^ii—Ca31—O83	129.9 (3)
O35—Te15—O15	88.3 (4)	O21—Ca31—O83	123.2 (3)
O16—Te16—O36	93.0 (3)	O93—Ca31—O83	61.2 (2)
O16—Te16—O26	93.4 (3)	O13^ii—Ca31—O83	76.9 (3)
O36—Te16—O26	100.9 (3)	O24—Ca31—O83	114.9 (3)
O41—Te21—O61	104.5 (4)	O35—Ca32—O72	102.9 (3)
O41—Te21—O51	103.3 (4)	O35—Ca32—O81	83.2 (3)
O61—Te21—O51	92.7 (4)	O72—Ca32—O81	77.6 (3)
O52—Te22—O42	104.4 (4)	O35—Ca32—O22	145.4 (4)
O52—Te22—O62	94.8 (4)	O72—Ca32—O22	83.1 (3)
O42—Te22—O62	102.2 (4)	O81—Ca32—O22	131.0 (4)
O63—Te23—O43	94.6 (4)	O35—Ca32—O31^i	72.2 (3)
O63—Te23—O53	104.9 (4)	O72—Ca32—O31^i	163.3 (3)
O43—Te23—O53	93.3 (4)	O81—Ca32—O31^i	85.9 (3)
O54^i—Te24—O64	101.4 (4)	O22—Ca32—O31^i	110.2 (3)
O54^i—Te24—O44	95.1 (4)	O35—Ca32—O32	84.3 (3)
O64—Te24—O44	92.3 (4)	O72—Ca32—O32	84.4 (3)
O65—Te25—O45	101.7 (4)	O81—Ca32—O32	155.1 (3)
O65—Te25—O55	95.0 (4)	O22—Ca32—O32	62.2 (3)
O45—Te25—O55	104.9 (4)	O31^i—Ca32—O32	110.5 (3)
O46—Te26—O56	102.4 (4)	O35—Ca32—O11	134.1 (3)
O46—Te26—O66	105.1 (4)	O72—Ca32—O11	114.5 (3)
O56—Te26—O66	92.4 (4)	O81—Ca32—O11	80.1 (3)
O81—Te31—O91^i	94.8 (4)	O22—Ca32—O11	67.8 (3)
O81—Te31—O71^i	91.9 (4)	O31^i—Ca32—O11	64.3 (2)
O91^i—Te31—O71^i	94.8 (4)	O32—Ca32—O11	123.5 (2)
O82^ix—Te32—O92^i	97.6 (4)	O36^vi—Ca33—O73^viii	94.5 (3)
O82^ix—Te32—O72	92.6 (3)	O36^vi—Ca33—O82	85.3 (3)
O92^i—Te32—O72	90.0 (4)	O73^viii—Ca33—O82	83.1 (3)
O73—Te33—O83	96.6 (4)	O36^vi—Ca33—O23^v	94.5 (3)
O73—Te33—O93	102.2 (4)	O73^viii—Ca33—O23^v	92.4 (3)
O83—Te33—O93	93.7 (4)	O82—Ca33—O23^v	175.5 (3)
O84^vii—Te34—O74	95.0 (4)	O36^vi—Ca33—O12^iv	108.2 (3)
O84^vii—Te34—O94	92.0 (4)	O73^viii—Ca33—O12^iv	150.2 (3)
O74—Te34—O94	101.8 (4)	O82—Ca33—O12^iv	79.9 (3)
O85^vii—Te35—O95	98.6 (3)	O23^v—Ca33—O12^iv	104.5 (3)
O85^vii—Te35—O75^vii	92.6 (3)	O36^vi—Ca33—O95^v	169.1 (3)
O95—Te35—O75^vii	88.3 (3)	O73^viii—Ca33—O95^v	81.0 (3)
O86—Te36—O76	93.0 (4)	O82—Ca33—O95^v	84.2 (3)
O86—Te36—O96	93.0 (4)	O23^v—Ca33—O95^v	95.6 (2)
O76—Te36—O96	92.8 (4)	O12^iv—Ca33—O95^v	73.1 (3)
O83—Ca11—O41	77.1 (3)	O85^viii—Ca34—O31^i	88.3 (3)
O83—Ca11—O71	75.5 (3)	O85^viii—Ca34—O24^i	169.9 (3)
O41—Ca11—O71	78.5 (3)	O31^i—Ca34—O24^i	96.0 (3)
O83—Ca11—O16	94.1 (3)	O85^viii—Ca34—O74^iii	81.9 (3)
O41—Ca11—O16	87.2 (3)	O31^i—Ca34—O74^iii	92.3 (3)
O71—Ca11—O16	163.8 (3)	O24^i—Ca34—O74^iii	88.8 (3)
O83—Ca11—O76	112.4 (3)	O85^viii—Ca34—O15	79.5 (3)
O41—Ca11—O76	150.3 (3)	O31^i—Ca34—O15	123.9 (3)
O71—Ca11—O76	77.2 (3)	O24^i—Ca34—O15	105.4 (3)
O16—Ca11—O76	118.7 (3)	O74^iii—Ca34—O15	138.2 (3)
O83—Ca11—O86	68.3 (3)	O85^viii—Ca34—O35	88.0 (3)
O41—Ca11—O86	141.3 (3)	O31^i—Ca34—O35	66.4 (3)
O71—Ca11—O86	108.0 (3)	O24^i—Ca34—O35	102.1 (3)
O16—Ca11—O86	78.7 (3)	O74^iii—Ca34—O35	156.8 (3)
O76—Ca11—O86	63.7 (3)	O15—Ca34—O35	58.7 (3)
O83—Ca11—O26	157.1 (3)	O85^viii—Ca34—O92^iv	80.7 (3)
O41—Ca11—O26	108.2 (3)	O31^i—Ca34—O92^iv	164.8 (3)
O71—Ca11—O26	127.2 (3)	O24^i—Ca34—O92^iv	93.4 (2)
O16—Ca11—O26	64.5 (2)	O74^iii—Ca34—O92^iv	75.8 (3)
O76—Ca11—O26	74.4 (3)	O15—Ca34—O92^iv	64.4 (3)
O86—Ca11—O26	97.9 (3)	O35—Ca34—O92^iv	123.2 (3)
O83—Ca11—O91	135.1 (3)	O32^x—Ca35—O75	86.8 (3)
O41—Ca11—O91	75.9 (3)	O32^x—Ca35—O86	99.8 (3)
O71—Ca11—O91	64.4 (3)	O75—Ca35—O86	79.8 (3)
O16—Ca11—O91	119.5 (3)	O32^x—Ca35—O25^x	113.9 (3)
O76—Ca11—O91	78.5 (2)	O75—Ca35—O25^x	86.5 (3)
O86—Ca11—O91	142.0 (3)	O86—Ca35—O25^x	142.7 (4)
O26—Ca11—O91	66.8 (3)	O32^x—Ca35—O36	93.0 (3)
O42—Ca12—O84	147.2 (3)	O75—Ca35—O36	162.4 (3)
O42—Ca12—O14	106.1 (3)	O86—Ca35—O36	82.9 (3)
O84—Ca12—O14	88.9 (3)	O25^x—Ca35—O36	109.4 (3)
O42—Ca12—O72	82.4 (3)	O32^x—Ca35—O16	157.9 (3)
O84—Ca12—O72	93.1 (3)	O75—Ca35—O16	115.0 (3)
O14—Ca12—O72	160.3 (2)	O86—Ca35—O16	82.3 (3)
O42—Ca12—O81	78.3 (3)	O25^x—Ca35—O16	72.5 (3)
O84—Ca12—O81	69.6 (3)	O36—Ca35—O16	65.3 (2)
O14—Ca12—O81	127.4 (3)	O93—Ca36—O76^i	159.4 (3)
O72—Ca12—O81	71.2 (3)	O93—Ca36—O26^i	93.8 (3)
O42—Ca12—O92^i	76.6 (3)	O76^i—Ca36—O26^i	81.3 (3)
O84—Ca12—O92^i	130.5 (3)	O93—Ca36—O94^ii	76.5 (2)
O14—Ca12—O92^i	99.5 (3)	O76^i—Ca36—O94^ii	110.1 (3)
O72—Ca12—O92^i	64.7 (3)	O26^i—Ca36—O94^ii	168.2 (3)
O81—Ca12—O92^i	131.3 (3)	O93—Ca36—O14	75.8 (3)
O42—Ca12—O91^i	75.4 (3)	O76^i—Ca36—O14	122.7 (3)
O84—Ca12—O91^i	84.2 (3)	O26^i—Ca36—O14	81.9 (3)
O14—Ca12—O91^i	67.5 (2)	O94^ii—Ca36—O14	89.2 (3)
O72—Ca12—O91^i	132.2 (3)	O93—Ca36—O23^ii	82.3 (3)
O81—Ca12—O91^i	63.1 (3)	O76^i—Ca36—O23^ii	79.7 (3)
O92^i—Ca12—O91^i	143.9 (3)	O26^i—Ca36—O23^ii	104.6 (3)
O42—Ca12—O74^ii	144.4 (3)	O94^ii—Ca36—O23^ii	81.0 (3)
O84—Ca12—O74^ii	59.6 (2)	O14—Ca36—O23^ii	157.6 (3)
O14—Ca12—O74^ii	93.9 (2)	O93—Ca36—O84	129.3 (3)
O72—Ca12—O74^ii	70.5 (2)	O76^i—Ca36—O84	68.0 (3)
O81—Ca12—O74^ii	112.5 (3)	O26^i—Ca36—O84	124.2 (3)
O92^i—Ca12—O74^ii	71.2 (2)	O94^ii—Ca36—O84	60.5 (3)
O91^i—Ca12—O74^ii	140.1 (2)	O14—Ca36—O84	77.9 (3)
O15—Ca13—O73^viii	168.4 (3)	O23^ii—Ca36—O84	113.6 (3)
O15—Ca13—O75^viii	103.5 (3)	Te11—O11—Ca22^ii	121.3 (4)
O73^viii—Ca13—O75^viii	81.3 (3)	Te11—O11—Ca16^ii	101.3 (3)
O15—Ca13—O82	108.6 (3)	Ca22^ii—O11—Ca16^ii	129.6 (3)
O73^viii—Ca13—O82	78.6 (3)	Te11—O11—Ca32	96.0 (3)
O75^viii—Ca13—O82	111.8 (3)	Ca22^ii—O11—Ca32	104.3 (3)
O15—Ca13—O43^viii	82.8 (3)	Ca16^ii—O11—Ca32	95.9 (3)
O73^viii—Ca13—O43^viii	91.6 (3)	Te12^xx—O12—Ca33^xx	127.0 (5)
O75^viii—Ca13—O43^viii	172.1 (3)	Te12^xx—O12—Ca23^xxi	120.5 (4)
O82—Ca13—O43^viii	69.9 (3)	Ca33^xx—O12—Ca23^xxi	99.7 (3)
O15—Ca13—O53^viii	90.7 (3)	Te12^xx—O12—Ca14^xx	107.8 (4)
O73^viii—Ca13—O53^viii	77.8 (3)	Ca33^xx—O12—Ca14^xx	99.7 (3)
O75^viii—Ca13—O53^viii	108.9 (3)	Ca23^xxi—O12—Ca14^xx	96.3 (3)
O82—Ca13—O53^viii	128.6 (3)	Te13—O13—Ca15	127.7 (4)
O43^viii—Ca13—O53^viii	65.9 (3)	Te13—O13—Ca31^vii	114.7 (4)
O15—Ca13—O85^viii	77.5 (3)	Ca15—O13—Ca31^vii	98.2 (3)
O73^viii—Ca13—O85^viii	114.0 (3)	Te13—O13—Ca21	111.5 (3)
O75^viii—Ca13—O85^viii	66.0 (3)	Ca15—O13—Ca21	102.5 (3)
O82—Ca13—O85^viii	64.9 (2)	Ca31^vii—O13—Ca21	97.5 (3)
O43^viii—Ca13—O85^viii	120.6 (3)	Te14—O14—Ca12	125.9 (4)
O53^viii—Ca13—O85^viii	165.1 (3)	Te14—O14—Ca26	112.6 (4)
O72^i—Ca14—O44	173.7 (3)	Ca12—O14—Ca26	103.3 (3)
O72^i—Ca14—O85^viii	113.5 (3)	Te14—O14—Ca36	116.4 (4)
O44—Ca14—O85^viii	70.6 (3)	Ca12—O14—Ca36	98.2 (3)
O72^i—Ca14—O74^iii	81.9 (3)	Ca26—O14—Ca36	95.6 (3)
O44—Ca14—O74^iii	94.7 (3)	Te15—O15—Ca24^viii	124.7 (4)
O85^viii—Ca14—O74^iii	76.9 (3)	Te15—O15—Ca13	115.2 (4)
O72^i—Ca14—O82	67.0 (3)	Ca24^viii—O15—Ca13	104.6 (4)
O44—Ca14—O82	119.3 (3)	Te15—O15—Ca34	106.4 (4)
O85^viii—Ca14—O82	65.1 (2)	Ca24^viii—O15—Ca34	103.2 (3)
O74^iii—Ca14—O82	112.6 (3)	Ca13—O15—Ca34	99.2 (3)
O72^i—Ca14—O12^iv	97.7 (3)	Te16—O16—Ca25	120.3 (4)
O44—Ca14—O12^iv	85.1 (3)	Te16—O16—Ca11	101.9 (3)
O85^viii—Ca14—O12^iv	108.5 (3)	Ca25—O16—Ca11	129.9 (3)
O74^iii—Ca14—O12^iv	174.1 (3)	Te16—O16—Ca35	97.4 (3)
O82—Ca14—O12^iv	72.5 (3)	Ca25—O16—Ca35	102.4 (3)
O72^i—Ca14—O54^i	110.0 (3)	Ca11—O16—Ca35	97.2 (3)
O44—Ca14—O54^i	63.9 (2)	Te11^ix—O21—Ca31	132.9 (4)
O85^viii—Ca14—O54^i	123.9 (3)	Te11^ix—O21—Ca21^ii	120.0 (4)
O74^iii—Ca14—O54^i	76.0 (3)	Ca31—O21—Ca21^ii	102.2 (3)
O82—Ca14—O54^i	169.7 (3)	Te11^ix—O21—Ca16^xiv	96.4 (3)
O12^iv—Ca14—O54^i	98.7 (3)	Ca31—O21—Ca16^xiv	97.6 (3)
O72^i—Ca14—O22^i	71.1 (3)	Ca21^ii—O21—Ca16^xiv	97.9 (3)
O44—Ca14—O22^i	105.8 (3)	Te12^ix—O22—Ca22^ii	133.2 (5)
O85^viii—Ca14—O22^i	168.1 (3)	Te12^ix—O22—Ca32	107.2 (5)
O74^iii—Ca14—O22^i	114.9 (3)	Ca22^ii—O22—Ca32	113.5 (4)
O82—Ca14—O22^i	109.1 (3)	Te12^ix—O22—Ca14^ix	93.8 (4)
O12^iv—Ca14—O22^i	59.6 (3)	Ca22^ii—O22—Ca14^ix	106.5 (4)
O54^i—Ca14—O22^i	61.1 (3)	Ca32—O22—Ca14^ix	92.1 (3)
O83^vii—Ca15—O45	149.5 (3)	Te13—O23—Ca33^xiii	130.1 (4)
O83^vii—Ca15—O13	90.9 (3)	Te13—O23—Ca36^vii	108.5 (3)
O45—Ca15—O13	107.3 (3)	Ca33^xiii—O23—Ca36^vii	116.5 (3)
O83^vii—Ca15—O86^vii	70.8 (3)	Te14—O24—Ca34^ix	132.7 (4)
O45—Ca15—O86^vii	78.7 (3)	Te14—O24—Ca31	106.6 (3)
O13—Ca15—O86^vii	128.8 (3)	Ca34^ix—O24—Ca31	116.4 (3)
O83^vii—Ca15—O75^vii	89.6 (3)	Te15—O25—Ca35^viii	123.8 (5)
O45—Ca15—O75^vii	83.3 (3)	Te15—O25—Ca25^viii	126.1 (5)
O13—Ca15—O75^vii	156.3 (3)	Ca35^viii—O25—Ca25^viii	109.9 (4)
O86^vii—Ca15—O75^vii	73.5 (3)	Te16—O26—Ca36^ix	133.3 (4)
O83^vii—Ca15—O95	125.1 (3)	Te16—O26—Ca26^ix	121.1 (4)
O45—Ca15—O95	77.4 (3)	Ca36^ix—O26—Ca26^ix	100.0 (3)
O13—Ca15—O95	97.8 (3)	Te16—O26—Ca11	97.4 (3)
O86^vii—Ca15—O95	132.2 (3)	Ca36^ix—O26—Ca11	98.2 (3)
O75^vii—Ca15—O95	63.1 (3)	Ca26^ix—O26—Ca11	97.4 (3)
O83^vii—Ca15—O96^vii	85.0 (3)	Te11^ix—O31—Ca34^ix	141.7 (4)
O45—Ca15—O96^vii	79.5 (3)	Te11^ix—O31—Ca32^ix	104.0 (3)
O13—Ca15—O96^vii	68.6 (2)	Ca34^ix—O31—Ca32^ix	113.8 (4)
O86^vii—Ca15—O96^vii	62.5 (2)	Te12^ix—O32—Ca35^viii	135.1 (3)
O75^vii—Ca15—O96^vii	135.0 (3)	Te12^ix—O32—Ca32	102.5 (3)
O95—Ca15—O96^vii	148.1 (3)	Ca35^viii—O32—Ca32	122.2 (3)
O46—Ca16—O84^vii	78.5 (3)	Te13—O33—Ca23	140.2 (4)
O46—Ca16—O76^xv	77.1 (3)	Te13—O33—Ca25	116.9 (3)
O84^vii—Ca16—O76^xv	74.7 (3)	Ca23—O33—Ca25	99.3 (3)
O46—Ca16—O11^vii	87.7 (3)	Te14—O34—Ca24^xi	143.0 (4)
O84^vii—Ca16—O11^vii	96.2 (3)	Te14—O34—Ca22	115.9 (4)
O76^xv—Ca16—O11^vii	163.5 (3)	Ca24^xi—O34—Ca22	97.7 (3)
O46—Ca16—O71^xv	147.9 (3)	Te15—O35—Ca32	150.6 (5)
O84^vii—Ca16—O71^xv	113.4 (3)	Te15—O35—Ca34	101.6 (4)
O76^xv—Ca16—O71^xv	77.7 (3)	Ca32—O35—Ca34	107.6 (3)
O11^vii—Ca16—O71^xv	118.7 (3)	Te16—O36—Ca33^xix	134.2 (4)
O46—Ca16—O81^vii	143.2 (3)	Te16—O36—Ca35	101.9 (3)
O84^vii—Ca16—O81^vii	68.9 (3)	Ca33^xix—O36—Ca35	123.8 (3)
O76^xv—Ca16—O81^vii	108.8 (3)	Te21—O41—Ca11	136.1 (5)
O11^vii—Ca16—O81^vii	79.7 (3)	Te22—O42—Ca12	133.0 (5)
O71^xv—Ca16—O81^vii	64.9 (3)	Te23—O43—Ca13^x	101.1 (3)
O46—Ca16—O21^xv	106.2 (3)	Te23—O43—Ca24	95.3 (4)
O84^vii—Ca16—O21^xv	160.1 (3)	Ca13^x—O43—Ca24	92.7 (3)
O76^xv—Ca16—O21^xv	125.0 (3)	Te24—O44—Ca14	104.5 (3)
O11^vii—Ca16—O21^xv	65.1 (2)	Te24—O44—Ca23^v	98.1 (4)
O71^xv—Ca16—O21^xv	73.1 (3)	Ca14—O44—Ca23^v	94.9 (3)
O81^vii—Ca16—O21^xv	99.5 (3)	Te25—O45—Ca15	133.1 (5)
O46—Ca16—O96^xv	74.0 (3)	Te26—O46—Ca16	137.9 (5)
O84^vii—Ca16—O96^xv	133.0 (3)	Te21—O51—Ca26^ix	134.2 (5)
O76^xv—Ca16—O96^xv	62.6 (2)	Te21—O51—Ca21	98.9 (4)
O11^vii—Ca16—O96^xv	119.5 (3)	Ca26^ix—O51—Ca21	109.9 (4)
O71^xv—Ca16—O96^xv	76.9 (2)	Te22—O52—Ca24^xi	136.3 (5)
O81^vii—Ca16—O96^xv	141.8 (3)	Te22—O52—Ca22	92.1 (4)
O21^xv—Ca16—O96^xv	66.0 (2)	Ca24^xi—O52—Ca22	88.3 (4)
O96^vii—Ca21—O56^ix	96.3 (3)	Te23—O53—Ca25	123.4 (4)
O96^vii—Ca21—O65	96.2 (3)	Te23—O53—Ca13^x	99.3 (4)
O56^ix—Ca21—O65	81.8 (3)	Ca25—O53—Ca13^x	120.5 (4)
O96^vii—Ca21—O21^vii	74.3 (3)	Te24^ix—O54—Ca22^ii	121.5 (4)
O56^ix—Ca21—O21^vii	105.0 (3)	Te24^ix—O54—Ca14^ix	95.8 (3)
O65—Ca21—O21^vii	168.7 (3)	Ca22^ii—O54—Ca14^ix	115.3 (4)
O96^vii—Ca21—O13	72.0 (3)	Te25—O55—Ca23	137.3 (4)
O56^ix—Ca21—O13	166.9 (3)	Te25—O55—Ca25	93.4 (4)
O65—Ca21—O13	93.5 (3)	Ca23—O55—Ca25	93.7 (3)
O21^vii—Ca21—O13	78.0 (2)	Te26—O56—Ca21^i	133.6 (5)
O96^vii—Ca21—O61	148.3 (3)	Te26—O56—Ca26	99.5 (3)
O56^ix—Ca21—O61	113.4 (3)	Ca21^i—O56—Ca26	108.8 (4)
O65—Ca21—O61	78.2 (3)	Te21—O61—Ca25	138.8 (4)
O21^vii—Ca21—O61	106.6 (3)	Te21—O61—Ca21	101.6 (3)
O13—Ca21—O61	77.1 (3)	Ca25—O61—Ca21	98.3 (4)
O96^vii—Ca21—O51	142.6 (3)	Te22—O62—Ca26	136.2 (5)
O56^ix—Ca21—O51	70.7 (3)	Te22—O62—Ca22	110.0 (4)
O65—Ca21—O51	115.4 (3)	Ca26—O62—Ca22	104.0 (4)
O21^vii—Ca21—O51	75.7 (3)	Te23—O63—Ca23	131.9 (4)
O13—Ca21—O51	122.2 (3)	Te23—O63—Ca24	106.1 (4)
O61—Ca21—O51	63.0 (3)	Ca23—O63—Ca24	110.9 (4)
O22^vii—Ca22—O66	158.2 (3)	Te24—O64—Ca24^v	138.6 (4)
O22^vii—Ca22—O54^vii	76.3 (4)	Te24—O64—Ca23^v	106.0 (4)
O66—Ca22—O54^vii	97.5 (3)	Ca24^v—O64—Ca23^v	112.7 (4)
O22^vii—Ca22—O62	108.4 (4)	Te25—O65—Ca21	138.1 (5)
O66—Ca22—O62	79.8 (3)	Te25—O65—Ca25	105.3 (4)
O54^vii—Ca22—O62	173.2 (3)	Ca21—O65—Ca25	102.6 (3)
O22^vii—Ca22—O11^vii	74.0 (3)	Te26—O66—Ca22	138.4 (5)
O66—Ca22—O11^vii	88.4 (3)	Te26—O66—Ca26	102.1 (3)
O54^vii—Ca22—O11^vii	107.0 (3)	Ca22—O66—Ca26	99.5 (4)
O62—Ca22—O11^vii	79.1 (3)	Te31^ix—O71—Ca31	130.9 (4)
O22^vii—Ca22—O34	123.8 (3)	Te31^ix—O71—Ca11	100.1 (4)
O66—Ca22—O34	75.2 (3)	Ca31—O71—Ca11	115.3 (3)
O54^vii—Ca22—O34	83.7 (3)	Te31^ix—O71—Ca16^xiv	99.6 (3)
O62—Ca22—O34	89.7 (3)	Ca31—O71—Ca16^xiv	104.6 (3)
O11^vii—Ca22—O34	161.6 (3)	Ca11—O71—Ca16^xiv	102.0 (3)
O22^vii—Ca22—O52	71.5 (3)	Te32—O72—Ca32	131.8 (4)
O66—Ca22—O52	128.5 (3)	Te32—O72—Ca14^ix	98.7 (3)
O54^vii—Ca22—O52	117.5 (3)	Ca32—O72—Ca14^ix	113.0 (3)
O62—Ca22—O52	61.0 (3)	Te32—O72—Ca12	94.0 (3)
O11^vii—Ca22—O52	113.1 (3)	Ca32—O72—Ca12	105.7 (3)
O34—Ca22—O52	72.8 (3)	Ca14^ix—O72—Ca12	112.0 (3)
O55—Ca23—O33	82.5 (3)	Te33—O73—Ca33^x	142.4 (5)
O55—Ca23—O63	111.7 (3)	Te33—O73—Ca13^x	120.9 (4)
O33—Ca23—O63	76.2 (3)	Ca33^x—O73—Ca13^x	96.7 (3)
O55—Ca23—O95	92.5 (3)	Te34—O74—Ca34^xii	142.0 (5)
O33—Ca23—O95	89.2 (3)	Te34—O74—Ca14^xii	118.7 (4)
O63—Ca23—O95	149.3 (3)	Ca34^xii—O74—Ca14^xii	97.7 (3)
O55—Ca23—O64^xiii	89.2 (3)	Te34—O74—Ca12^vii	90.0 (3)
O33—Ca23—O64^xiii	136.9 (3)	Ca34^xii—O74—Ca12^vii	97.6 (3)
O63—Ca23—O64^xiii	67.8 (3)	Ca14^xii—O74—Ca12^vii	95.2 (3)
O95—Ca23—O64^xiii	133.6 (3)	Te35^ii—O75—Ca35	130.0 (4)
O55—Ca23—O12^xvi	167.8 (3)	Te35^ii—O75—Ca13^x	99.5 (3)
O33—Ca23—O12^xvi	102.1 (3)	Ca35—O75—Ca13^x	113.5 (3)
O63—Ca23—O12^xvi	80.5 (3)	Te35^ii—O75—Ca15^ii	93.5 (3)
O95—Ca23—O12^xvi	76.4 (3)	Ca35—O75—Ca15^ii	103.1 (3)
O64^xiii—Ca23—O12^xvi	94.8 (3)	Ca13^x—O75—Ca15^ii	116.5 (3)
O55—Ca23—O44^xiii	88.1 (3)	Te36—O76—Ca36^ix	129.3 (4)
O33—Ca23—O44^xiii	157.0 (3)	Te36—O76—Ca16^xiv	102.2 (4)
O63—Ca23—O44^xiii	126.8 (3)	Ca36^ix—O76—Ca16^xiv	115.0 (3)
O95—Ca23—O44^xiii	70.2 (3)	Te36—O76—Ca11	101.3 (3)
O64^xiii—Ca23—O44^xiii	63.5 (3)	Ca36^ix—O76—Ca11	102.4 (3)
O12^xvi—Ca23—O44^xiii	83.4 (3)	Ca16^xiv—O76—Ca11	103.0 (3)
O52^xvii—Ca24—O64^xiii	110.0 (4)	Te31—O81—Ca32	139.5 (5)
O52^xvii—Ca24—O92^xviii	92.2 (3)	Te31—O81—Ca12	100.3 (4)
O64^xiii—Ca24—O92^xviii	150.9 (3)	Ca32—O81—Ca12	105.1 (3)
O52^xvii—Ca24—O15^x	165.6 (4)	Te31—O81—Ca16^ii	99.3 (3)
O64^xiii—Ca24—O15^x	83.5 (3)	Ca32—O81—Ca16^ii	104.1 (3)
O92^xviii—Ca24—O15^x	76.9 (3)	Ca12—O81—Ca16^ii	104.7 (3)
O52^xvii—Ca24—O34^xvii	86.7 (3)	Te32^i—O82—Ca33	137.0 (4)
O64^xiii—Ca24—O34^xvii	74.3 (3)	Te32^i—O82—Ca13	110.4 (4)
O92^xviii—Ca24—O34^xvii	89.1 (3)	Ca33—O82—Ca13	96.0 (3)
O15^x—Ca24—O34^xvii	102.3 (3)	Te32^i—O82—Ca14	96.5 (3)
O52^xvii—Ca24—O63	87.2 (3)	Ca33—O82—Ca14	101.9 (3)
O64^xiii—Ca24—O63	68.4 (3)	Ca13—O82—Ca14	115.7 (3)
O92^xviii—Ca24—O63	133.4 (3)	Te33—O83—Ca15^ii	117.0 (4)
O15^x—Ca24—O63	93.5 (3)	Te33—O83—Ca11	125.6 (4)
O34^xvii—Ca24—O63	137.2 (3)	Ca15^ii—O83—Ca11	114.8 (3)
O52^xvii—Ca24—O43	88.4 (3)	Te33—O83—Ca31	94.5 (3)
O64^xiii—Ca24—O43	127.1 (3)	Ca15^ii—O83—Ca31	91.0 (3)
O92^xviii—Ca24—O43	69.9 (3)	Ca11—O83—Ca31	99.9 (3)
O15^x—Ca24—O43	79.1 (3)	Te34^ii—O84—Ca12	113.7 (4)
O34^xvii—Ca24—O43	158.3 (3)	Te34^ii—O84—Ca16^ii	128.0 (4)
O63—Ca24—O43	63.5 (3)	Ca12—O84—Ca16^ii	113.7 (3)
O53—Ca25—O61	99.0 (4)	Te34^ii—O84—Ca36	96.8 (4)
O53—Ca25—O65	174.0 (3)	Ca12—O84—Ca36	92.1 (3)
O61—Ca25—O65	80.6 (3)	Ca16^ii—O84—Ca36	101.7 (3)
O53—Ca25—O25^x	79.2 (4)	Te35^ii—O85—Ca34^x	134.2 (4)
O61—Ca25—O25^x	158.4 (3)	Te35^ii—O85—Ca14^x	109.9 (4)
O65—Ca25—O25^x	103.4 (4)	Ca34^x—O85—Ca14^x	99.9 (3)
O53—Ca25—O16	107.0 (3)	Te35^ii—O85—Ca13^x	96.5 (3)
O61—Ca25—O16	87.5 (3)	Ca34^x—O85—Ca13^x	102.0 (3)
O65—Ca25—O16	78.9 (3)	Ca14^x—O85—Ca13^x	114.3 (3)
O25^x—Ca25—O16	72.8 (3)	Te36—O86—Ca35	144.7 (5)
O53—Ca25—O33	82.4 (3)	Te36—O86—Ca15^ii	101.3 (4)
O61—Ca25—O33	73.4 (3)	Ca35—O86—Ca15^ii	103.2 (3)
O65—Ca25—O33	91.8 (3)	Te36—O86—Ca11	98.2 (3)
O25^x—Ca25—O33	127.0 (3)	Ca35—O86—Ca11	101.1 (3)
O16—Ca25—O33	160.0 (3)	Ca15^ii—O86—Ca11	102.1 (3)
O53—Ca25—O55	112.5 (3)	Te31^ix—O91—Ca26^ix	145.4 (4)
O61—Ca25—O55	128.2 (3)	Te31^ix—O91—Ca11	91.9 (3)
O65—Ca25—O55	64.0 (3)	Ca26^ix—O91—Ca11	99.1 (3)
O25^x—Ca25—O55	70.8 (3)	Te31^ix—O91—Ca12^ix	91.3 (3)
O16—Ca25—O55	118.5 (3)	Ca26^ix—O91—Ca12^ix	99.8 (3)
O33—Ca25—O55	71.4 (3)	Ca11—O91—Ca12^ix	141.4 (3)
O91^i—Ca26—O51^i	95.6 (3)	Te32^ix—O92—Ca24^xxii	116.6 (4)
O91^i—Ca26—O62	95.3 (3)	Te32^ix—O92—Ca12^ix	93.7 (3)
O51^i—Ca26—O62	81.7 (3)	Ca24^xxii—O92—Ca12^ix	124.8 (3)
O91^i—Ca26—O26^i	75.9 (3)	Te32^ix—O92—Ca34^xx	131.5 (4)
O51^i—Ca26—O26^i	104.3 (3)	Ca24^xxii—O92—Ca34^xx	94.3 (3)
O62—Ca26—O26^i	169.7 (3)	Ca12^ix—O92—Ca34^xx	98.0 (3)
O91^i—Ca26—O14	73.9 (3)	Te33—O93—Ca36	140.7 (4)
O51^i—Ca26—O14	167.3 (3)	Te33—O93—Ca31	109.5 (3)
O62—Ca26—O14	92.1 (3)	Ca36—O93—Ca31	103.0 (3)
O26^i—Ca26—O14	80.4 (3)	Te34—O94—Ca31^vii	140.8 (4)
O91^i—Ca26—O66	149.6 (3)	Te34—O94—Ca36^vii	110.0 (3)
O51^i—Ca26—O66	111.8 (3)	Ca31^vii—O94—Ca36^vii	103.5 (3)
O62—Ca26—O66	76.5 (3)	Te35—O95—Ca23	115.2 (3)
O26^i—Ca26—O66	108.2 (3)	Te35—O95—Ca15	92.3 (3)
O14—Ca26—O66	77.1 (3)	Ca23—O95—Ca15	124.3 (3)
O91^i—Ca26—O56	144.0 (3)	Te35—O95—Ca33^xiii	132.6 (3)
O51^i—Ca26—O56	70.6 (3)	Ca23—O95—Ca33^xiii	93.8 (3)
O62—Ca26—O56	114.3 (3)	Ca15—O95—Ca33^xiii	101.6 (3)
O26^i—Ca26—O56	75.8 (3)	Te36—O96—Ca21^ii	141.2 (4)
O14—Ca26—O56	122.1 (3)	Te36—O96—Ca15^ii	93.8 (3)
O66—Ca26—O56	62.2 (3)	Ca21^ii—O96—Ca15^ii	99.2 (3)
O71—Ca31—O94^ii	158.0 (3)	Te36—O96—Ca16^xiv	91.7 (3)
O71—Ca31—O21	81.7 (3)	Ca21^ii—O96—Ca16^xiv	99.2 (3)
O94^ii—Ca31—O21	93.2 (3)	Ca15^ii—O96—Ca16^xiv	142.7 (3)

Symmetry codes: (i) x, y+1, z; (ii) x, y, z−1; (iii) x, y+1, z−1; (iv) x, y+2, z; (v) x+1, y−1, z−1; (vi) x+1, y, z; (vii) x, y, z+1; (viii) x+1, y−1, z; (ix) x, y−1, z; (x) x−1, y+1, z; (xi) x+1, y−2, z; (xii) x, y−1, z+1; (xiii) x−1, y+1, z+1; (xiv) x, y−1, z−1; (xv) x, y+1, z+1; (xvi) x−1, y+3, z+1; (xvii) x−1, y+2, z; (xviii) x−1, y+3, z; (xix) x−1, y, z; (xx) x, y−2, z; (xxi) x+1, y−3, z−1; (xxii) x+1, y−3, z.

(b-CaTeO3-325) calcium(II) tellurium(IV) oxide - beta

Crystal data

CaO3Te	Z = 18
Mr = 215.68	F(000) = 1728
Triclinic, P1	Dx = 4.235 Mg m^−3
a = 25.6231 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.2467 (2) Å	Cell parameters from 25905 reflections
c = 11.3413 (2) Å	θ = 2.1–36.2°
α = 107.232 (1)°	µ = 10.11 mm^−1
β = 110.255 (2)°	T = 325 K
γ = 33.020 (1)°	Fragment, colourless
V = 1522.19 (5) Å^3	0.12 × 0.08 × 0.03 mm

Data collection

Nonius Kappa-CCD diffractometer	13856 independent reflections
Radiation source: fine-focus sealed tube	9848 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.052
ω–scans	θmax = 36.2°, θmin = 2.1°
Absorption correction: multi-scan HKL-SCALEPACK (Otwinowsky & Minor, 2003)	h = −41→41
Tmin = 0.377, Tmax = 0.786	k = −17→16
25905 measured reflections	l = −18→18

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.051	w = 1/[σ^2(Fo^2) + 11.7862P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.094	(Δ/σ)max = 0.002
S = 1.12	Δρmax = 2.36 e Å^−3
13856 reflections	Δρmin = −2.77 e Å^−3
417 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00116 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Te11	0.19786 (3)	0.21613 (7)	−0.26017 (4)	0.01565 (8)
Te12	0.52442 (3)	0.24573 (9)	−0.25437 (4)	0.02323 (10)
Te13	−0.14239 (3)	0.25374 (6)	0.73635 (3)	0.01100 (7)
Te21	0.02644 (3)	−0.26979 (7)	0.47731 (4)	0.01733 (8)
Te22	0.35658 (3)	−0.24706 (8)	0.46042 (4)	0.02153 (9)
Te23	−0.32320 (3)	0.76088 (7)	0.44243 (4)	0.01830 (8)
Te31	0.16666 (3)	0.27210 (7)	0.16801 (4)	0.01494 (8)
Te32	0.47506 (3)	−0.69675 (7)	0.15328 (4)	0.01427 (8)
Te33	−0.13590 (3)	0.21381 (7)	0.17871 (4)	0.01402 (8)
Ca11	−0.07405 (8)	−0.2837 (2)	0.13198 (11)	0.0148 (2)
Ca12	0.24092 (9)	−0.2050 (2)	0.11912 (12)	0.0174 (2)
Ca13	0.59367 (9)	−0.2543 (2)	0.14112 (12)	0.0168 (2)
Ca21	−0.07717 (9)	−0.2413 (2)	0.63206 (12)	0.0165 (2)
Ca22	0.25854 (9)	−0.2718 (2)	0.58015 (12)	0.0181 (2)
Ca23	−0.42841 (9)	0.7754 (2)	0.63034 (12)	0.0225 (3)
Ca31	0.02201 (9)	−0.2321 (2)	−0.03729 (11)	0.0162 (2)
Ca32	0.35046 (9)	−0.2388 (2)	−0.06516 (11)	0.0143 (2)
Ca33	0.67683 (9)	−0.2349 (2)	−0.04154 (12)	0.0184 (2)
O11	0.2034 (3)	0.0244 (8)	−0.2530 (4)	0.0171 (8)
O12	0.5469 (4)	−1.9647 (9)	−0.2166 (6)	0.0417 (16)
O13	−0.1251 (3)	0.0625 (7)	0.7948 (4)	0.0155 (8)
O21	0.0760 (3)	−0.5049 (8)	−0.2111 (4)	0.0194 (9)
O22	0.3941 (4)	−0.4846 (10)	−0.2533 (6)	0.056 (2)
O23	−0.1798 (3)	0.4554 (8)	0.8773 (4)	0.0192 (9)
O31	0.2828 (3)	−0.8919 (9)	−0.1076 (5)	0.0256 (10)
O32A	0.5311 (6)	−0.6326 (16)	−0.0930 (8)	0.027 (2)	0.615 (14)
O32B	0.5987 (10)	−0.845 (3)	−0.0994 (11)	0.029 (4)	0.385 (14)
O33	−0.2616 (3)	0.4493 (7)	0.6295 (4)	0.0199 (9)
O41	0.0005 (4)	−0.2562 (10)	0.3055 (4)	0.0285 (11)
O42	0.3356 (4)	−0.2371 (10)	0.2883 (5)	0.0289 (11)
O43	−0.4117 (4)	0.9714 (8)	0.3088 (4)	0.0289 (12)
O51	0.0559 (4)	−0.4989 (9)	0.5019 (5)	0.0349 (13)
O52	0.4159 (4)	−0.5236 (9)	0.4869 (5)	0.0381 (14)
O53	−0.2803 (4)	0.5096 (9)	0.3486 (5)	0.0326 (12)
O61	−0.0956 (3)	−0.0202 (8)	0.5204 (5)	0.0243 (10)
O62	0.2361 (3)	−0.0446 (8)	0.4841 (4)	0.0256 (10)
O63	−0.4178 (4)	0.9015 (9)	0.5100 (6)	0.0439 (17)
O71	0.0587 (3)	−0.4833 (7)	0.0525 (4)	0.0144 (8)
O72	0.3812 (3)	−0.4837 (7)	0.0166 (4)	0.0157 (8)
O73	−0.2541 (3)	0.4993 (8)	0.0946 (5)	0.0260 (11)
O81	0.2242 (3)	0.0345 (8)	0.0445 (4)	0.0229 (10)
O82	0.5429 (3)	0.0357 (7)	0.0486 (4)	0.0161 (8)
O83	−0.1325 (4)	0.0312 (9)	0.0732 (5)	0.0278 (11)
O91	0.1069 (3)	−0.7447 (8)	0.2045 (4)	0.0221 (10)
O92	0.3881 (3)	−1.6394 (8)	0.1783 (4)	0.0209 (9)
O93	−0.0470 (3)	0.0992 (8)	0.1064 (4)	0.0210 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te11	0.01596 (17)	0.01292 (16)	0.01879 (19)	−0.01138 (16)	0.00727 (14)	−0.00158 (14)
Te12	0.0217 (2)	0.0367 (2)	0.0182 (2)	−0.0247 (2)	−0.00534 (16)	0.01315 (18)
Te13	0.01000 (15)	0.01022 (15)	0.01161 (17)	−0.00806 (14)	0.00182 (12)	0.00057 (12)
Te21	0.01741 (18)	0.01834 (18)	0.01391 (19)	−0.01449 (17)	0.00345 (14)	−0.00151 (14)
Te22	0.0257 (2)	0.0327 (2)	0.01469 (19)	−0.0259 (2)	0.00459 (16)	−0.00302 (16)
Te23	0.01678 (18)	0.01891 (19)	0.01557 (19)	−0.01417 (17)	0.00090 (14)	0.00204 (14)
Te31	0.01441 (17)	0.01532 (17)	0.01393 (18)	−0.01193 (15)	0.00106 (13)	0.00247 (13)
Te32	0.01308 (17)	0.01151 (16)	0.01280 (18)	−0.00900 (15)	0.00307 (13)	0.00014 (13)
Te33	0.01182 (16)	0.01496 (17)	0.01198 (17)	−0.01053 (15)	0.00220 (13)	−0.00034 (13)
Ca11	0.0151 (5)	0.0136 (5)	0.0155 (6)	−0.0115 (5)	0.0044 (4)	−0.0003 (4)
Ca12	0.0127 (5)	0.0173 (5)	0.0190 (6)	−0.0111 (5)	0.0016 (4)	0.0054 (4)
Ca13	0.0144 (5)	0.0150 (5)	0.0153 (6)	−0.0108 (5)	0.0060 (4)	−0.0024 (4)
Ca21	0.0183 (6)	0.0134 (5)	0.0147 (6)	−0.0121 (5)	0.0059 (4)	−0.0012 (4)
Ca22	0.0213 (6)	0.0133 (5)	0.0148 (6)	−0.0134 (5)	0.0027 (5)	0.0007 (4)
Ca23	0.0149 (6)	0.0139 (5)	0.0170 (6)	−0.0064 (5)	0.0067 (5)	0.0038 (5)
Ca31	0.0192 (6)	0.0152 (5)	0.0145 (6)	−0.0141 (5)	0.0024 (4)	0.0015 (4)
Ca32	0.0175 (5)	0.0162 (5)	0.0121 (5)	−0.0143 (5)	0.0037 (4)	−0.0010 (4)
Ca33	0.0135 (5)	0.0210 (6)	0.0135 (6)	−0.0130 (5)	0.0039 (4)	−0.0018 (4)
O11	0.023 (2)	0.020 (2)	0.018 (2)	−0.019 (2)	0.0077 (17)	−0.0030 (17)
O12	0.043 (3)	0.020 (2)	0.044 (3)	−0.017 (3)	0.031 (3)	−0.003 (2)
O13	0.0164 (19)	0.0165 (19)	0.019 (2)	−0.0143 (18)	0.0036 (16)	0.0006 (16)
O21	0.014 (2)	0.015 (2)	0.020 (2)	−0.0102 (18)	0.0069 (17)	−0.0027 (16)
O22	0.029 (3)	0.019 (3)	0.028 (3)	−0.002 (2)	0.010 (2)	0.002 (2)
O23	0.023 (2)	0.021 (2)	0.012 (2)	−0.019 (2)	0.0062 (17)	−0.0066 (16)
O31	0.025 (2)	0.029 (2)	0.032 (3)	−0.024 (2)	−0.002 (2)	0.006 (2)
O32A	0.021 (4)	0.034 (5)	0.026 (4)	−0.023 (4)	−0.005 (3)	0.008 (3)
O32B	0.031 (8)	0.047 (10)	0.013 (6)	−0.033 (8)	−0.015 (5)	0.019 (6)
O33	0.0107 (19)	0.015 (2)	0.014 (2)	−0.0076 (18)	0.0007 (15)	0.0004 (16)
O41	0.039 (3)	0.041 (3)	0.012 (2)	−0.035 (3)	0.006 (2)	−0.006 (2)
O42	0.032 (3)	0.044 (3)	0.020 (3)	−0.033 (3)	0.004 (2)	0.002 (2)
O43	0.033 (3)	0.015 (2)	0.016 (2)	−0.015 (2)	0.009 (2)	0.0009 (17)
O51	0.056 (4)	0.023 (2)	0.025 (3)	−0.032 (3)	0.015 (2)	−0.007 (2)
O52	0.031 (3)	0.022 (3)	0.025 (3)	−0.016 (2)	−0.002 (2)	0.005 (2)
O53	0.049 (3)	0.023 (2)	0.026 (3)	−0.029 (3)	0.014 (2)	−0.004 (2)
O61	0.018 (2)	0.019 (2)	0.024 (3)	−0.013 (2)	0.0095 (19)	−0.0055 (18)
O62	0.023 (2)	0.023 (2)	0.020 (2)	−0.016 (2)	0.0059 (19)	0.0020 (19)
O63	0.019 (2)	0.029 (3)	0.045 (4)	−0.007 (2)	0.013 (2)	0.021 (2)
O71	0.0169 (19)	0.0144 (18)	0.012 (2)	−0.0129 (18)	0.0013 (15)	0.0022 (15)
O72	0.0152 (19)	0.0105 (18)	0.014 (2)	−0.0088 (17)	0.0024 (15)	0.0026 (15)
O73	0.012 (2)	0.012 (2)	0.039 (3)	−0.0052 (18)	0.0099 (19)	0.0048 (19)
O81	0.023 (2)	0.015 (2)	0.024 (2)	−0.013 (2)	0.0130 (19)	−0.0043 (18)
O82	0.0156 (19)	0.0101 (18)	0.019 (2)	−0.0096 (17)	0.0091 (16)	−0.0054 (15)
O83	0.033 (3)	0.026 (2)	0.028 (3)	−0.027 (2)	−0.010 (2)	0.011 (2)
O91	0.029 (2)	0.027 (2)	0.020 (2)	−0.023 (2)	0.0073 (19)	0.0022 (18)
O92	0.020 (2)	0.018 (2)	0.022 (2)	−0.014 (2)	0.0065 (18)	0.0038 (17)
O93	0.016 (2)	0.023 (2)	0.026 (2)	−0.015 (2)	0.0087 (18)	−0.0004 (18)

Geometric parameters (Å, º)

Te11—O31^i	1.856 (5)	Ca12—Te33^ii	3.5486 (14)
Te11—O11	1.871 (4)	Ca12—Ca31^ii	3.7204 (17)
Te11—O21^i	1.877 (4)	Ca13—O72^xiii	2.423 (4)
Te11—Ca32	3.3858 (12)	Ca13—O73^xv	2.447 (5)
Te11—Ca11^ii	3.4018 (12)	Ca13—O43^xv	2.455 (5)
Te11—Ca22^iii	3.7741 (13)	Ca13—O82	2.459 (4)
Te11—Ca21^iv	3.7981 (13)	Ca13—O12^xvi	2.487 (6)
Te12—O32B^i	1.805 (11)	Ca13—O82^vi	2.528 (5)
Te12—O22^i	1.822 (6)	Ca13—O53^xv	2.613 (5)
Te12—O12^v	1.859 (6)	Ca13—O22^xiii	3.035 (8)
Te12—O32A^i	1.930 (8)	Ca13—Te32^xiii	3.3042 (13)
Te12—Ca32^i	3.5775 (13)	Ca13—Te23^xv	3.3823 (13)
Te12—Ca13^vi	3.6042 (13)	Ca13—Te32^i	3.5500 (13)
Te12—Ca33	3.6870 (14)	Ca13—Ca33	3.5895 (18)
Te12—Ca23^vii	3.7400 (16)	Ca21—O91^xvii	2.315 (4)
Te12—Ca22^iv	3.8131 (14)	Ca21—O51^xvii	2.332 (5)
Te13—O33	1.851 (4)	Ca21—O62^viii	2.338 (5)
Te13—O23	1.877 (4)	Ca21—O21^ix	2.470 (5)
Te13—O13	1.893 (4)	Ca21—O13	2.522 (4)
Te13—Ca31^viii	3.6366 (13)	Ca21—O61	2.540 (5)
Te13—Ca21	3.6767 (13)	Ca21—O51	2.618 (6)
Te13—Ca22^viii	3.7213 (13)	Ca21—Ca22^viii	3.7161 (17)
Te13—Ca31^ix	3.7465 (12)	Ca21—Ca31^ix	3.7581 (18)
Te21—O41	1.835 (5)	Ca21—Te11^xviii	3.7981 (13)
Te21—O51	1.852 (5)	Ca22—O61^viii	2.337 (5)
Te21—O61	1.861 (4)	Ca22—O53^viii	2.339 (5)
Te21—Ca21	3.4402 (13)	Ca22—O22^ix	2.363 (6)
Te22—O52	1.842 (6)	Ca22—O62	2.400 (5)
Te22—O42	1.846 (5)	Ca22—O11^ix	2.459 (4)
Te22—O62	1.847 (5)	Ca22—O33^viii	2.509 (5)
Te22—Ca22	3.4429 (14)	Ca22—O52	2.816 (6)
Te23—O63	1.820 (5)	Ca22—Ca23^viii	3.6745 (18)
Te23—O53	1.847 (5)	Ca22—Te23^viii	3.6789 (13)
Te23—O43	1.856 (5)	Ca22—Ca21^viii	3.7161 (17)
Te23—Ca13^x	3.3822 (13)	Ca22—Te13^viii	3.7214 (13)
Te23—Ca23^xi	3.4262 (14)	Ca23—O52^viii	2.325 (6)
Te23—Ca22^viii	3.6788 (13)	Ca23—O33	2.343 (4)
Te31—O81	1.858 (4)	Ca23—O63	2.345 (5)
Te31—O71^i	1.860 (4)	Ca23—O92^xvii	2.355 (4)
Te31—O91^i	1.861 (4)	Ca23—O12^xix	2.389 (7)
Te31—Ca11^i	3.3473 (12)	Ca23—O63^xi	2.434 (5)
Te31—Ca12	3.3694 (14)	Ca23—O43^xi	2.658 (5)
Te31—Ca11^ii	3.3760 (13)	Ca23—Te23^xi	3.4262 (14)
Te31—Ca31^i	3.7979 (12)	Ca23—Te32^viii	3.5944 (14)
Te32—O82^xii	1.859 (4)	Ca23—Ca22^viii	3.6746 (18)
Te32—O92^i	1.880 (4)	Ca23—Ca33^xx	3.7334 (19)
Te32—O72	1.890 (4)	Ca23—Ca13^xxi	3.7346 (17)
Te32—Ca12	3.2227 (12)	Ca31—O93^ii	2.306 (5)
Te32—Ca13^xiii	3.3043 (13)	Ca31—O71	2.320 (4)
Te32—Ca13^xii	3.5501 (13)	Ca31—O21	2.398 (5)
Te32—Ca23^viii	3.5945 (14)	Ca31—O93	2.441 (5)
Te32—Ca32	3.8261 (12)	Ca31—O13^iii	2.510 (4)
Te33—O83	1.847 (5)	Ca31—O23^viii	2.597 (5)
Te33—O73	1.854 (4)	Ca31—O83	2.836 (6)
Te33—O93	1.865 (4)	Ca31—Te13^viii	3.6366 (13)
Te33—Ca31	3.5323 (13)	Ca31—Ca12^ii	3.7205 (17)
Te33—Ca12^ii	3.5485 (14)	Ca31—Ca31^ii	3.727 (2)
Te33—Ca13^x	3.7283 (13)	Ca31—Te13^iii	3.7465 (12)
Te33—Ca11	3.7701 (12)	Ca32—O32A^xiii	2.256 (8)
Ca11—O41	2.360 (5)	Ca32—O32B^xiii	2.272 (13)
Ca11—O83	2.362 (5)	Ca32—O72	2.310 (4)
Ca11—O71	2.434 (4)	Ca32—O81	2.320 (5)
Ca11—O11^ii	2.480 (4)	Ca32—O22	2.427 (6)
Ca11—O71^xiv	2.503 (4)	Ca32—O31^i	2.444 (5)
Ca11—O81^ii	2.559 (5)	Ca32—O32A	2.596 (8)
Ca11—O21^xiv	2.621 (5)	Ca32—O11	2.610 (5)
Ca11—O91	2.724 (5)	Ca32—Te12^xii	3.5775 (13)
Ca11—Te31^xii	3.3473 (12)	Ca32—Ca11^ii	3.8079 (17)
Ca11—Te31^ii	3.3760 (13)	Ca33—O82	2.302 (4)
Ca11—Te11^ii	3.4018 (12)	Ca33—O31^xiii	2.315 (5)
Ca12—O83^ii	2.336 (5)	Ca33—O73^xv	2.335 (5)
Ca12—O42	2.342 (5)	Ca33—O23^vii	2.339 (4)
Ca12—O13^viii	2.407 (4)	Ca33—O12^v	2.431 (6)
Ca12—O72	2.478 (4)	Ca33—O92^xvi	2.731 (5)
Ca12—O81	2.478 (5)	Ca33—O32B^i	2.761 (14)
Ca12—O92^i	2.521 (4)	Ca33—Ca23^vii	3.7333 (19)
Ca12—O91^i	2.722 (5)	Ca33—Ca13^vi	3.7568 (17)
Ca12—O73^ii	3.100 (6)	Ca33—Ca12^xiii	4.0205 (19)
O31^i—Te11—O11	93.4 (2)	O93—Ca31—O13^iii	89.79 (15)
O31^i—Te11—O21^i	101.8 (2)	O93^ii—Ca31—O23^viii	81.64 (16)
O11—Te11—O21^i	93.53 (19)	O71—Ca31—O23^viii	79.84 (15)
O32B^i—Te12—O22^i	113.3 (5)	O21—Ca31—O23^viii	105.47 (14)
O32B^i—Te12—O12^v	80.1 (5)	O93—Ca31—O23^viii	80.43 (15)
O22^i—Te12—O12^v	96.0 (3)	O13^iii—Ca31—O23^viii	157.36 (15)
O32B^i—Te12—O32A^i	37.0 (5)	O93^ii—Ca31—O83	129.33 (15)
O22^i—Te12—O32A^i	83.2 (3)	O71—Ca31—O83	68.49 (14)
O12^v—Te12—O32A^i	104.4 (3)	O21—Ca31—O83	123.68 (15)
O33—Te13—O23	101.44 (19)	O93—Ca31—O83	60.88 (14)
O33—Te13—O13	98.7 (2)	O13^iii—Ca31—O83	77.37 (14)
O23—Te13—O13	99.29 (19)	O23^viii—Ca31—O83	114.32 (14)
O41—Te21—O51	103.1 (2)	O32A^xiii—Ca32—O32B^xiii	30.5 (4)
O41—Te21—O61	104.4 (2)	O32A^xiii—Ca32—O72	86.3 (2)
O51—Te21—O61	92.5 (2)	O32B^xiii—Ca32—O72	104.9 (3)
O52—Te22—O42	104.5 (2)	O32A^xiii—Ca32—O81	99.7 (3)
O52—Te22—O62	94.9 (2)	O32B^xiii—Ca32—O81	80.1 (4)
O42—Te22—O62	101.8 (2)	O72—Ca32—O81	78.29 (16)
O63—Te23—O53	103.3 (3)	O32A^xiii—Ca32—O22	119.6 (3)
O63—Te23—O43	93.3 (2)	O32B^xiii—Ca32—O22	144.0 (4)
O53—Te23—O43	94.8 (2)	O72—Ca32—O22	84.5 (2)
O81—Te31—O71^i	92.92 (19)	O81—Ca32—O22	135.8 (2)
O81—Te31—O91^i	93.9 (2)	O32A^xiii—Ca32—O31^i	93.6 (2)
O71^i—Te31—O91^i	93.74 (19)	O32B^xiii—Ca32—O31^i	68.6 (3)
O82^xii—Te32—O92^i	98.1 (2)	O72—Ca32—O31^i	162.45 (17)
O82^xii—Te32—O72	92.63 (18)	O81—Ca32—O31^i	84.44 (17)
O92^i—Te32—O72	88.95 (19)	O22—Ca32—O31^i	110.5 (2)
O83—Te33—O73	95.8 (2)	O32A^xiii—Ca32—O32A	60.4 (4)
O83—Te33—O93	93.1 (2)	O32B^xiii—Ca32—O32A	86.5 (4)
O73—Te33—O93	101.9 (2)	O72—Ca32—O32A	84.7 (2)
O41—Ca11—O83	77.72 (17)	O81—Ca32—O32A	154.8 (2)
O41—Ca11—O71	77.77 (16)	O22—Ca32—O32A	59.4 (2)
O83—Ca11—O71	75.38 (17)	O31^i—Ca32—O32A	110.4 (2)
O41—Ca11—O11^ii	87.28 (16)	O32A^xiii—Ca32—O11	158.3 (2)
O83—Ca11—O11^ii	95.12 (17)	O32B^xiii—Ca32—O11	131.0 (4)
O71—Ca11—O11^ii	163.64 (15)	O72—Ca32—O11	114.86 (15)
O41—Ca11—O71^xiv	149.41 (17)	O81—Ca32—O11	81.07 (16)
O83—Ca11—O71^xiv	112.91 (16)	O22—Ca32—O11	69.87 (16)
O71—Ca11—O71^xiv	77.60 (15)	O31^i—Ca32—O11	64.81 (14)
O11^ii—Ca11—O71^xiv	118.66 (15)	O32A—Ca32—O11	123.4 (2)
O41—Ca11—O81^ii	142.08 (17)	O82—Ca33—O31^xiii	86.66 (17)
O83—Ca11—O81^ii	68.56 (16)	O82—Ca33—O73^xv	82.85 (16)
O71—Ca11—O81^ii	108.72 (14)	O31^xiii—Ca33—O73^xv	93.72 (18)
O11^ii—Ca11—O81^ii	79.17 (15)	O82—Ca33—O23^vii	173.34 (16)
O71^xiv—Ca11—O81^ii	64.34 (14)	O31^xiii—Ca33—O23^vii	95.41 (17)
O41—Ca11—O21^xiv	106.85 (17)	O73^xv—Ca33—O23^vii	90.69 (16)
O83—Ca11—O21^xiv	158.55 (17)	O82—Ca33—O12^v	79.95 (16)
O71—Ca11—O21^xiv	125.96 (14)	O31^xiii—Ca33—O12^v	115.1 (2)
O11^ii—Ca11—O21^xiv	64.67 (13)	O73^xv—Ca33—O12^v	145.2 (2)
O71^xiv—Ca11—O21^xiv	74.13 (14)	O23^vii—Ca33—O12^v	104.75 (17)
O81^ii—Ca11—O21^xiv	99.03 (15)	O82—Ca33—O92^xvi	82.69 (14)
O41—Ca11—O91	75.06 (17)	O31^xiii—Ca33—O92^xvi	167.66 (16)
O83—Ca11—O91	134.12 (16)	O73^xv—Ca33—O92^xvi	78.83 (17)
O71—Ca11—O91	63.25 (13)	O23^vii—Ca33—O92^xvi	94.50 (15)
O11^ii—Ca11—O91	119.44 (14)	O12^v—Ca33—O92^xvi	69.12 (18)
O71^xiv—Ca11—O91	77.80 (14)	O82—Ca33—O32B^i	86.5 (3)
O81^ii—Ca11—O91	142.03 (15)	O31^xiii—Ca33—O32B^i	62.5 (3)
O21^xiv—Ca11—O91	66.30 (13)	O73^xv—Ca33—O32B^i	154.5 (3)
O83^ii—Ca12—O42	148.60 (18)	O23^vii—Ca33—O32B^i	100.1 (3)
O83^ii—Ca12—O13^viii	89.91 (17)	O12^v—Ca33—O32B^i	53.6 (3)
O42—Ca12—O13^viii	106.49 (16)	O92^xvi—Ca33—O32B^i	122.7 (3)
O83^ii—Ca12—O72	91.49 (17)	Te11—O11—Ca22^iii	120.6 (2)
O42—Ca12—O72	82.83 (16)	Te11—O11—Ca11^ii	101.92 (18)
O13^viii—Ca12—O72	158.48 (15)	Ca22^iii—O11—Ca11^ii	129.49 (18)
O83^ii—Ca12—O81	70.37 (17)	Te11—O11—Ca32	96.75 (17)
O42—Ca12—O81	78.51 (17)	Ca22^iii—O11—Ca32	103.29 (16)
O13^viii—Ca12—O81	128.04 (15)	Ca11^ii—O11—Ca32	96.81 (15)
O72—Ca12—O81	72.28 (14)	Te12^xxii—O12—Ca23^xxiii	122.9 (3)
O83^ii—Ca12—O92^i	127.75 (17)	Te12^xxii—O12—Ca33^xxii	117.9 (3)
O42—Ca12—O92^i	76.94 (18)	Ca23^xxiii—O12—Ca33^xxii	101.53 (19)
O13^viii—Ca12—O92^i	98.82 (14)	Te12^xxii—O12—Ca13^xvi	111.2 (2)
O72—Ca12—O92^i	63.79 (13)	Ca23^xxiii—O12—Ca13^xvi	100.0 (3)
O81—Ca12—O92^i	131.61 (15)	Ca33^xxii—O12—Ca13^xvi	99.59 (18)
O83^ii—Ca12—O91^i	84.70 (16)	Te13—O13—Ca12^viii	126.4 (2)
O42—Ca12—O91^i	77.33 (17)	Te13—O13—Ca31^ix	115.91 (19)
O13^viii—Ca12—O91^i	68.02 (14)	Ca12^viii—O13—Ca31^ix	98.31 (15)
O72—Ca12—O91^i	133.49 (14)	Te13—O13—Ca21	112.01 (19)
O81—Ca12—O91^i	62.79 (14)	Ca12^viii—O13—Ca21	102.87 (15)
O92^i—Ca12—O91^i	146.05 (15)	Ca31^ix—O13—Ca21	96.63 (14)
O83^ii—Ca12—O73^ii	58.71 (15)	Te11^xii—O21—Ca31	132.5 (2)
O42—Ca12—O73^ii	142.70 (16)	Te11^xii—O21—Ca21^iii	121.2 (2)
O13^viii—Ca12—O73^ii	94.13 (14)	Ca31—O21—Ca21^iii	101.06 (16)
O72—Ca12—O73^ii	68.53 (14)	Te11^xii—O21—Ca11^xiv	96.90 (18)
O81—Ca12—O73^ii	112.75 (15)	Ca31—O21—Ca11^xiv	97.64 (16)
O92^i—Ca12—O73^ii	69.29 (14)	Ca21^iii—O21—Ca11^xiv	98.03 (16)
O91^i—Ca12—O73^ii	139.90 (14)	Te12^xii—O22—Ca22^iii	130.9 (3)
O72^xiii—Ca13—O73^xv	81.60 (16)	Te12^xii—O22—Ca32	113.9 (3)
O72^xiii—Ca13—O43^xv	173.51 (16)	Ca22^iii—O22—Ca32	112.2 (2)
O73^xv—Ca13—O43^xv	93.18 (18)	Te12^xii—O22—Ca13^xiii	92.4 (2)
O72^xiii—Ca13—O82	112.06 (14)	Ca22^iii—O22—Ca13^xiii	102.4 (3)
O73^xv—Ca13—O82	77.41 (15)	Ca32—O22—Ca13^xiii	91.6 (2)
O43^xv—Ca13—O82	70.21 (15)	Te13—O23—Ca33^xx	131.5 (2)
O72^xiii—Ca13—O12^xvi	100.57 (19)	Te13—O23—Ca31^viii	107.64 (19)
O73^xv—Ca13—O12^xvi	171.95 (18)	Ca33^xx—O23—Ca31^viii	116.37 (17)
O43^xv—Ca13—O12^xvi	84.1 (2)	Te11^xii—O31—Ca33^xiii	137.1 (2)
O82—Ca13—O12^xvi	108.57 (16)	Te11^xii—O31—Ca32^xii	103.0 (2)
O72^xiii—Ca13—O82^vi	66.36 (13)	Ca33^xiii—O31—Ca32^xii	119.6 (2)
O73^xv—Ca13—O82^vi	113.13 (16)	O32B—O32A—Te12^xii	65.8 (7)
O43^xv—Ca13—O82^vi	119.56 (15)	O32B—O32A—Ca32^xiii	75.6 (7)
O82—Ca13—O82^vi	64.75 (17)	Te12^xii—O32A—Ca32^xiii	136.6 (4)
O12^xvi—Ca13—O82^vi	74.70 (17)	O32B—O32A—Ca32	145.0 (9)
O72^xiii—Ca13—O53^xv	109.79 (15)	Te12^xii—O32A—Ca32	103.5 (3)
O73^xv—Ca13—O53^xv	76.38 (17)	Ca32^xiii—O32A—Ca32	119.6 (4)
O43^xv—Ca13—O53^xv	64.99 (15)	O32A—O32B—Te12^xii	77.2 (7)
O82—Ca13—O53^xv	125.88 (16)	O32A—O32B—Ca32^xiii	74.0 (8)
O12^xvi—Ca13—O53^xv	95.62 (19)	Te12^xii—O32B—Ca32^xiii	145.0 (8)
O82^vi—Ca13—O53^xv	168.17 (16)	O32A—O32B—Ca33^xii	143.9 (10)
O72^xiii—Ca13—O22^xiii	70.44 (15)	Te12^xii—O32B—Ca33^xii	105.8 (6)
O73^xv—Ca13—O22^xiii	115.84 (15)	Ca32^xiii—O32B—Ca33^xii	109.2 (4)
O43^xv—Ca13—O22^xiii	108.84 (17)	Te13—O33—Ca23	141.8 (2)
O82—Ca13—O22^xiii	166.66 (15)	Te13—O33—Ca22^viii	116.40 (19)
O12^xvi—Ca13—O22^xiii	58.40 (16)	Ca23—O33—Ca22^viii	98.40 (16)
O82^vi—Ca13—O22^xiii	106.35 (17)	Te21—O41—Ca11	137.2 (3)
O53^xv—Ca13—O22^xiii	62.19 (18)	Te22—O42—Ca12	133.6 (2)
O91^xvii—Ca21—O51^xvii	96.03 (18)	Te23—O43—Ca13^x	102.5 (2)
O91^xvii—Ca21—O62^viii	95.72 (17)	Te23—O43—Ca23^xi	97.1 (2)
O51^xvii—Ca21—O62^viii	81.57 (19)	Ca13^x—O43—Ca23^xi	93.8 (2)
O91^xvii—Ca21—O21^ix	75.24 (16)	Te21—O51—Ca21^xvii	133.8 (3)
O51^xvii—Ca21—O21^ix	104.61 (18)	Te21—O51—Ca21	99.2 (2)
O62^viii—Ca21—O21^ix	169.39 (16)	Ca21^xvii—O51—Ca21	109.5 (2)
O91^xvii—Ca21—O13	72.97 (15)	Te22—O52—Ca23^viii	136.9 (3)
O51^xvii—Ca21—O13	167.26 (18)	Te22—O52—Ca22	92.9 (2)
O62^viii—Ca21—O13	92.95 (16)	Ca23^viii—O52—Ca22	90.7 (2)
O21^ix—Ca21—O13	79.20 (14)	Te23—O53—Ca22^viii	122.5 (2)
O91^xvii—Ca21—O61	148.90 (16)	Te23—O53—Ca13^x	97.1 (2)
O51^xvii—Ca21—O61	112.45 (17)	Ca22^viii—O53—Ca13^x	117.2 (2)
O62^viii—Ca21—O61	77.21 (17)	Te21—O61—Ca22^viii	138.5 (3)
O21^ix—Ca21—O61	107.59 (16)	Te21—O61—Ca21	101.7 (2)
O13—Ca21—O61	77.16 (14)	Ca22^viii—O61—Ca21	99.20 (18)
O91^xvii—Ca21—O51	143.47 (17)	Te22—O62—Ca21^viii	137.3 (2)
O51^xvii—Ca21—O51	70.5 (2)	Te22—O62—Ca22	107.6 (2)
O62^viii—Ca21—O51	114.71 (17)	Ca21^viii—O62—Ca22	103.3 (2)
O21^ix—Ca21—O51	75.74 (16)	Te23—O63—Ca23	136.0 (3)
O13—Ca21—O51	122.13 (16)	Te23—O63—Ca23^xi	106.4 (2)
O61—Ca21—O51	62.65 (15)	Ca23—O63—Ca23^xi	111.6 (2)
O61^viii—Ca22—O53^viii	98.0 (2)	Te31^xii—O71—Ca31	130.3 (2)
O61^viii—Ca22—O22^ix	158.62 (19)	Te31^xii—O71—Ca11	101.58 (17)
O53^viii—Ca22—O22^ix	77.4 (2)	Ca31—O71—Ca11	114.98 (17)
O61^viii—Ca22—O62	80.09 (17)	Te31^xii—O71—Ca11^xiv	100.35 (17)
O53^viii—Ca22—O62	173.66 (18)	Ca31—O71—Ca11^xiv	103.16 (16)
O22^ix—Ca22—O62	106.6 (2)	Ca11—O71—Ca11^xiv	102.40 (15)
O61^viii—Ca22—O11^ix	88.23 (16)	Te32—O72—Ca32	131.0 (2)
O53^viii—Ca22—O11^ix	106.97 (16)	Te32—O72—Ca13^xiii	99.25 (17)
O22^ix—Ca22—O11^ix	73.56 (18)	Ca32—O72—Ca13^xiii	112.55 (17)
O62—Ca22—O11^ix	79.09 (15)	Te32—O72—Ca12	94.12 (17)
O61^viii—Ca22—O33^viii	74.24 (15)	Ca32—O72—Ca12	104.64 (15)
O53^viii—Ca22—O33^viii	83.18 (17)	Ca13^xiii—O72—Ca12	114.36 (18)
O22^ix—Ca22—O33^viii	125.03 (18)	Te33—O73—Ca33^x	142.8 (2)
O62—Ca22—O33^viii	90.48 (17)	Te33—O73—Ca13^x	119.6 (2)
O11^ix—Ca22—O33^viii	160.99 (15)	Ca33^x—O73—Ca13^x	97.28 (16)
O61^viii—Ca22—O52	128.25 (16)	Te33—O73—Ca12^ii	87.73 (17)
O53^viii—Ca22—O52	115.48 (18)	Ca33^x—O73—Ca12^ii	94.38 (17)
O22^ix—Ca22—O52	71.19 (19)	Ca13^x—O73—Ca12^ii	95.17 (17)
O62—Ca22—O52	62.22 (16)	Te31—O81—Ca32	142.3 (3)
O11^ix—Ca22—O52	115.40 (16)	Te31—O81—Ca12	100.99 (19)
O33^viii—Ca22—O52	72.15 (16)	Ca32—O81—Ca12	104.32 (17)
O52^viii—Ca23—O33	84.69 (18)	Te31—O81—Ca11^ii	98.43 (18)
O52^viii—Ca23—O63	110.8 (2)	Ca32—O81—Ca11^ii	102.49 (18)
O33—Ca23—O63	75.26 (17)	Ca12—O81—Ca11^ii	103.15 (18)
O52^viii—Ca23—O92^xvii	92.33 (18)	Te32^i—O82—Ca33	135.9 (2)
O33—Ca23—O92^xvii	88.98 (16)	Te32^i—O82—Ca13	109.82 (19)
O63—Ca23—O92^xvii	150.2 (2)	Ca33—O82—Ca13	97.80 (15)
O52^viii—Ca23—O12^xix	166.9 (2)	Te32^i—O82—Ca13^vi	96.54 (17)
O33—Ca23—O12^xix	101.84 (19)	Ca33—O82—Ca13^vi	102.01 (16)
O63—Ca23—O12^xix	82.1 (2)	Ca13—O82—Ca13^vi	115.25 (17)
O92^xvii—Ca23—O12^xix	76.56 (17)	Te33—O83—Ca12^ii	115.6 (2)
O52^viii—Ca23—O63^xi	88.2 (2)	Te33—O83—Ca11	126.8 (2)
O33—Ca23—O63^xi	137.56 (17)	Ca12^ii—O83—Ca11	114.3 (2)
O63—Ca23—O63^xi	68.4 (2)	Te33—O83—Ca31	95.6 (2)
O92^xvii—Ca23—O63^xi	133.17 (17)	Ca12^ii—O83—Ca31	91.47 (18)
O12^xix—Ca23—O63^xi	94.3 (2)	Ca11—O83—Ca31	100.56 (18)
O52^viii—Ca23—O43^xi	87.91 (19)	Te31^xii—O91—Ca21^xvii	143.3 (3)
O33—Ca23—O43^xi	157.47 (16)	Te31^xii—O91—Ca12^xii	92.70 (18)
O63—Ca23—O43^xi	127.19 (16)	Ca21^xvii—O91—Ca12^xii	99.51 (16)
O92^xvii—Ca23—O43^xi	70.06 (15)	Te31^xii—O91—Ca11	91.81 (17)
O12^xix—Ca23—O43^xi	81.78 (18)	Ca21^xvii—O91—Ca11	99.11 (16)
O63^xi—Ca23—O43^xi	63.15 (15)	Ca12^xii—O91—Ca11	141.93 (19)
O93^ii—Ca31—O71	158.87 (16)	Te32^xii—O92—Ca23^xvii	115.7 (2)
O93^ii—Ca31—O21	93.48 (17)	Te32^xii—O92—Ca12^xii	93.01 (17)
O71—Ca31—O21	81.80 (15)	Ca23^xvii—O92—Ca12^xii	124.46 (19)
O93^ii—Ca31—O93	76.57 (17)	Te32^xii—O92—Ca33^xvi	132.1 (2)
O71—Ca31—O93	110.03 (15)	Ca23^xvii—O92—Ca33^xvi	94.17 (16)
O21—Ca31—O93	167.76 (16)	Ca12^xii—O92—Ca33^xvi	99.84 (16)
O93^ii—Ca31—O13^iii	76.22 (15)	Te33—O93—Ca31^ii	140.8 (2)
O71—Ca31—O13^iii	122.78 (15)	Te33—O93—Ca31	109.5 (2)
O21—Ca31—O13^iii	80.80 (15)	Ca31^ii—O93—Ca31	103.43 (17)

Symmetry codes: (i) x, y+1, z; (ii) −x, −y, −z; (iii) x, y, z−1; (iv) x, y+1, z−1; (v) x, y+2, z; (vi) −x+1, −y, −z; (vii) x+1, y−1, z−1; (viii) −x, −y, −z+1; (ix) x, y, z+1; (x) x−1, y+1, z; (xi) −x−1, −y+2, −z+1; (xii) x, y−1, z; (xiii) −x+1, −y−1, −z; (xiv) −x, −y−1, −z; (xv) x+1, y−1, z; (xvi) −x+1, −y−2, −z; (xvii) −x, −y−1, −z+1; (xviii) x, y−1, z+1; (xix) x−1, y+3, z+1; (xx) x−1, y+1, z+1; (xxi) −x, −y+1, −z+1; (xxii) x, y−2, z; (xxiii) x+1, y−3, z−1.

(b-CaTeO3-350) calcium(II) tellurium(IV) oxide - beta

Crystal data

CaO3Te	Z = 18
Mr = 215.68	F(000) = 1728
Triclinic, P1	Dx = 4.232 Mg m^−3
a = 25.6225 (9) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.2491 (4) Å	Cell parameters from 25949 reflections
c = 11.3482 (4) Å	θ = 2.1–36.3°
α = 107.238 (1)°	µ = 10.10 mm^−1
β = 110.260 (1)°	T = 350 K
γ = 33.022 (1)°	Fragment, colourless
V = 1523.47 (10) Å^3	0.12 × 0.08 × 0.03 mm

Data collection

Nonius Kappa-CCD diffractometer	13856 independent reflections
Radiation source: fine-focus sealed tube	9563 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.052
ω–scans	θmax = 36.3°, θmin = 2.1°
Absorption correction: multi-scan HKL-SCALEPACK (Otwinowsky & Minor, 2003)	h = −41→41
Tmin = 0.377, Tmax = 0.786	k = −16→17
25949 measured reflections	l = −18→18

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.043	w = 1/[σ^2(Fo^2) + (0.0207P)^2 + 2.5034P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.083	(Δ/σ)max = 0.002
S = 1.02	Δρmax = 2.12 e Å^−3
13856 reflections	Δρmin = −1.91 e Å^−3
417 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00111 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Te11	0.19814 (2)	0.21568 (5)	−0.25974 (3)	0.01651 (7)
Te12	0.52404 (2)	0.24635 (6)	−0.25461 (3)	0.02260 (7)
Te13	−0.14233 (2)	0.25352 (5)	0.73650 (3)	0.01202 (6)
Te21	0.02665 (2)	−0.27037 (6)	0.47723 (3)	0.01871 (7)
Te22	0.35645 (2)	−0.24719 (6)	0.46030 (3)	0.02131 (7)
Te23	−0.32326 (2)	0.76155 (6)	0.44262 (3)	0.01959 (7)
Te31	0.16667 (2)	0.27193 (5)	0.16784 (3)	0.01583 (6)
Te32	0.47505 (2)	−0.69697 (5)	0.15328 (3)	0.01507 (6)
Te33	−0.13579 (2)	0.21363 (5)	0.17879 (3)	0.01481 (6)
Ca11	−0.07409 (6)	−0.28359 (16)	0.13209 (9)	0.01549 (18)
Ca12	0.24089 (6)	−0.20489 (16)	0.11899 (9)	0.01814 (19)
Ca13	0.59385 (7)	−0.25490 (16)	0.14131 (9)	0.01799 (19)
Ca21	−0.07724 (7)	−0.24121 (16)	0.63234 (9)	0.01698 (18)
Ca22	0.25818 (7)	−0.27152 (16)	0.57999 (9)	0.0195 (2)
Ca23	−0.42836 (7)	0.77541 (16)	0.63041 (9)	0.0222 (2)
Ca31	0.02228 (7)	−0.23262 (16)	−0.03750 (9)	0.01735 (18)
Ca32	0.35090 (7)	−0.24013 (16)	−0.06504 (9)	0.01521 (17)
Ca33	0.67699 (7)	−0.23582 (17)	−0.04154 (9)	0.01918 (19)
O11	0.2042 (2)	0.0226 (6)	−0.2531 (3)	0.0197 (7)
O12	0.5478 (3)	−1.9647 (6)	−0.2151 (4)	0.0403 (11)
O13	−0.1252 (2)	0.0632 (5)	0.7949 (3)	0.0176 (7)
O21	0.0765 (2)	−0.5054 (6)	−0.2103 (3)	0.0211 (7)
O22	0.3934 (3)	−0.4856 (7)	−0.2538 (4)	0.0559 (15)
O23	−0.1803 (2)	0.4565 (6)	0.8773 (3)	0.0198 (7)
O31	0.2825 (3)	−0.8911 (6)	−0.1066 (3)	0.0270 (8)
O32A	0.5319 (5)	−0.6361 (13)	−0.0940 (6)	0.030 (2)	0.621 (11)
O32B	0.5972 (9)	−0.839 (2)	−0.0994 (9)	0.033 (4)	0.379 (11)
O33	−0.2621 (2)	0.4499 (6)	0.6295 (3)	0.0212 (7)
O41	0.0005 (3)	−0.2566 (7)	0.3055 (3)	0.0305 (9)
O42	0.3350 (3)	−0.2354 (7)	0.2878 (3)	0.0298 (8)
O43	−0.4116 (3)	0.9702 (6)	0.3081 (3)	0.0315 (9)
O51	0.0559 (3)	−0.4990 (6)	0.5019 (4)	0.0372 (10)
O52	0.4160 (3)	−0.5234 (6)	0.4871 (4)	0.0381 (10)
O53	−0.2794 (3)	0.5093 (6)	0.3495 (4)	0.0357 (10)
O61	−0.0947 (2)	−0.0214 (6)	0.5215 (3)	0.0259 (8)
O62	0.2368 (2)	−0.0465 (6)	0.4842 (3)	0.0263 (8)
O63	−0.4179 (3)	0.9013 (7)	0.5102 (4)	0.0434 (12)
O71	0.0588 (2)	−0.4838 (5)	0.0519 (3)	0.0166 (6)
O72	0.3811 (2)	−0.4832 (5)	0.0163 (3)	0.0176 (7)
O73	−0.2539 (2)	0.4991 (6)	0.0953 (4)	0.0275 (8)
O81	0.2240 (2)	0.0357 (6)	0.0444 (3)	0.0223 (7)
O82	0.5431 (2)	0.0354 (5)	0.0487 (3)	0.0170 (6)
O83	−0.1325 (3)	0.0311 (6)	0.0735 (3)	0.0271 (8)
O91	0.1069 (2)	−0.7443 (6)	0.2043 (3)	0.0230 (7)
O92	0.3876 (2)	−1.6396 (6)	0.1778 (3)	0.0201 (7)
O93	−0.0475 (2)	0.0995 (6)	0.1065 (3)	0.0220 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te11	0.01707 (14)	0.01406 (13)	0.01859 (15)	−0.01222 (13)	0.00708 (11)	−0.00129 (11)
Te12	0.02185 (16)	0.03348 (18)	0.01825 (16)	−0.02331 (16)	−0.00328 (12)	0.01074 (13)
Te13	0.01164 (12)	0.01166 (12)	0.01229 (14)	−0.00942 (11)	0.00230 (10)	0.00040 (10)
Te21	0.01858 (15)	0.02084 (15)	0.01462 (15)	−0.01613 (14)	0.00334 (11)	−0.00155 (11)
Te22	0.02412 (16)	0.02994 (17)	0.01595 (16)	−0.02369 (16)	0.00375 (12)	−0.00187 (13)
Te23	0.01843 (15)	0.02105 (15)	0.01619 (15)	−0.01589 (14)	0.00086 (12)	0.00197 (12)
Te31	0.01589 (14)	0.01661 (13)	0.01444 (14)	−0.01322 (13)	0.00088 (11)	0.00270 (11)
Te32	0.01426 (14)	0.01246 (13)	0.01378 (14)	−0.01006 (12)	0.00327 (11)	−0.00016 (10)
Te33	0.01300 (13)	0.01541 (13)	0.01317 (14)	−0.01121 (12)	0.00264 (10)	−0.00021 (10)
Ca11	0.0161 (4)	0.0149 (4)	0.0158 (4)	−0.0125 (4)	0.0044 (3)	−0.0001 (3)
Ca12	0.0133 (4)	0.0174 (4)	0.0202 (5)	−0.0113 (4)	0.0024 (3)	0.0046 (4)
Ca13	0.0149 (4)	0.0162 (4)	0.0168 (5)	−0.0115 (4)	0.0056 (3)	−0.0017 (3)
Ca21	0.0180 (4)	0.0140 (4)	0.0142 (4)	−0.0120 (4)	0.0051 (3)	−0.0004 (3)
Ca22	0.0218 (5)	0.0151 (4)	0.0159 (5)	−0.0142 (4)	0.0021 (4)	0.0020 (3)
Ca23	0.0156 (4)	0.0140 (4)	0.0170 (5)	−0.0073 (4)	0.0057 (4)	0.0041 (4)
Ca31	0.0209 (5)	0.0158 (4)	0.0159 (5)	−0.0151 (4)	0.0033 (4)	0.0009 (3)
Ca32	0.0177 (4)	0.0163 (4)	0.0133 (4)	−0.0143 (4)	0.0023 (3)	0.0008 (3)
Ca33	0.0139 (4)	0.0215 (5)	0.0149 (5)	−0.0133 (4)	0.0039 (3)	−0.0010 (4)
O11	0.0222 (17)	0.0178 (16)	0.0214 (18)	−0.0169 (15)	0.0071 (14)	−0.0038 (13)
O12	0.045 (2)	0.0185 (18)	0.046 (3)	−0.0196 (19)	0.031 (2)	−0.0039 (17)
O13	0.0174 (16)	0.0159 (15)	0.0208 (17)	−0.0138 (14)	0.0020 (13)	0.0023 (13)
O21	0.0159 (16)	0.0133 (15)	0.0208 (18)	−0.0091 (14)	0.0097 (13)	−0.0042 (13)
O22	0.028 (2)	0.021 (2)	0.026 (2)	−0.0030 (19)	0.0116 (18)	0.0001 (17)
O23	0.0220 (17)	0.0181 (16)	0.0179 (17)	−0.0164 (15)	0.0098 (14)	−0.0082 (13)
O31	0.0275 (19)	0.0296 (19)	0.031 (2)	−0.0255 (18)	−0.0040 (16)	0.0081 (16)
O32A	0.028 (4)	0.041 (5)	0.028 (3)	−0.031 (4)	−0.003 (3)	0.002 (3)
O32B	0.042 (7)	0.056 (9)	0.018 (5)	−0.044 (8)	−0.009 (4)	0.013 (5)
O33	0.0146 (16)	0.0171 (16)	0.0169 (17)	−0.0109 (14)	0.0018 (13)	−0.0009 (13)
O41	0.039 (2)	0.044 (2)	0.0142 (18)	−0.035 (2)	0.0047 (16)	−0.0019 (16)
O42	0.034 (2)	0.041 (2)	0.0191 (19)	−0.031 (2)	0.0048 (16)	0.0012 (16)
O43	0.035 (2)	0.0193 (17)	0.0189 (19)	−0.0177 (17)	0.0052 (16)	0.0040 (14)
O51	0.055 (3)	0.0242 (19)	0.028 (2)	−0.031 (2)	0.0134 (19)	−0.0043 (16)
O52	0.036 (2)	0.0228 (19)	0.027 (2)	−0.020 (2)	−0.0027 (17)	0.0067 (16)
O53	0.054 (3)	0.0231 (19)	0.028 (2)	−0.029 (2)	0.0217 (19)	−0.0078 (16)
O61	0.0179 (17)	0.0176 (17)	0.025 (2)	−0.0113 (15)	0.0070 (14)	−0.0021 (14)
O62	0.0195 (17)	0.0216 (18)	0.026 (2)	−0.0138 (16)	0.0093 (15)	−0.0004 (15)
O63	0.023 (2)	0.029 (2)	0.040 (3)	−0.0098 (18)	0.0149 (18)	0.0157 (18)
O71	0.0169 (15)	0.0159 (15)	0.0174 (17)	−0.0133 (14)	0.0008 (12)	0.0044 (12)
O72	0.0181 (16)	0.0148 (15)	0.0147 (16)	−0.0124 (14)	0.0011 (12)	0.0038 (12)
O73	0.0132 (16)	0.0182 (17)	0.038 (2)	−0.0084 (15)	0.0059 (15)	0.0099 (15)
O81	0.0200 (17)	0.0148 (15)	0.0227 (19)	−0.0116 (15)	0.0100 (14)	−0.0017 (13)
O82	0.0152 (15)	0.0138 (15)	0.0150 (16)	−0.0106 (14)	0.0075 (12)	−0.0046 (12)
O83	0.034 (2)	0.0260 (18)	0.024 (2)	−0.0267 (18)	−0.0096 (15)	0.0094 (15)
O91	0.0271 (18)	0.0263 (18)	0.0206 (18)	−0.0216 (17)	0.0093 (14)	0.0003 (14)
O92	0.0217 (17)	0.0206 (16)	0.0207 (18)	−0.0168 (16)	0.0073 (14)	0.0017 (13)
O93	0.0178 (16)	0.0226 (17)	0.0268 (19)	−0.0162 (16)	0.0064 (14)	0.0007 (14)

Geometric parameters (Å, º)

Te11—O31^i	1.857 (3)	Ca12—Te33^ii	3.5500 (10)
Te11—O11	1.873 (3)	Ca12—Ca31^ii	3.7238 (13)
Te11—O21^i	1.877 (3)	Ca13—O72^xiii	2.425 (3)
Te11—Ca32	3.3900 (9)	Ca13—O43^xv	2.444 (4)
Te11—Ca11^ii	3.4011 (9)	Ca13—O73^xv	2.446 (3)
Te11—Ca22^iii	3.7791 (10)	Ca13—O82	2.464 (3)
Te11—Ca21^iv	3.8030 (10)	Ca13—O12^xvi	2.495 (4)
Te12—O32B^i	1.805 (9)	Ca13—O82^vi	2.534 (3)
Te12—O22^i	1.827 (4)	Ca13—O53^xv	2.622 (4)
Te12—O12^v	1.852 (4)	Ca13—O22^xiii	3.013 (5)
Te12—O32A^i	1.915 (6)	Ca13—Te32^xiii	3.3063 (10)
Te12—Ca32^i	3.5714 (10)	Ca13—Te23^xv	3.3854 (10)
Te12—Ca13^vi	3.6006 (10)	Ca13—Te32^i	3.5525 (10)
Te12—Ca33	3.6971 (10)	Ca13—Ca33	3.5894 (14)
Te12—Ca23^vii	3.7397 (11)	Ca21—O91^xvii	2.315 (3)
Te12—Ca22^iv	3.8130 (10)	Ca21—O51^xvii	2.332 (4)
Te13—O33	1.859 (3)	Ca21—O62^viii	2.347 (4)
Te13—O23	1.882 (3)	Ca21—O21^ix	2.479 (3)
Te13—O13	1.888 (3)	Ca21—O13	2.525 (3)
Te13—Ca31^viii	3.6369 (10)	Ca21—O61	2.541 (4)
Te13—Ca21	3.6771 (10)	Ca21—O51	2.621 (4)
Te13—Ca22^viii	3.7197 (10)	Ca21—Ca22^viii	3.7186 (13)
Te13—Ca31^ix	3.7462 (10)	Ca21—Ca31^ix	3.7566 (13)
Te21—O41	1.835 (3)	Ca21—Te11^xviii	3.8030 (10)
Te21—O51	1.852 (4)	Ca22—O61^viii	2.346 (4)
Te21—O61	1.857 (3)	Ca22—O53^viii	2.347 (4)
Te21—Ca21	3.4455 (10)	Ca22—O22^ix	2.357 (4)
Te22—O62	1.837 (3)	Ca22—O62	2.398 (4)
Te22—O52	1.839 (4)	Ca22—O11^ix	2.455 (3)
Te22—O42	1.853 (3)	Ca22—O33^viii	2.507 (3)
Te22—Ca22	3.4453 (11)	Ca22—O52	2.821 (4)
Te23—O63	1.825 (4)	Ca22—Ca23^viii	3.6776 (13)
Te23—O53	1.843 (4)	Ca22—Te23^viii	3.6824 (10)
Te23—O43	1.858 (3)	Ca22—Ca21^viii	3.7186 (13)
Te23—Ca13^x	3.3853 (10)	Ca22—Te13^viii	3.7197 (10)
Te23—Ca23^xi	3.4267 (10)	Ca23—O52^viii	2.330 (4)
Te23—Ca22^viii	3.6823 (10)	Ca23—O33	2.336 (3)
Te31—O81	1.853 (3)	Ca23—O63	2.340 (4)
Te31—O91^i	1.859 (3)	Ca23—O92^xvii	2.356 (3)
Te31—O71^i	1.862 (3)	Ca23—O12^xix	2.405 (4)
Te31—Ca11^i	3.3480 (10)	Ca23—O63^xi	2.436 (4)
Te31—Ca12	3.3684 (10)	Ca23—O43^xi	2.659 (4)
Te31—Ca11^ii	3.3765 (10)	Ca23—Te23^xi	3.4267 (10)
Te31—Ca31^i	3.8002 (10)	Ca23—Te32^viii	3.5944 (10)
Te32—O82^xii	1.859 (3)	Ca23—Ca22^viii	3.6777 (13)
Te32—O92^i	1.889 (3)	Ca23—Ca33^xx	3.7326 (14)
Te32—O72	1.896 (3)	Ca23—Ca13^xxi	3.7363 (13)
Te32—Ca12	3.2230 (10)	Ca31—O93^ii	2.313 (3)
Te32—Ca13^xiii	3.3063 (10)	Ca31—O71	2.319 (3)
Te32—Ca13^xii	3.5525 (10)	Ca31—O21	2.391 (3)
Te32—Ca23^viii	3.5944 (10)	Ca31—O93	2.444 (3)
Te32—Ca32	3.8237 (9)	Ca31—O13^iii	2.514 (3)
Te33—O83	1.848 (3)	Ca31—O23^viii	2.599 (3)
Te33—O73	1.851 (3)	Ca31—O83	2.844 (4)
Te33—O93	1.855 (3)	Ca31—Te13^viii	3.6368 (10)
Te33—Ca31	3.5376 (10)	Ca31—Ca12^ii	3.7238 (13)
Te33—Ca12^ii	3.5500 (10)	Ca31—Ca31^ii	3.7286 (18)
Te33—Ca13^x	3.7277 (10)	Ca31—Te13^iii	3.7462 (10)
Te33—Ca11	3.7708 (10)	Ca32—O32B^xiii	2.257 (10)
Ca11—O41	2.358 (4)	Ca32—O32A^xiii	2.257 (6)
Ca11—O83	2.360 (3)	Ca32—O72	2.300 (3)
Ca11—O71	2.441 (3)	Ca32—O81	2.326 (3)
Ca11—O11^ii	2.490 (3)	Ca32—O22	2.435 (4)
Ca11—O71^xiv	2.500 (3)	Ca32—O31^i	2.451 (3)
Ca11—O81^ii	2.558 (4)	Ca32—O32A	2.606 (7)
Ca11—O21^xiv	2.620 (4)	Ca32—O11	2.610 (3)
Ca11—O91	2.723 (3)	Ca32—Te12^xii	3.5713 (10)
Ca11—Te31^xii	3.3479 (10)	Ca32—Ca11^ii	3.8127 (13)
Ca11—Te31^ii	3.3764 (10)	Ca33—O82	2.302 (3)
Ca11—Te11^ii	3.4012 (9)	Ca33—O31^xiii	2.313 (4)
Ca12—O83^ii	2.338 (3)	Ca33—O23^vii	2.332 (3)
Ca12—O42	2.340 (4)	Ca33—O73^xv	2.336 (3)
Ca12—O13^viii	2.408 (3)	Ca33—O12^v	2.421 (4)
Ca12—O72	2.479 (3)	Ca33—O92^xvi	2.714 (3)
Ca12—O81	2.485 (3)	Ca33—O32B^i	2.806 (12)
Ca12—O92^i	2.523 (3)	Ca33—Ca23^vii	3.7326 (14)
Ca12—O91^i	2.724 (3)	Ca33—Ca13^vi	3.7604 (13)
Ca12—O73^ii	3.106 (4)	Ca33—Ca12^xiii	4.0160 (14)
O31^i—Te11—O11	93.37 (14)	O93—Ca31—O13^iii	89.55 (11)
O31^i—Te11—O21^i	101.34 (15)	O93^ii—Ca31—O23^viii	81.66 (11)
O11—Te11—O21^i	93.87 (14)	O71—Ca31—O23^viii	79.79 (11)
O32B^i—Te12—O22^i	112.9 (4)	O21—Ca31—O23^viii	105.32 (11)
O32B^i—Te12—O12^v	80.5 (4)	O93—Ca31—O23^viii	80.69 (11)
O22^i—Te12—O12^v	95.8 (2)	O13^iii—Ca31—O23^viii	157.42 (11)
O32B^i—Te12—O32A^i	35.3 (4)	O93^ii—Ca31—O83	129.35 (11)
O22^i—Te12—O32A^i	84.1 (2)	O71—Ca31—O83	68.47 (10)
O12^v—Te12—O32A^i	103.4 (2)	O21—Ca31—O83	123.70 (11)
O33—Te13—O23	101.21 (14)	O93—Ca31—O83	60.52 (10)
O33—Te13—O13	98.61 (14)	O13^iii—Ca31—O83	77.33 (10)
O23—Te13—O13	99.31 (14)	O23^viii—Ca31—O83	114.23 (10)
O41—Te21—O51	103.04 (17)	O32B^xiii—Ca32—O32A^xiii	29.1 (3)
O41—Te21—O61	104.71 (16)	O32B^xiii—Ca32—O72	104.3 (3)
O51—Te21—O61	92.45 (17)	O32A^xiii—Ca32—O72	86.78 (19)
O62—Te22—O52	94.86 (17)	O32B^xiii—Ca32—O81	80.2 (3)
O62—Te22—O42	101.87 (16)	O32A^xiii—Ca32—O81	99.18 (19)
O52—Te22—O42	104.96 (17)	O72—Ca32—O81	78.52 (12)
O63—Te23—O53	103.4 (2)	O32B^xiii—Ca32—O22	144.3 (3)
O63—Te23—O43	93.43 (17)	O32A^xiii—Ca32—O22	120.7 (2)
O53—Te23—O43	94.51 (17)	O72—Ca32—O22	84.28 (15)
O81—Te31—O91^i	94.10 (15)	O81—Ca32—O22	135.40 (16)
O81—Te31—O71^i	92.66 (14)	O32B^xiii—Ca32—O31^i	69.2 (3)
O91^i—Te31—O71^i	93.87 (14)	O32A^xiii—Ca32—O31^i	93.0 (2)
O82^xii—Te32—O92^i	98.08 (14)	O72—Ca32—O31^i	162.02 (12)
O82^xii—Te32—O72	92.71 (13)	O81—Ca32—O31^i	83.79 (12)
O92^i—Te32—O72	89.01 (14)	O22—Ca32—O31^i	110.98 (15)
O83—Te33—O73	95.97 (16)	O32B^xiii—Ca32—O32A	86.4 (4)
O83—Te33—O93	93.04 (16)	O32A^xiii—Ca32—O32A	61.3 (3)
O73—Te33—O93	101.90 (15)	O72—Ca32—O32A	84.76 (17)
O41—Ca11—O83	77.80 (12)	O81—Ca32—O32A	155.16 (17)
O41—Ca11—O71	77.92 (12)	O22—Ca32—O32A	59.53 (16)
O83—Ca11—O71	75.39 (12)	O31^i—Ca32—O32A	110.86 (17)
O41—Ca11—O11^ii	87.32 (12)	O32B^xiii—Ca32—O11	131.6 (3)
O83—Ca11—O11^ii	94.99 (12)	O32A^xiii—Ca32—O11	157.65 (19)
O71—Ca11—O11^ii	163.74 (11)	O72—Ca32—O11	114.92 (11)
O41—Ca11—O71^xiv	149.42 (12)	O81—Ca32—O11	81.06 (11)
O83—Ca11—O71^xiv	112.98 (11)	O22—Ca32—O11	69.51 (12)
O71—Ca11—O71^xiv	77.57 (12)	O31^i—Ca32—O11	64.77 (11)
O11^ii—Ca11—O71^xiv	118.56 (11)	O32A—Ca32—O11	122.99 (15)
O41—Ca11—O81^ii	142.30 (13)	O82—Ca33—O31^xiii	86.71 (12)
O83—Ca11—O81^ii	68.69 (11)	O82—Ca33—O23^vii	173.67 (12)
O71—Ca11—O81^ii	108.58 (11)	O31^xiii—Ca33—O23^vii	95.14 (12)
O11^ii—Ca11—O81^ii	79.11 (11)	O82—Ca33—O73^xv	82.87 (12)
O71^xiv—Ca11—O81^ii	64.19 (10)	O31^xiii—Ca33—O73^xv	93.72 (13)
O41—Ca11—O21^xiv	106.98 (12)	O23^vii—Ca33—O73^xv	90.96 (12)
O83—Ca11—O21^xiv	158.48 (12)	O82—Ca33—O12^v	79.97 (12)
O71—Ca11—O21^xiv	125.99 (10)	O31^xiii—Ca33—O12^v	114.43 (14)
O11^ii—Ca11—O21^xiv	64.79 (10)	O23^vii—Ca33—O12^v	104.64 (12)
O71^xiv—Ca11—O21^xiv	73.88 (10)	O73^xv—Ca33—O12^v	145.81 (15)
O81^ii—Ca11—O21^xiv	98.73 (11)	O82—Ca33—O92^xvi	82.90 (11)
O41—Ca11—O91	75.01 (12)	O31^xiii—Ca33—O92^xvi	168.03 (12)
O83—Ca11—O91	134.10 (12)	O23^vii—Ca33—O92^xvi	94.58 (11)
O71—Ca11—O91	63.25 (10)	O73^xv—Ca33—O92^xvi	79.15 (12)
O11^ii—Ca11—O91	119.62 (10)	O12^v—Ca33—O92^xvi	69.58 (13)
O71^xiv—Ca11—O91	77.77 (10)	O82—Ca33—O32B^i	86.2 (3)
O81^ii—Ca11—O91	141.86 (11)	O31^xiii—Ca33—O32B^i	62.2 (2)
O21^xiv—Ca11—O91	66.44 (10)	O23^vii—Ca33—O32B^i	100.1 (3)
O83^ii—Ca12—O42	148.33 (13)	O73^xv—Ca33—O32B^i	154.1 (2)
O83^ii—Ca12—O13^viii	90.04 (12)	O12^v—Ca33—O32B^i	53.1 (2)
O42—Ca12—O13^viii	106.51 (12)	O92^xvi—Ca33—O32B^i	122.7 (2)
O83^ii—Ca12—O72	91.38 (12)	Te11—O11—Ca22^iii	121.08 (15)
O42—Ca12—O72	82.90 (12)	Te11—O11—Ca11^ii	101.52 (13)
O13^viii—Ca12—O72	158.43 (11)	Ca22^iii—O11—Ca11^ii	129.18 (14)
O83^ii—Ca12—O81	70.31 (12)	Te11—O11—Ca32	96.90 (13)
O42—Ca12—O81	78.31 (12)	Ca22^iii—O11—Ca32	103.64 (12)
O13^viii—Ca12—O81	128.08 (11)	Ca11^ii—O11—Ca32	96.76 (11)
O72—Ca12—O81	72.28 (10)	Te12^xxii—O12—Ca23^xxiii	122.36 (19)
O83^ii—Ca12—O92^i	127.56 (12)	Te12^xxii—O12—Ca33^xxii	119.2 (2)
O42—Ca12—O92^i	77.45 (12)	Ca23^xxiii—O12—Ca33^xxii	101.31 (13)
O13^viii—Ca12—O92^i	98.46 (10)	Te12^xxii—O12—Ca13^xvi	110.97 (16)
O72—Ca12—O92^i	64.05 (10)	Ca23^xxiii—O12—Ca13^xvi	99.34 (17)
O81—Ca12—O92^i	131.96 (11)	Ca33^xxii—O12—Ca13^xvi	99.78 (13)
O83^ii—Ca12—O91^i	84.71 (12)	Te13—O13—Ca12^viii	126.56 (15)
O42—Ca12—O91^i	77.11 (12)	Te13—O13—Ca31^ix	115.92 (14)
O13^viii—Ca12—O91^i	68.16 (10)	Ca12^viii—O13—Ca31^ix	98.31 (11)
O72—Ca12—O91^i	133.39 (11)	Te13—O13—Ca21	112.05 (14)
O81—Ca12—O91^i	62.68 (10)	Ca12^viii—O13—Ca21	102.72 (12)
O92^i—Ca12—O91^i	146.15 (11)	Ca31^ix—O13—Ca21	96.41 (11)
O83^ii—Ca12—O73^ii	58.64 (10)	Te11^xii—O21—Ca31	132.74 (17)
O42—Ca12—O73^ii	142.95 (12)	Te11^xii—O21—Ca21^iii	121.03 (16)
O13^viii—Ca12—O73^ii	94.09 (10)	Ca31—O21—Ca21^iii	100.95 (12)
O72—Ca12—O73^ii	68.56 (10)	Te11^xii—O21—Ca11^xiv	96.91 (13)
O81—Ca12—O73^ii	112.73 (10)	Ca31—O21—Ca11^xiv	97.88 (12)
O92^i—Ca12—O73^ii	69.14 (10)	Ca21^iii—O21—Ca11^xiv	97.82 (12)
O91^i—Ca12—O73^ii	139.85 (10)	Te12^xii—O22—Ca22^iii	131.0 (2)
O72^xiii—Ca13—O43^xv	173.60 (12)	Te12^xii—O22—Ca32	113.1 (2)
O72^xiii—Ca13—O73^xv	81.76 (12)	Ca22^iii—O22—Ca32	112.39 (15)
O43^xv—Ca13—O73^xv	93.09 (14)	Te12^xii—O22—Ca13^xiii	92.87 (17)
O72^xiii—Ca13—O82	112.07 (11)	Ca22^iii—O22—Ca13^xiii	103.2 (2)
O43^xv—Ca13—O82	70.18 (11)	Ca32—O22—Ca13^xiii	91.72 (14)
O73^xv—Ca13—O82	77.38 (11)	Te13—O23—Ca33^xx	131.55 (17)
O72^xiii—Ca13—O12^xvi	100.14 (13)	Te13—O23—Ca31^viii	107.42 (14)
O43^xv—Ca13—O12^xvi	84.47 (14)	Ca33^xx—O23—Ca31^viii	116.34 (13)
O73^xv—Ca13—O12^xvi	172.25 (13)	Te11^xii—O31—Ca33^xiii	136.97 (18)
O82—Ca13—O12^xvi	108.53 (11)	Te11^xii—O31—Ca32^xii	102.90 (15)
O72^xiii—Ca13—O82^vi	66.42 (10)	Ca33^xiii—O31—Ca32^xii	119.95 (15)
O43^xv—Ca13—O82^vi	119.42 (11)	O32B—O32A—Te12^xii	67.0 (6)
O73^xv—Ca13—O82^vi	113.22 (12)	O32B—O32A—Ca32^xiii	75.4 (6)
O82—Ca13—O82^vi	64.68 (13)	Te12^xii—O32A—Ca32^xiii	137.9 (4)
O12^xvi—Ca13—O82^vi	74.27 (12)	O32B—O32A—Ca32	146.1 (7)
O72^xiii—Ca13—O53^xv	110.04 (11)	Te12^xii—O32A—Ca32	103.3 (2)
O43^xv—Ca13—O53^xv	64.78 (11)	Ca32^xiii—O32A—Ca32	118.7 (3)
O73^xv—Ca13—O53^xv	76.07 (12)	O32A—O32B—Te12^xii	77.6 (6)
O82—Ca13—O53^xv	125.50 (12)	O32A—O32B—Ca32^xiii	75.5 (6)
O12^xvi—Ca13—O53^xv	96.25 (13)	Te12^xii—O32B—Ca32^xiii	146.8 (6)
O82^vi—Ca13—O53^xv	168.58 (12)	O32A—O32B—Ca33^xii	143.5 (8)
O72^xiii—Ca13—O22^xiii	70.62 (11)	Te12^xii—O32B—Ca33^xii	104.5 (5)
O43^xv—Ca13—O22^xiii	108.63 (12)	Ca32^xiii—O32B—Ca33^xii	108.7 (4)
O73^xv—Ca13—O22^xiii	115.74 (11)	Te13—O33—Ca23	141.88 (17)
O82—Ca13—O22^xiii	166.82 (11)	Te13—O33—Ca22^viii	116.10 (14)
O12^xvi—Ca13—O22^xiii	58.53 (11)	Ca23—O33—Ca22^viii	98.77 (12)
O82^vi—Ca13—O22^xiii	106.70 (12)	Te21—O41—Ca11	137.4 (2)
O53^xv—Ca13—O22^xiii	62.29 (13)	Te22—O42—Ca12	133.30 (18)
O91^xvii—Ca21—O51^xvii	96.09 (13)	Te23—O43—Ca13^x	102.93 (15)
O91^xvii—Ca21—O62^viii	95.86 (12)	Te23—O43—Ca23^xi	97.09 (15)
O51^xvii—Ca21—O62^viii	81.75 (14)	Ca13^x—O43—Ca23^xi	94.03 (14)
O91^xvii—Ca21—O21^ix	75.21 (12)	Te21—O51—Ca21^xvii	133.64 (19)
O51^xvii—Ca21—O21^ix	104.66 (13)	Te21—O51—Ca21	99.30 (15)
O62^viii—Ca21—O21^ix	169.37 (12)	Ca21^xvii—O51—Ca21	109.58 (16)
O91^xvii—Ca21—O13	73.12 (11)	Te22—O52—Ca23^viii	136.7 (2)
O51^xvii—Ca21—O13	167.44 (13)	Te22—O52—Ca22	92.93 (15)
O62^viii—Ca21—O13	92.77 (12)	Ca23^viii—O52—Ca22	90.59 (15)
O21^ix—Ca21—O13	79.22 (11)	Te23—O53—Ca22^viii	122.57 (18)
O91^xvii—Ca21—O61	148.95 (12)	Te23—O53—Ca13^x	97.07 (15)
O51^xvii—Ca21—O61	112.50 (12)	Ca22^viii—O53—Ca13^x	116.49 (18)
O62^viii—Ca21—O61	77.36 (12)	Te21—O61—Ca22^viii	137.84 (18)
O21^ix—Ca21—O61	107.23 (12)	Te21—O61—Ca21	102.03 (14)
O13—Ca21—O61	76.95 (11)	Ca22^viii—O61—Ca21	99.01 (13)
O91^xvii—Ca21—O51	143.46 (12)	Te22—O62—Ca21^viii	137.11 (18)
O51^xvii—Ca21—O51	70.42 (16)	Te22—O62—Ca22	108.12 (15)
O62^viii—Ca21—O51	114.61 (12)	Ca21^viii—O62—Ca22	103.18 (14)
O21^ix—Ca21—O51	75.81 (12)	Te23—O63—Ca23	136.16 (19)
O13—Ca21—O51	122.09 (12)	Te23—O63—Ca23^xi	106.15 (16)
O61—Ca21—O51	62.49 (11)	Ca23—O63—Ca23^xi	111.78 (17)
O61^viii—Ca22—O53^viii	97.89 (15)	Te31^xii—O71—Ca31	130.38 (16)
O61^viii—Ca22—O22^ix	158.75 (14)	Te31^xii—O71—Ca11	101.29 (13)
O53^viii—Ca22—O22^ix	77.16 (17)	Ca31—O71—Ca11	115.00 (13)
O61^viii—Ca22—O62	80.26 (13)	Te31^xii—O71—Ca11^xiv	100.41 (13)
O53^viii—Ca22—O62	173.40 (13)	Ca31—O71—Ca11^xiv	103.30 (12)
O22^ix—Ca22—O62	106.83 (17)	Ca11—O71—Ca11^xiv	102.43 (12)
O61^viii—Ca22—O11^ix	88.69 (12)	Te32—O72—Ca32	131.12 (17)
O53^viii—Ca22—O11^ix	107.20 (12)	Te32—O72—Ca13^xiii	99.13 (13)
O22^ix—Ca22—O11^ix	73.47 (13)	Ca32—O72—Ca13^xiii	112.54 (13)
O62—Ca22—O11^ix	79.16 (12)	Te32—O72—Ca12	93.96 (12)
O61^viii—Ca22—O33^viii	74.36 (11)	Ca32—O72—Ca12	104.85 (12)
O53^viii—Ca22—O33^viii	83.12 (12)	Ca13^xiii—O72—Ca12	114.27 (13)
O22^ix—Ca22—O33^viii	124.63 (13)	Te33—O73—Ca33^x	142.76 (18)
O62—Ca22—O33^viii	90.28 (12)	Te33—O73—Ca13^x	119.68 (16)
O11^ix—Ca22—O33^viii	161.41 (11)	Ca33^x—O73—Ca13^x	97.26 (12)
O61^viii—Ca22—O52	128.13 (12)	Te33—O73—Ca12^ii	87.65 (13)
O53^viii—Ca22—O52	115.62 (13)	Ca33^x—O73—Ca12^ii	94.05 (12)
O22^ix—Ca22—O52	71.33 (14)	Ca13^x—O73—Ca12^ii	95.04 (12)
O62—Ca22—O52	61.86 (11)	Te31—O81—Ca32	142.54 (19)
O11^ix—Ca22—O52	114.95 (12)	Te31—O81—Ca12	100.87 (14)
O33^viii—Ca22—O52	71.96 (11)	Ca32—O81—Ca12	103.89 (12)
O52^viii—Ca23—O33	84.60 (13)	Te31—O81—Ca11^ii	98.65 (13)
O52^viii—Ca23—O63	110.69 (16)	Ca32—O81—Ca11^ii	102.56 (13)
O33—Ca23—O63	75.38 (12)	Ca12—O81—Ca11^ii	103.06 (13)
O52^viii—Ca23—O92^xvii	92.60 (13)	Te32^i—O82—Ca33	136.16 (17)
O33—Ca23—O92^xvii	88.79 (12)	Te32^i—O82—Ca13	109.74 (14)
O63—Ca23—O92^xvii	149.98 (15)	Ca33—O82—Ca13	97.69 (11)
O52^viii—Ca23—O12^xix	166.96 (15)	Te32^i—O82—Ca13^vi	96.43 (12)
O33—Ca23—O12^xix	101.63 (14)	Ca33—O82—Ca13^vi	101.99 (12)
O63—Ca23—O12^xix	82.10 (15)	Ca13—O82—Ca13^vi	115.31 (13)
O92^xvii—Ca23—O12^xix	76.24 (12)	Te33—O83—Ca12^ii	115.50 (15)
O52^viii—Ca23—O63^xi	88.21 (15)	Te33—O83—Ca11	126.85 (17)
O33—Ca23—O63^xi	137.45 (12)	Ca12^ii—O83—Ca11	114.36 (14)
O63—Ca23—O63^xi	68.22 (17)	Te33—O83—Ca31	95.52 (14)
O92^xvii—Ca23—O63^xi	133.48 (12)	Ca12^ii—O83—Ca31	91.35 (12)
O12^xix—Ca23—O63^xi	94.58 (15)	Ca11—O83—Ca31	100.58 (13)
O52^viii—Ca23—O43^xi	88.15 (14)	Te31^xii—O91—Ca21^xvii	143.38 (19)
O33—Ca23—O43^xi	157.45 (12)	Te31^xii—O91—Ca11	91.91 (12)
O63—Ca23—O43^xi	127.07 (12)	Ca21^xvii—O91—Ca11	99.11 (12)
O92^xvii—Ca23—O43^xi	70.21 (11)	Te31^xii—O91—Ca12^xii	92.65 (13)
O12^xix—Ca23—O43^xi	81.78 (13)	Ca21^xvii—O91—Ca12^xii	99.42 (12)
O63^xi—Ca23—O43^xi	63.33 (11)	Ca11—O91—Ca12^xii	141.95 (14)
O93^ii—Ca31—O71	158.85 (12)	Te32^xii—O92—Ca23^xvii	115.29 (16)
O93^ii—Ca31—O21	93.64 (12)	Te32^xii—O92—Ca12^xii	92.73 (12)
O71—Ca31—O21	81.60 (12)	Ca23^xvii—O92—Ca12^xii	124.49 (14)
O93^ii—Ca31—O93	76.82 (13)	Te32^xii—O92—Ca33^xvi	132.23 (15)
O71—Ca31—O93	109.87 (12)	Ca23^xvii—O92—Ca33^xvi	94.58 (11)
O21—Ca31—O93	168.05 (12)	Ca12^xii—O92—Ca33^xvi	100.09 (12)
O93^ii—Ca31—O13^iii	76.29 (11)	Te33—O93—Ca31^ii	140.68 (17)
O71—Ca31—O13^iii	122.76 (11)	Te33—O93—Ca31	109.98 (15)
O21—Ca31—O13^iii	81.11 (11)	Ca31^ii—O93—Ca31	103.18 (13)

Symmetry codes: (i) x, y+1, z; (ii) −x, −y, −z; (iii) x, y, z−1; (iv) x, y+1, z−1; (v) x, y+2, z; (vi) −x+1, −y, −z; (vii) x+1, y−1, z−1; (viii) −x, −y, −z+1; (ix) x, y, z+1; (x) x−1, y+1, z; (xi) −x−1, −y+2, −z+1; (xii) x, y−1, z; (xiii) −x+1, −y−1, −z; (xiv) −x, −y−1, −z; (xv) x+1, y−1, z; (xvi) −x+1, −y−2, −z; (xvii) −x, −y−1, −z+1; (xviii) x, y−1, z+1; (xix) x−1, y+3, z+1; (xx) x−1, y+1, z+1; (xxi) −x, −y+1, −z+1; (xxii) x, y−2, z; (xxiii) x+1, y−3, z−1.

(bprime-CaTeO3-200) calcium(II) tellurium(IV) oxide - beta prime

Crystal data

CaO3Te	Z = 18
Mr = 215.68	F(000) = 1728
Triclinic, P1	Dx = 4.366 Mg m^−3
a = 25.5990 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.3871 (2) Å	Cell parameters from 17367 reflections
c = 11.2384 (3) Å	θ = 2.1–36.2°
α = 108.620 (1)°	µ = 10.42 mm^−1
β = 112.398 (2)°	T = 200 K
γ = 32.307 (2)°	Fragment, colourless
V = 1476.60 (6) Å^3	0.12 × 0.08 × 0.03 mm

Data collection

Nonius Kappa-CCD diffractometer	12498 independent reflections
Radiation source: fine-focus sealed tube	9708 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.041
ω–scans	θmax = 36.2°, θmin = 2.1°
Absorption correction: multi-scan HKL-SCALEPACK (Otwinowsky & Minor, 2003)	h = −41→40
Tmin = 0.368, Tmax = 0.745	k = −16→17
17367 measured reflections	l = −18→17

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	w = 1/[σ^2(Fo^2) + (0.0353P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.086	(Δ/σ)max = 0.003
S = 1.01	Δρmax = 2.96 e Å^−3
12498 reflections	Δρmin = −2.40 e Å^−3
407 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00066 (4)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Te11	0.21366 (2)	0.18711 (5)	−0.23828 (3)	0.00770 (6)
Te12	0.54787 (2)	0.18894 (5)	−0.27507 (3)	0.00665 (6)
Te13	−0.14168 (2)	0.23824 (5)	0.73139 (3)	0.00636 (6)
Te21	0.02903 (2)	−0.27990 (6)	0.48255 (3)	0.00954 (6)
Te22	0.35367 (2)	−0.18971 (6)	0.47748 (3)	0.00988 (6)
Te23	−0.30743 (2)	0.70895 (5)	0.44460 (3)	0.00778 (6)
Te31	0.16591 (2)	0.29312 (5)	0.18864 (3)	0.00707 (6)
Te32	0.48424 (2)	−0.71540 (5)	0.16415 (3)	0.00642 (6)
Te33	−0.13538 (2)	0.20468 (5)	0.17876 (3)	0.00705 (6)
Ca11	−0.08191 (7)	−0.27243 (16)	0.11981 (9)	0.00873 (17)
Ca12	0.24491 (7)	−0.18945 (16)	0.14145 (9)	0.00906 (17)
Ca13	0.59105 (7)	−0.24742 (16)	0.13900 (9)	0.00785 (17)
Ca21	−0.07686 (7)	−0.24963 (16)	0.62739 (9)	0.00844 (17)
Ca22	0.26468 (7)	−0.27132 (16)	0.58561 (9)	0.00801 (17)
Ca23	−0.43729 (7)	0.78212 (16)	0.61323 (9)	0.00790 (17)
Ca31	0.02681 (7)	−0.24072 (16)	−0.03523 (9)	0.00858 (17)
Ca32	0.36616 (7)	−0.25500 (16)	−0.03372 (9)	0.00715 (16)
Ca33	0.67459 (7)	−0.25628 (16)	−0.05540 (9)	0.00716 (16)
O11	0.2300 (2)	−0.0248 (6)	−0.2307 (3)	0.0109 (7)
O12	0.5409 (2)	0.0468 (6)	−0.2255 (3)	0.0094 (6)
O13	−0.1204 (2)	0.0438 (6)	0.7920 (3)	0.0086 (6)
O21	0.0854 (2)	0.4648 (6)	−0.2026 (3)	0.0095 (6)
O22	0.4353 (2)	0.3993 (6)	−0.4083 (3)	0.0106 (6)
O23	−0.1783 (2)	0.4402 (6)	0.8753 (3)	0.0102 (6)
O31	0.2932 (3)	0.0980 (6)	−0.0744 (3)	0.0126 (7)
O32	0.5001 (2)	0.4094 (6)	−0.1385 (3)	0.0106 (6)
O33	−0.2671 (2)	0.4350 (6)	0.6244 (3)	0.0104 (7)
O41	0.0006 (3)	−0.2719 (7)	0.3051 (3)	0.0155 (7)
O42	0.3695 (3)	−0.3273 (7)	0.3165 (4)	0.0273 (10)
O43	−0.4006 (3)	0.9474 (6)	0.3194 (3)	0.0127 (7)
O51	0.0606 (3)	−0.5053 (6)	0.5151 (4)	0.0159 (7)
O52	0.2448 (2)	−0.0606 (6)	0.4904 (3)	0.0123 (7)
O53	−0.2995 (2)	0.5147 (6)	0.3283 (3)	0.0117 (7)
O61	−0.0973 (2)	−0.0267 (6)	0.5168 (3)	0.0138 (7)
O62	0.2876 (3)	0.0867 (7)	0.4327 (4)	0.0202 (8)
O63	−0.4070 (2)	0.8891 (6)	0.5259 (3)	0.0095 (6)
O71	0.0572 (2)	0.5185 (6)	0.0543 (3)	0.0088 (6)
O72	0.3851 (2)	−0.4856 (6)	0.0283 (3)	0.0090 (6)
O73	−0.2538 (2)	0.5060 (6)	0.1029 (4)	0.0152 (7)
O81	0.2400 (3)	0.0290 (6)	0.0761 (3)	0.0117 (7)
O82	0.5455 (2)	−0.9699 (6)	0.0498 (3)	0.0092 (6)
O83	−0.1402 (3)	0.0394 (6)	0.0625 (3)	0.0155 (7)
O91	0.1143 (2)	0.2486 (6)	0.2145 (3)	0.0110 (7)
O92	0.3948 (2)	−0.6556 (6)	0.1835 (3)	0.0098 (6)
O93	−0.0454 (2)	0.0921 (6)	0.1095 (3)	0.0115 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te11	0.00766 (13)	0.00766 (13)	0.00741 (14)	−0.00606 (12)	0.00282 (11)	−0.00049 (10)
Te12	0.00648 (12)	0.00720 (12)	0.00557 (13)	−0.00543 (11)	0.00219 (10)	−0.00060 (10)
Te13	0.00626 (12)	0.00627 (12)	0.00554 (13)	−0.00490 (11)	0.00190 (10)	−0.00025 (10)
Te21	0.00953 (13)	0.01210 (13)	0.00707 (14)	−0.00902 (12)	0.00285 (11)	−0.00166 (11)
Te22	0.01008 (13)	0.01199 (14)	0.00788 (14)	−0.00929 (13)	0.00213 (11)	−0.00085 (11)
Te23	0.00663 (12)	0.00728 (12)	0.00720 (14)	−0.00526 (11)	0.00185 (10)	0.00014 (10)
Te31	0.00738 (12)	0.00760 (12)	0.00668 (13)	−0.00611 (12)	0.00222 (10)	−0.00016 (10)
Te32	0.00648 (12)	0.00656 (12)	0.00610 (13)	−0.00527 (11)	0.00205 (10)	−0.00043 (10)
Te33	0.00658 (12)	0.00682 (12)	0.00595 (13)	−0.00516 (12)	0.00161 (10)	0.00000 (10)
Ca11	0.0101 (4)	0.0088 (4)	0.0093 (4)	−0.0079 (4)	0.0047 (3)	−0.0020 (3)
Ca12	0.0077 (4)	0.0085 (4)	0.0099 (4)	−0.0064 (4)	0.0024 (3)	0.0000 (3)
Ca13	0.0074 (4)	0.0077 (4)	0.0074 (4)	−0.0059 (4)	0.0027 (3)	−0.0004 (3)
Ca21	0.0084 (4)	0.0074 (4)	0.0074 (4)	−0.0059 (4)	0.0033 (3)	−0.0007 (3)
Ca22	0.0087 (4)	0.0071 (4)	0.0073 (4)	−0.0063 (4)	0.0016 (3)	0.0005 (3)
Ca23	0.0077 (4)	0.0091 (4)	0.0055 (4)	−0.0067 (4)	0.0019 (3)	−0.0005 (3)
Ca31	0.0099 (4)	0.0083 (4)	0.0072 (4)	−0.0076 (4)	0.0010 (3)	0.0003 (3)
Ca32	0.0068 (4)	0.0063 (4)	0.0066 (4)	−0.0050 (4)	0.0026 (3)	−0.0008 (3)
Ca33	0.0063 (4)	0.0068 (4)	0.0071 (4)	−0.0050 (3)	0.0021 (3)	0.0001 (3)
O11	0.0137 (16)	0.0120 (15)	0.0098 (16)	−0.0109 (15)	0.0038 (13)	−0.0004 (13)
O12	0.0104 (15)	0.0096 (15)	0.0095 (16)	−0.0081 (14)	0.0032 (13)	0.0003 (12)
O13	0.0079 (14)	0.0094 (15)	0.0095 (16)	−0.0072 (14)	0.0000 (12)	0.0024 (12)
O21	0.0050 (14)	0.0063 (14)	0.0108 (16)	−0.0031 (13)	0.0046 (12)	−0.0008 (12)
O22	0.0087 (15)	0.0087 (15)	0.0084 (16)	−0.0066 (14)	−0.0003 (12)	0.0009 (12)
O23	0.0083 (15)	0.0093 (15)	0.0090 (16)	−0.0067 (14)	0.0018 (13)	−0.0004 (12)
O31	0.0145 (16)	0.0137 (16)	0.0097 (16)	−0.0124 (15)	−0.0008 (13)	0.0008 (13)
O32	0.0096 (15)	0.0099 (15)	0.0107 (17)	−0.0078 (14)	0.0067 (13)	−0.0054 (13)
O33	0.0051 (14)	0.0090 (15)	0.0073 (15)	−0.0039 (13)	0.0019 (12)	0.0003 (12)
O41	0.0196 (18)	0.0204 (18)	0.0053 (16)	−0.0162 (17)	0.0024 (14)	0.0009 (14)
O42	0.0126 (18)	0.023 (2)	0.015 (2)	−0.0110 (18)	0.0065 (15)	−0.0123 (16)
O43	0.0166 (17)	0.0107 (15)	0.0057 (15)	−0.0105 (15)	−0.0005 (13)	0.0033 (12)
O51	0.0168 (17)	0.0118 (16)	0.0163 (18)	−0.0107 (16)	0.0048 (15)	0.0012 (14)
O52	0.0073 (15)	0.0114 (15)	0.0169 (18)	−0.0069 (14)	−0.0001 (13)	0.0062 (13)
O53	0.0117 (16)	0.0097 (15)	0.0105 (16)	−0.0083 (14)	0.0024 (13)	0.0001 (13)
O61	0.0088 (15)	0.0098 (16)	0.0144 (18)	−0.0060 (14)	0.0059 (14)	−0.0028 (13)
O62	0.026 (2)	0.028 (2)	0.021 (2)	−0.0242 (19)	−0.0013 (17)	0.0084 (17)
O63	0.0092 (15)	0.0080 (14)	0.0114 (16)	−0.0064 (14)	0.0055 (13)	−0.0007 (12)
O71	0.0095 (15)	0.0114 (15)	0.0058 (15)	−0.0087 (14)	0.0013 (12)	0.0002 (12)
O72	0.0103 (15)	0.0085 (14)	0.0069 (15)	−0.0072 (14)	0.0018 (12)	0.0013 (12)
O73	0.0089 (15)	0.0097 (15)	0.0190 (19)	−0.0048 (14)	0.0044 (14)	0.0056 (14)
O81	0.0132 (16)	0.0085 (15)	0.0146 (17)	−0.0084 (14)	0.0110 (14)	−0.0064 (13)
O82	0.0101 (15)	0.0072 (14)	0.0067 (15)	−0.0064 (14)	0.0043 (12)	−0.0026 (12)
O83	0.0170 (17)	0.0127 (16)	0.0133 (18)	−0.0128 (16)	−0.0050 (14)	0.0050 (14)
O91	0.0117 (15)	0.0123 (15)	0.0130 (17)	−0.0100 (14)	0.0056 (13)	−0.0009 (13)
O92	0.0091 (15)	0.0112 (15)	0.0115 (16)	−0.0083 (14)	0.0040 (13)	0.0002 (13)
O93	0.0067 (14)	0.0101 (15)	0.0160 (18)	−0.0058 (14)	0.0050 (13)	0.0009 (13)

Geometric parameters (Å, º)

Te11—O31	1.855 (3)	Ca12—O92	2.658 (3)
Te11—O21	1.875 (3)	Ca12—Te33^i	3.6787 (10)
Te11—O11	1.887 (3)	Ca12—Ca21^vii	3.7202 (13)
Te11—Ca32	3.3483 (9)	Ca13—O53^xvii	2.365 (3)
Te11—Ca11^i	3.3982 (10)	Ca13—O73^xvii	2.423 (4)
Te11—Ca22^ii	3.7060 (10)	Ca13—O82^xv	2.426 (3)
Te11—Ca33^iii	3.7893 (10)	Ca13—O82^xiv	2.439 (3)
Te12—O22	1.865 (3)	Ca13—O12^iii	2.452 (3)
Te12—O32	1.884 (3)	Ca13—O43^xvii	2.456 (4)
Te12—O12	1.888 (3)	Ca13—O72^xv	2.506 (3)
Te12—Ca32^iii	3.5453 (10)	Ca13—Te32^xv	3.2992 (10)
Te12—Ca23^iv	3.6930 (10)	Ca13—Te23^xvii	3.3100 (10)
Te12—Ca33	3.7192 (9)	Ca13—Te32^xiv	3.4849 (9)
Te12—Ca23^v	3.7200 (10)	Ca13—Ca33	3.5290 (13)
Te12—Ca22^vi	3.8325 (10)	Ca13—Ca33^iii	3.5535 (13)
Te13—O33	1.861 (3)	Ca21—O51^x	2.309 (4)
Te13—O23	1.887 (3)	Ca21—O91^vii	2.311 (3)
Te13—O13	1.891 (3)	Ca21—O52^vii	2.363 (3)
Te13—Ca31^vii	3.5676 (10)	Ca21—O13	2.486 (3)
Te13—Ca22^vii	3.6233 (10)	Ca21—O21^xviii	2.539 (3)
Te13—Ca21	3.6444 (10)	Ca21—O61	2.544 (4)
Te13—Ca31^viii	3.6975 (10)	Ca21—O51	2.544 (4)
Te13—Ca33^ix	3.7737 (10)	Ca21—Ca22^vii	3.6946 (13)
Te21—O51	1.842 (3)	Ca21—Ca12^vii	3.7202 (13)
Te21—O41	1.847 (3)	Ca21—Ca31^viii	3.7351 (13)
Te21—O61	1.857 (3)	Ca22—O53^vii	2.285 (3)
Te21—Ca21	3.4192 (10)	Ca22—O61^vii	2.316 (4)
Te21—Ca21^x	3.7533 (10)	Ca22—O52	2.321 (3)
Te22—O42	1.846 (4)	Ca22—O22^xviii	2.334 (3)
Te22—O62	1.850 (4)	Ca22—O11^viii	2.405 (4)
Te22—O52	1.859 (3)	Ca22—O33^vii	2.416 (3)
Te22—Ca22	3.6627 (10)	Ca22—Te23^vii	3.5868 (9)
Te22—Ca12	3.7408 (10)	Ca22—Ca23^vii	3.6045 (13)
Te23—O63	1.858 (3)	Ca22—Te13^vii	3.6233 (10)
Te23—O43	1.867 (3)	Ca22—Ca21^vii	3.6946 (13)
Te23—O53	1.909 (3)	Ca22—Te11^viii	3.7062 (10)
Te23—O62^xi	2.467 (4)	Ca23—O33	2.306 (3)
Te23—Ca13^xii	3.3100 (10)	Ca23—O63	2.352 (3)
Te23—Ca23^xiii	3.4108 (10)	Ca23—O63^xiii	2.376 (3)
Te23—Ca22^vii	3.5869 (9)	Ca23—O92^vii	2.395 (3)
Te31—O91	1.860 (3)	Ca23—O22^iv	2.453 (3)
Te31—O81	1.882 (3)	Ca23—O12^ix	2.480 (3)
Te31—O71	1.883 (3)	Ca23—O43^xiii	2.649 (4)
Te31—Ca11^xiv	3.3622 (10)	Ca23—Te23^xiii	3.4109 (10)
Te31—Ca11^i	3.3633 (10)	Ca23—Te32^vii	3.6043 (10)
Te31—Ca12	3.3884 (10)	Ca23—Ca22^vii	3.6045 (13)
Te31—Ca31^xiv	3.7766 (9)	Ca23—Ca33^ix	3.6222 (13)
Te32—O82	1.859 (3)	Ca23—Te12^iv	3.6930 (10)
Te32—O92	1.887 (3)	Ca31—O71^xvi	2.365 (3)
Te32—O72	1.898 (3)	Ca31—O93^i	2.382 (3)
Te32—Ca12	3.2507 (10)	Ca31—O21^xvi	2.422 (3)
Te32—Ca13^xv	3.2991 (10)	Ca31—O93	2.432 (4)
Te32—Ca13^xvi	3.4847 (9)	Ca31—O13^ii	2.443 (3)
Te32—Ca23^vii	3.6041 (10)	Ca31—O23^vii	2.459 (3)
Te32—Ca32	3.7664 (9)	Ca31—O83	2.909 (4)
Te33—O73	1.846 (3)	Ca31—Te13^vii	3.5677 (10)
Te33—O83	1.864 (4)	Ca31—Te13^ii	3.6976 (10)
Te33—O93	1.874 (3)	Ca31—Ca21^ii	3.7350 (13)
Te33—Ca31	3.5299 (10)	Ca31—Ca31^i	3.7703 (18)
Te33—Ca13^xii	3.6740 (10)	Ca32—O81	2.295 (3)
Te33—Ca12^i	3.6787 (10)	Ca32—O72	2.304 (3)
Te33—Ca11	3.7416 (10)	Ca32—O32^xvi	2.354 (3)
Ca11—O41	2.336 (4)	Ca32—O32^iii	2.385 (3)
Ca11—O83	2.358 (4)	Ca32—O31	2.446 (3)
Ca11—O71^i	2.404 (3)	Ca32—O11	2.486 (3)
Ca11—O71^xvi	2.417 (3)	Ca32—Te12^iii	3.5453 (10)
Ca11—O21^i	2.534 (3)	Ca32—Ca32^xv	3.6033 (18)
Ca11—O11^i	2.610 (3)	Ca32—Ca11^i	3.8120 (13)
Ca11—O81^i	2.662 (4)	Ca33—O82^xiv	2.298 (3)
Ca11—O91^xvi	2.860 (3)	Ca33—O73^xvii	2.300 (3)
Ca11—Te31^xvi	3.3623 (10)	Ca33—O23^v	2.308 (3)
Ca11—Te31^i	3.3633 (10)	Ca33—O31^iii	2.314 (3)
Ca11—Te11^i	3.3982 (10)	Ca33—O12	2.434 (3)
Ca12—O42	2.322 (4)	Ca33—O92^xv	2.454 (3)
Ca12—O83^i	2.325 (4)	Ca33—Ca13^iii	3.5536 (13)
Ca12—O13^vii	2.439 (3)	Ca33—Ca23^v	3.6222 (13)
Ca12—O81	2.493 (3)	Ca33—Te13^v	3.7737 (10)
Ca12—O72	2.505 (3)	Ca33—Te11^iii	3.7892 (10)
Ca12—O91	2.559 (3)
O31—Te11—O21	101.10 (15)	O71^xvi—Ca31—O93	108.78 (12)
O31—Te11—O11	91.79 (15)	O93^i—Ca31—O93	76.89 (13)
O21—Te11—O11	95.11 (14)	O21^xvi—Ca31—O93	172.26 (11)
O22—Te12—O32	99.74 (14)	O71^xvi—Ca31—O13^ii	119.53 (12)
O22—Te12—O12	104.20 (14)	O93^i—Ca31—O13^ii	74.44 (11)
O32—Te12—O12	97.19 (14)	O21^xvi—Ca31—O13^ii	82.84 (11)
O33—Te13—O23	100.83 (14)	O93—Ca31—O13^ii	90.27 (11)
O33—Te13—O13	96.73 (14)	O71^xvi—Ca31—O23^vii	84.78 (11)
O23—Te13—O13	99.45 (14)	O93^i—Ca31—O23^vii	81.74 (12)
O51—Te21—O41	103.59 (17)	O21^xvi—Ca31—O23^vii	105.73 (11)
O51—Te21—O61	92.03 (16)	O93—Ca31—O23^vii	79.26 (11)
O41—Te21—O61	102.23 (16)	O13^ii—Ca31—O23^vii	155.64 (11)
O63—Te23—O43	91.61 (15)	O71^xvi—Ca31—O83	66.81 (10)
O63—Te23—O53	102.89 (15)	O93^i—Ca31—O83	127.24 (11)
O43—Te23—O53	91.63 (15)	O21^xvi—Ca31—O83	119.88 (11)
O63—Te23—O62^xi	91.41 (14)	O93—Ca31—O83	61.18 (10)
O43—Te23—O62^xi	86.53 (14)	O13^ii—Ca31—O83	75.22 (10)
O53—Te23—O62^xi	165.63 (14)	O23^vii—Ca31—O83	117.02 (11)
O91—Te31—O81	90.99 (15)	O81—Ca32—O72	80.25 (12)
O91—Te31—O71	94.31 (14)	O81—Ca32—O32^xvi	170.20 (12)
O81—Te31—O71	93.45 (15)	O72—Ca32—O32^xvi	89.95 (12)
O82—Te32—O92	96.32 (15)	O81—Ca32—O32^iii	99.54 (12)
O82—Te32—O72	92.17 (14)	O72—Ca32—O32^iii	91.77 (12)
O92—Te32—O72	89.57 (14)	O32^xvi—Ca32—O32^iii	81.03 (12)
O73—Te33—O83	98.76 (16)	O81—Ca32—O31	80.58 (12)
O73—Te33—O93	99.65 (15)	O72—Ca32—O31	160.41 (12)
O83—Te33—O93	94.69 (16)	O32^xvi—Ca32—O31	109.17 (12)
O41—Ca11—O83	81.14 (12)	O32^iii—Ca32—O31	95.34 (12)
O41—Ca11—O71^i	143.89 (13)	O81—Ca32—O11	85.78 (12)
O83—Ca11—O71^i	115.78 (12)	O72—Ca32—O11	108.47 (12)
O41—Ca11—O71^xvi	76.40 (12)	O32^xvi—Ca32—O11	97.05 (12)
O83—Ca11—O71^xvi	75.95 (12)	O32^iii—Ca32—O11	159.70 (12)
O71^i—Ca11—O71^xvi	77.43 (12)	O31—Ca32—O11	66.02 (11)
O41—Ca11—O21^i	101.49 (12)	O82^xiv—Ca33—O73^xvii	80.62 (12)
O83—Ca11—O21^i	157.70 (12)	O82^xiv—Ca33—O23^v	169.64 (12)
O71^i—Ca11—O21^i	75.03 (11)	O73^xvii—Ca33—O23^v	92.94 (12)
O71^xvi—Ca11—O21^i	126.32 (11)	O82^xiv—Ca33—O31^iii	81.00 (12)
O41—Ca11—O11^i	89.53 (12)	O73^xvii—Ca33—O31^iii	95.26 (13)
O83—Ca11—O11^i	92.73 (12)	O23^v—Ca33—O31^iii	91.59 (12)
O71^i—Ca11—O11^i	119.28 (11)	O82^xiv—Ca33—O12	82.01 (11)
O71^xvi—Ca11—O11^i	163.03 (12)	O73^xvii—Ca33—O12	154.90 (13)
O21^i—Ca11—O11^i	65.30 (10)	O23^v—Ca33—O12	106.54 (12)
O41—Ca11—O81^i	148.77 (12)	O31^iii—Ca33—O12	99.77 (12)
O83—Ca11—O81^i	72.07 (11)	O82^xiv—Ca33—O92^xv	87.60 (12)
O71^i—Ca11—O81^i	65.28 (11)	O73^xvii—Ca33—O92^xv	86.68 (13)
O71^xvi—Ca11—O81^i	111.15 (11)	O23^v—Ca33—O92^xv	100.20 (12)
O21^i—Ca11—O81^i	97.62 (11)	O31^iii—Ca33—O92^xv	167.95 (12)
O11^i—Ca11—O81^i	76.29 (10)	O12—Ca33—O92^xv	74.60 (11)
O41—Ca11—O91^xvi	68.92 (12)	Te11—O11—Ca22^ii	118.89 (15)
O83—Ca11—O91^xvi	132.51 (12)	Te11—O11—Ca32	99.01 (14)
O71^i—Ca11—O91^xvi	76.97 (11)	Ca22^ii—O11—Ca32	114.34 (13)
O71^xvi—Ca11—O91^xvi	62.00 (10)	Te11—O11—Ca11^i	96.82 (13)
O21^i—Ca11—O91^xvi	67.36 (10)	Ca22^ii—O11—Ca11^i	125.79 (14)
O11^i—Ca11—O91^xvi	121.89 (10)	Ca32—O11—Ca11^i	96.81 (11)
O81^i—Ca11—O91^xvi	142.01 (11)	Te12—O12—Ca33	118.21 (16)
O42—Ca12—O83^i	160.14 (15)	Te12—O12—Ca13^iii	127.82 (16)
O42—Ca12—O13^vii	111.25 (13)	Ca33—O12—Ca13^iii	93.34 (11)
O83^i—Ca12—O13^vii	87.22 (12)	Te12—O12—Ca23^v	116.11 (15)
O42—Ca12—O81	86.05 (15)	Ca33—O12—Ca23^v	94.97 (11)
O83^i—Ca12—O81	75.83 (12)	Ca13^iii—O12—Ca23^v	99.69 (12)
O13^vii—Ca12—O81	131.52 (11)	Te13—O13—Ca12^vii	125.51 (15)
O42—Ca12—O72	80.91 (12)	Te13—O13—Ca31^viii	116.56 (15)
O83^i—Ca12—O72	85.91 (12)	Ca12^vii—O13—Ca31^viii	101.60 (12)
O13^vii—Ca12—O72	151.78 (12)	Te13—O13—Ca21	112.00 (14)
O81—Ca12—O72	72.73 (11)	Ca12^vii—O13—Ca21	98.09 (12)
O42—Ca12—O91	92.19 (13)	Ca31^viii—O13—Ca21	98.53 (11)
O83^i—Ca12—O91	87.12 (12)	Te11—O21—Ca31^xiv	128.31 (17)
O13^vii—Ca12—O91	70.43 (11)	Te11—O21—Ca11^i	99.77 (13)
O81—Ca12—O91	63.76 (11)	Ca31^xiv—O21—Ca11^i	99.73 (12)
O72—Ca12—O91	136.33 (11)	Te11—O21—Ca21^vi	124.49 (16)
O42—Ca12—O92	69.00 (13)	Ca31^xiv—O21—Ca21^vi	97.65 (11)
O83^i—Ca12—O92	117.31 (12)	Ca11^i—O21—Ca21^vi	101.06 (12)
O13^vii—Ca12—O92	97.49 (10)	Te12—O22—Ca22^vi	131.48 (17)
O81—Ca12—O92	130.73 (11)	Te12—O22—Ca23^iv	116.95 (15)
O72—Ca12—O92	62.11 (10)	Ca22^vi—O22—Ca23^iv	97.69 (12)
O91—Ca12—O92	152.81 (11)	Te13—O23—Ca33^ix	127.93 (17)
O53^xvii—Ca13—O73^xvii	81.28 (12)	Te13—O23—Ca31^vii	109.66 (14)
O53^xvii—Ca13—O82^xv	158.81 (12)	Ca33^ix—O23—Ca31^vii	118.13 (14)
O73^xvii—Ca13—O82^xv	114.44 (12)	Te11—O31—Ca33^iii	130.41 (17)
O53^xvii—Ca13—O82^xiv	133.80 (12)	Te11—O31—Ca32	101.35 (14)
O73^xvii—Ca13—O82^xiv	75.45 (11)	Ca33^iii—O31—Ca32	128.13 (15)
O82^xv—Ca13—O82^xiv	66.44 (13)	Te12—O32—Ca32^xiv	147.23 (18)
O53^xvii—Ca13—O12^iii	85.11 (11)	Te12—O32—Ca32^iii	111.75 (15)
O73^xvii—Ca13—O12^iii	166.31 (12)	Ca32^xiv—O32—Ca32^iii	98.96 (12)
O82^xv—Ca13—O12^iii	79.11 (11)	Te13—O33—Ca23	144.98 (18)
O82^xiv—Ca13—O12^iii	113.67 (11)	Te13—O33—Ca22^vii	115.17 (15)
O53^xvii—Ca13—O43^xvii	68.31 (11)	Ca23—O33—Ca22^vii	99.49 (12)
O73^xvii—Ca13—O43^xvii	89.44 (13)	Te21—O41—Ca11	142.33 (19)
O82^xv—Ca13—O43^xvii	123.28 (11)	Te22—O42—Ca12	127.31 (18)
O82^xiv—Ca13—O43^xvii	72.08 (11)	Te23—O43—Ca13^xii	99.04 (14)
O12^iii—Ca13—O43^xvii	84.11 (12)	Te23—O43—Ca23^xiii	96.59 (14)
O53^xvii—Ca13—O72^xv	103.35 (11)	Ca13^xii—O43—Ca23^xiii	95.12 (12)
O73^xvii—Ca13—O72^xv	83.34 (12)	Te21—O51—Ca21^x	129.12 (18)
O82^xv—Ca13—O72^xv	66.55 (11)	Te21—O51—Ca21	101.23 (15)
O82^xiv—Ca13—O72^xv	112.71 (11)	Ca21^x—O51—Ca21	106.89 (15)
O12^iii—Ca13—O72^xv	101.37 (11)	Te22—O52—Ca22	121.98 (16)
O43^xvii—Ca13—O72^xv	169.81 (11)	Te22—O52—Ca21^vii	131.23 (16)
O51^x—Ca21—O91^vii	96.73 (13)	Ca22—O52—Ca21^vii	104.12 (13)
O51^x—Ca21—O52^vii	82.98 (13)	Te23—O53—Ca22^vii	117.30 (16)
O91^vii—Ca21—O52^vii	92.58 (12)	Te23—O53—Ca13^xii	100.97 (14)
O51^x—Ca21—O13	168.54 (12)	Ca22^vii—O53—Ca13^xii	132.89 (16)
O91^vii—Ca21—O13	73.79 (11)	Te21—O61—Ca22^vii	141.48 (19)
O52^vii—Ca21—O13	90.91 (12)	Te21—O61—Ca21	100.78 (14)
O51^x—Ca21—O21^xviii	104.74 (12)	Ca22^vii—O61—Ca21	98.86 (13)
O91^vii—Ca21—O21^xviii	76.36 (11)	Te22—O62—Te23^xi	127.88 (19)
O52^vii—Ca21—O21^xviii	167.05 (12)	Te23—O63—Ca23	131.95 (16)
O13—Ca21—O21^xviii	79.64 (11)	Te23—O63—Ca23^xiii	106.68 (14)
O51^x—Ca21—O61	111.26 (12)	Ca23—O63—Ca23^xiii	103.76 (13)
O91^vii—Ca21—O61	147.67 (12)	Te31—O71—Ca31^xiv	125.09 (16)
O52^vii—Ca21—O61	75.78 (11)	Te31—O71—Ca11^i	102.66 (14)
O13—Ca21—O61	76.32 (11)	Ca31^xiv—O71—Ca11^i	105.23 (12)
O21^xviii—Ca21—O61	110.06 (11)	Te31—O71—Ca11^xiv	102.14 (14)
O51^x—Ca21—O51	73.12 (15)	Ca31^xiv—O71—Ca11^xiv	116.29 (13)
O91^vii—Ca21—O51	144.56 (12)	Ca11^i—O71—Ca11^xiv	102.57 (12)
O52^vii—Ca21—O51	118.78 (12)	Te32—O72—Ca32	127.10 (17)
O13—Ca21—O51	118.34 (12)	Te32—O72—Ca12	94.14 (13)
O21^xviii—Ca21—O51	73.83 (11)	Ca32—O72—Ca12	103.12 (12)
O61—Ca21—O51	63.08 (11)	Te32—O72—Ca13^xv	96.05 (13)
O53^vii—Ca22—O61^vii	102.95 (13)	Ca32—O72—Ca13^xv	116.99 (13)
O53^vii—Ca22—O52	173.98 (13)	Ca12—O72—Ca13^xv	118.64 (14)
O61^vii—Ca22—O52	81.19 (12)	Te33—O73—Ca33^xii	143.80 (18)
O53^vii—Ca22—O22^xviii	88.10 (12)	Te33—O73—Ca13^xii	118.16 (16)
O61^vii—Ca22—O22^xviii	154.14 (13)	Ca33^xii—O73—Ca13^xii	96.67 (12)
O52—Ca22—O22^xviii	86.38 (12)	Te31—O81—Ca32	149.95 (19)
O53^vii—Ca22—O11^viii	99.86 (12)	Te31—O81—Ca12	100.61 (14)
O61^vii—Ca22—O11^viii	93.72 (12)	Ca32—O81—Ca12	103.78 (13)
O52—Ca22—O11^viii	84.10 (12)	Te31—O81—Ca11^i	93.93 (13)
O22^xviii—Ca22—O11^viii	107.51 (12)	Ca32—O81—Ca11^i	100.29 (13)
O53^vii—Ca22—O33^vii	89.41 (12)	Ca12—O81—Ca11^i	96.80 (12)
O61^vii—Ca22—O33^vii	75.61 (12)	Te32—O82—Ca33^xvi	141.54 (18)
O52—Ca22—O33^vii	87.40 (12)	Te32—O82—Ca13^xv	99.83 (13)
O22^xviii—Ca22—O33^vii	81.29 (11)	Ca33^xvi—O82—Ca13^xv	97.53 (12)
O11^viii—Ca22—O33^vii	167.28 (12)	Te32—O82—Ca13^xvi	107.58 (14)
O33—Ca23—O63	75.08 (12)	Ca33^xvi—O82—Ca13^xvi	96.28 (12)
O33—Ca23—O63^xiii	141.79 (12)	Ca13^xv—O82—Ca13^xvi	113.56 (13)
O63—Ca23—O63^xiii	76.24 (13)	Te33—O83—Ca12^i	122.51 (16)
O33—Ca23—O92^vii	85.34 (12)	Te33—O83—Ca11	124.39 (17)
O63—Ca23—O92^vii	138.04 (12)	Ca12^i—O83—Ca11	110.85 (15)
O63^xiii—Ca23—O92^vii	132.67 (12)	Te33—O83—Ca31	92.78 (14)
O33—Ca23—O22^iv	81.07 (12)	Ca12^i—O83—Ca31	91.89 (12)
O63—Ca23—O22^iv	90.54 (12)	Ca11—O83—Ca31	100.41 (12)
O63^xiii—Ca23—O22^iv	74.47 (11)	Te31—O91—Ca21^vii	142.33 (19)
O92^vii—Ca23—O22^iv	123.03 (12)	Te31—O91—Ca12	98.93 (13)
O33—Ca23—O12^ix	103.10 (12)	Ca21^vii—O91—Ca12	99.51 (12)
O63—Ca23—O12^ix	74.12 (11)	Te31—O91—Ca11^xiv	88.21 (12)
O63^xiii—Ca23—O12^ix	92.69 (11)	Ca21^vii—O91—Ca11^xiv	97.90 (11)
O92^vii—Ca23—O12^ix	74.80 (11)	Ca12—O91—Ca11^xiv	140.42 (14)
O22^iv—Ca23—O12^ix	162.15 (12)	Te32—O92—Ca23^vii	114.08 (15)
O33—Ca23—O43^xiii	152.62 (12)	Te32—O92—Ca33^xv	134.81 (17)
O63—Ca23—O43^xiii	130.65 (11)	Ca23^vii—O92—Ca33^xv	96.63 (12)
O63^xiii—Ca23—O43^xiii	63.95 (11)	Te32—O92—Ca12	89.66 (12)
O92^vii—Ca23—O43^xiii	68.90 (11)	Ca23^vii—O92—Ca12	119.10 (13)
O22^iv—Ca23—O43^xiii	104.77 (11)	Ca33^xv—O92—Ca12	103.96 (12)
O12^ix—Ca23—O43^xiii	79.65 (11)	Te33—O93—Ca31^i	140.06 (17)
O71^xvi—Ca31—O93^i	164.13 (12)	Te33—O93—Ca31	109.46 (16)
O71^xvi—Ca31—O21^xvi	77.87 (11)	Ca31^i—O93—Ca31	103.11 (13)
O93^i—Ca31—O21^xvi	97.76 (12)

Symmetry codes: (i) −x, −y, −z; (ii) x, y, z−1; (iii) −x+1, −y, −z; (iv) −x, −y+1, −z; (v) x+1, y−1, z−1; (vi) x, y+1, z−1; (vii) −x, −y, −z+1; (viii) x, y, z+1; (ix) x−1, y+1, z+1; (x) −x, −y−1, −z+1; (xi) −x, −y+1, −z+1; (xii) x−1, y+1, z; (xiii) −x−1, −y+2, −z+1; (xiv) x, y+1, z; (xv) −x+1, −y−1, −z; (xvi) x, y−1, z; (xvii) x+1, y−1, z; (xviii) x, y−1, z+1.

(bprime-CaTeO3-250) calcium(II) tellurium(IV) oxide - beta prime

Crystal data

CaO3Te	Z = 18
Mr = 215.68	F(000) = 1728
Triclinic, P1	Dx = 4.358 Mg m^−3
a = 25.6149 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.3921 (2) Å	Cell parameters from 25122 reflections
c = 11.2440 (2) Å	θ = 2.1–36.2°
α = 108.608 (1)°	µ = 10.40 mm^−1
β = 112.394 (2)°	T = 250 K
γ = 32.313 (1)°	Fragment, colourless
V = 1479.25 (5) Å^3	0.12 × 0.08 × 0.03 mm

Data collection

Nonius Kappa-CCD diffractometer	13422 independent reflections
Radiation source: fine-focus sealed tube	10123 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.047
ω–scans	θmax = 36.2°, θmin = 2.1°
Absorption correction: multi-scan HKL-SCALEPACK (Otwinowsky & Minor, 2003)	h = −41→41
Tmin = 0.368, Tmax = 0.746	k = −17→17
25122 measured reflections	l = −18→18

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.034	w = 1/[σ^2(Fo^2) + (0.0197P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.066	(Δ/σ)max = 0.005
S = 1.01	Δρmax = 2.06 e Å^−3
13422 reflections	Δρmin = −2.23 e Å^−3
407 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00087 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Te11	0.213549 (17)	0.18718 (4)	−0.23816 (2)	0.00955 (5)
Te12	0.547554 (17)	0.18975 (4)	−0.27497 (2)	0.00823 (5)
Te13	−0.141696 (17)	0.23835 (4)	0.73149 (2)	0.00786 (5)
Te21	0.028898 (18)	−0.27956 (4)	0.48246 (2)	0.01179 (5)
Te22	0.353524 (18)	−0.19004 (4)	0.47736 (2)	0.01221 (5)
Te23	−0.307513 (17)	0.70931 (4)	0.44464 (2)	0.00969 (5)
Te31	0.166095 (17)	0.29255 (4)	0.18868 (2)	0.00891 (5)
Te32	0.484313 (17)	−0.71572 (4)	0.16411 (2)	0.00811 (5)
Te33	−0.135498 (17)	0.20477 (4)	0.17834 (2)	0.00875 (5)
Ca11	−0.08161 (5)	−0.27293 (13)	0.12004 (7)	0.01070 (14)
Ca12	0.24491 (5)	−0.18978 (13)	0.14148 (7)	0.01094 (14)
Ca13	0.59101 (5)	−0.24736 (13)	0.13903 (7)	0.01002 (14)
Ca21	−0.07701 (5)	−0.24965 (13)	0.62740 (7)	0.01054 (14)
Ca22	0.26444 (5)	−0.27104 (13)	0.58564 (7)	0.00989 (14)
Ca23	−0.43690 (5)	0.78116 (13)	0.61322 (7)	0.01025 (14)
Ca31	0.02698 (5)	−0.24109 (13)	−0.03518 (7)	0.01056 (14)
Ca32	0.36621 (5)	−0.25524 (12)	−0.03349 (7)	0.00917 (14)
Ca33	0.67455 (5)	−0.25599 (12)	−0.05513 (7)	0.00899 (14)
O11	0.22964 (19)	−0.0252 (5)	−0.2316 (2)	0.0128 (5)
O12	0.54083 (19)	0.0475 (4)	−0.2250 (2)	0.0111 (5)
O13	−0.12029 (18)	0.0435 (4)	0.7918 (2)	0.0109 (5)
O21	0.08590 (19)	0.4643 (4)	−0.2020 (3)	0.0127 (5)
O22	0.43498 (18)	0.3999 (4)	−0.4078 (2)	0.0114 (5)
O23	−0.17825 (18)	0.4392 (4)	0.8748 (2)	0.0121 (5)
O31	0.2936 (2)	0.0969 (5)	−0.0743 (3)	0.0151 (6)
O32	0.49962 (19)	0.4104 (4)	−0.1385 (2)	0.0132 (5)
O33	−0.26642 (18)	0.4331 (4)	0.6245 (2)	0.0133 (5)
O41	0.0004 (2)	−0.2705 (5)	0.3059 (3)	0.0196 (6)
O42	0.3688 (2)	−0.3272 (6)	0.3166 (3)	0.0315 (8)
O43	−0.4004 (2)	0.9473 (5)	0.3194 (3)	0.0156 (6)
O51	0.0606 (2)	−0.5054 (5)	0.5151 (3)	0.0185 (6)
O52	0.24478 (19)	−0.0610 (5)	0.4906 (3)	0.0157 (6)
O53	−0.29943 (19)	0.5153 (4)	0.3288 (2)	0.0120 (5)
O61	−0.09756 (19)	−0.0266 (5)	0.5169 (3)	0.0163 (6)
O62	0.2873 (2)	0.0859 (6)	0.4317 (3)	0.0263 (7)
O63	−0.40718 (19)	0.8892 (4)	0.5252 (3)	0.0133 (5)
O71	0.05750 (18)	0.5180 (4)	0.0542 (2)	0.0100 (5)
O72	0.38503 (18)	−0.4860 (4)	0.0284 (2)	0.0105 (5)
O73	−0.25417 (19)	0.5049 (5)	0.1020 (3)	0.0176 (6)
O81	0.2399 (2)	0.0286 (5)	0.0773 (3)	0.0159 (6)
O82	0.54539 (18)	−0.9705 (4)	0.0499 (2)	0.0108 (5)
O83	−0.1402 (2)	0.0403 (5)	0.0628 (3)	0.0179 (6)
O91	0.1138 (2)	0.2489 (5)	0.2142 (3)	0.0141 (5)
O92	0.39494 (19)	−0.6565 (5)	0.1837 (2)	0.0115 (5)
O93	−0.04583 (19)	0.0926 (5)	0.1091 (3)	0.0130 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te11	0.00915 (11)	0.00917 (10)	0.00973 (12)	−0.00733 (10)	0.00256 (9)	0.00001 (8)
Te12	0.00773 (10)	0.00867 (10)	0.00740 (11)	−0.00659 (9)	0.00167 (8)	0.00006 (8)
Te13	0.00721 (10)	0.00735 (10)	0.00777 (11)	−0.00578 (9)	0.00151 (8)	0.00023 (8)
Te21	0.01140 (11)	0.01473 (11)	0.00940 (12)	−0.01101 (11)	0.00245 (9)	−0.00120 (9)
Te22	0.01200 (11)	0.01438 (12)	0.01022 (12)	−0.01118 (11)	0.00161 (9)	−0.00040 (9)
Te23	0.00800 (10)	0.00872 (10)	0.00959 (12)	−0.00641 (10)	0.00131 (8)	0.00089 (8)
Te31	0.00887 (10)	0.00898 (10)	0.00891 (11)	−0.00728 (10)	0.00185 (8)	0.00053 (8)
Te32	0.00782 (10)	0.00778 (10)	0.00849 (11)	−0.00640 (9)	0.00168 (8)	0.00008 (8)
Te33	0.00753 (10)	0.00781 (10)	0.00839 (11)	−0.00590 (10)	0.00134 (8)	0.00052 (8)
Ca11	0.0122 (3)	0.0114 (3)	0.0112 (4)	−0.0101 (3)	0.0042 (3)	−0.0017 (3)
Ca12	0.0085 (3)	0.0101 (3)	0.0120 (4)	−0.0073 (3)	0.0016 (3)	0.0011 (3)
Ca13	0.0094 (3)	0.0102 (3)	0.0096 (4)	−0.0078 (3)	0.0022 (3)	0.0003 (3)
Ca21	0.0101 (3)	0.0094 (3)	0.0099 (4)	−0.0075 (3)	0.0031 (3)	−0.0002 (3)
Ca22	0.0105 (3)	0.0086 (3)	0.0091 (3)	−0.0077 (3)	0.0013 (3)	0.0008 (3)
Ca23	0.0094 (3)	0.0109 (3)	0.0081 (3)	−0.0080 (3)	0.0015 (3)	0.0006 (3)
Ca31	0.0114 (3)	0.0097 (3)	0.0092 (4)	−0.0088 (3)	−0.0004 (3)	0.0018 (3)
Ca32	0.0090 (3)	0.0079 (3)	0.0094 (4)	−0.0066 (3)	0.0026 (3)	−0.0002 (3)
Ca33	0.0083 (3)	0.0085 (3)	0.0100 (3)	−0.0068 (3)	0.0025 (3)	−0.0002 (3)
O11	0.0162 (13)	0.0155 (13)	0.0104 (13)	−0.0141 (12)	0.0028 (11)	−0.0017 (10)
O12	0.0111 (12)	0.0102 (12)	0.0121 (13)	−0.0086 (11)	0.0030 (10)	0.0006 (10)
O13	0.0111 (12)	0.0103 (12)	0.0129 (13)	−0.0092 (11)	0.0010 (10)	0.0013 (10)
O21	0.0112 (12)	0.0103 (12)	0.0132 (14)	−0.0078 (11)	0.0046 (10)	0.0003 (10)
O22	0.0080 (12)	0.0105 (12)	0.0110 (13)	−0.0071 (11)	−0.0001 (10)	0.0014 (10)
O23	0.0103 (12)	0.0098 (12)	0.0111 (13)	−0.0076 (11)	0.0046 (10)	−0.0038 (10)
O31	0.0169 (14)	0.0165 (13)	0.0139 (14)	−0.0149 (13)	−0.0032 (11)	0.0040 (11)
O32	0.0145 (13)	0.0106 (12)	0.0104 (14)	−0.0097 (12)	0.0063 (11)	−0.0042 (10)
O33	0.0071 (12)	0.0111 (12)	0.0118 (14)	−0.0060 (11)	0.0007 (10)	0.0008 (10)
O41	0.0223 (15)	0.0266 (16)	0.0072 (14)	−0.0200 (14)	0.0024 (11)	−0.0001 (11)
O42	0.0165 (16)	0.0268 (17)	0.0194 (17)	−0.0148 (15)	0.0038 (13)	−0.0100 (13)
O43	0.0172 (14)	0.0131 (13)	0.0121 (14)	−0.0119 (12)	−0.0001 (11)	0.0035 (10)
O51	0.0206 (15)	0.0120 (13)	0.0183 (15)	−0.0120 (13)	0.0072 (12)	−0.0004 (11)
O52	0.0116 (13)	0.0156 (13)	0.0208 (15)	−0.0110 (12)	0.0017 (11)	0.0043 (11)
O53	0.0146 (13)	0.0106 (12)	0.0115 (13)	−0.0104 (12)	0.0042 (11)	−0.0010 (10)
O61	0.0104 (13)	0.0128 (13)	0.0166 (15)	−0.0077 (12)	0.0051 (11)	−0.0010 (11)
O62	0.0349 (18)	0.0365 (18)	0.0268 (18)	−0.0333 (17)	−0.0047 (14)	0.0106 (14)
O63	0.0108 (12)	0.0104 (12)	0.0167 (14)	−0.0078 (11)	0.0051 (11)	0.0001 (10)
O71	0.0088 (12)	0.0090 (11)	0.0101 (13)	−0.0070 (11)	0.0002 (10)	0.0022 (9)
O72	0.0106 (12)	0.0082 (11)	0.0097 (13)	−0.0073 (11)	0.0021 (10)	0.0003 (9)
O73	0.0092 (13)	0.0097 (12)	0.0214 (16)	−0.0043 (11)	0.0033 (11)	0.0067 (11)
O81	0.0154 (14)	0.0129 (13)	0.0201 (15)	−0.0110 (12)	0.0106 (12)	−0.0049 (11)
O82	0.0094 (12)	0.0081 (11)	0.0095 (13)	−0.0060 (11)	0.0043 (10)	−0.0014 (9)
O83	0.0226 (15)	0.0152 (13)	0.0165 (15)	−0.0166 (13)	−0.0015 (12)	0.0027 (11)
O91	0.0163 (13)	0.0164 (13)	0.0144 (14)	−0.0140 (12)	0.0052 (11)	−0.0007 (11)
O92	0.0148 (13)	0.0163 (13)	0.0115 (13)	−0.0141 (12)	0.0019 (10)	0.0017 (10)
O93	0.0101 (12)	0.0141 (13)	0.0177 (14)	−0.0098 (12)	0.0049 (11)	0.0005 (11)

Geometric parameters (Å, º)

Te11—O31	1.858 (3)	Ca12—O92	2.663 (3)
Te11—O21	1.871 (2)	Ca12—Te33^i	3.6759 (8)
Te11—O11	1.895 (3)	Ca12—Ca21^vii	3.7213 (10)
Te11—Ca32	3.3514 (7)	Ca13—O53^xvii	2.368 (3)
Te11—Ca11^i	3.3991 (8)	Ca13—O73^xvii	2.417 (3)
Te11—Ca22^ii	3.7087 (8)	Ca13—O82^xv	2.427 (3)
Te11—Ca33^iii	3.7893 (8)	Ca13—O82^xiv	2.431 (3)
Te12—O22	1.863 (2)	Ca13—O12^iii	2.450 (3)
Te12—O32	1.885 (2)	Ca13—O43^xvii	2.459 (3)
Te12—O12	1.888 (2)	Ca13—O72^xv	2.505 (3)
Te12—Ca32^iii	3.5451 (8)	Ca13—Te32^xv	3.3006 (8)
Te12—Ca23^iv	3.6962 (8)	Ca13—Te23^xvii	3.3122 (8)
Te12—Ca33	3.7228 (7)	Ca13—Te32^xiv	3.4848 (8)
Te12—Ca23^v	3.7262 (8)	Ca13—Ca33	3.5304 (10)
Te12—Ca22^vi	3.8346 (8)	Ca13—Ca33^iii	3.5553 (10)
Te13—O33	1.857 (2)	Ca21—O51^x	2.307 (3)
Te13—O23	1.879 (2)	Ca21—O91^vii	2.307 (3)
Te13—O13	1.891 (2)	Ca21—O52^vii	2.364 (3)
Te13—Ca31^vii	3.5678 (8)	Ca21—O13	2.487 (3)
Te13—Ca22^vii	3.6251 (8)	Ca21—O61	2.544 (3)
Te13—Ca21	3.6498 (8)	Ca21—O51	2.548 (3)
Te13—Ca31^viii	3.7004 (8)	Ca21—O21^xviii	2.550 (3)
Te13—Ca33^ix	3.7783 (8)	Ca21—Ca22^vii	3.6968 (10)
Te21—O41	1.839 (3)	Ca21—Ca12^vii	3.7213 (10)
Te21—O51	1.846 (3)	Ca21—Ca31^viii	3.7392 (11)
Te21—O61	1.862 (3)	Ca22—O53^vii	2.287 (2)
Te21—Ca21	3.4253 (8)	Ca22—O61^vii	2.311 (3)
Te21—Ca21^x	3.7540 (8)	Ca22—O52	2.319 (3)
Te22—O42	1.845 (3)	Ca22—O22^xviii	2.334 (3)
Te22—O62	1.849 (3)	Ca22—O11^viii	2.396 (3)
Te22—O52	1.859 (3)	Ca22—O33^vii	2.414 (3)
Te22—Ca22	3.6627 (8)	Ca22—Te23^vii	3.5889 (8)
Te22—Ca12	3.7405 (8)	Ca22—Ca23^vii	3.6049 (10)
Te23—O63	1.857 (2)	Ca22—Te13^vii	3.6251 (8)
Te23—O43	1.866 (3)	Ca22—Ca21^vii	3.6968 (10)
Te23—O53	1.904 (3)	Ca22—Te11^viii	3.7087 (8)
Te23—O62^xi	2.480 (3)	Ca23—O33	2.311 (3)
Te23—Ca13^xii	3.3122 (8)	Ca23—O63	2.355 (3)
Te23—Ca23^xiii	3.4176 (8)	Ca23—O63^xiii	2.377 (3)
Te23—Ca22^vii	3.5888 (8)	Ca23—O92^vii	2.390 (3)
Te31—O91	1.865 (3)	Ca23—O22^iv	2.456 (3)
Te31—O81	1.874 (3)	Ca23—O12^ix	2.491 (3)
Te31—O71	1.885 (2)	Ca23—O43^xiii	2.658 (3)
Te31—Ca11^xiv	3.3629 (8)	Ca23—Te23^xiii	3.4177 (8)
Te31—Ca11^i	3.3682 (8)	Ca23—Ca22^vii	3.6050 (10)
Te31—Ca12	3.3905 (8)	Ca23—Te32^vii	3.6064 (8)
Te31—Ca31^xiv	3.7792 (7)	Ca23—Ca33^ix	3.6262 (11)
Te32—O82	1.862 (2)	Ca23—Te12^iv	3.6962 (8)
Te32—O92	1.893 (2)	Ca31—O71^xvi	2.364 (3)
Te32—O72	1.897 (2)	Ca31—O93^i	2.386 (3)
Te32—Ca12	3.2540 (8)	Ca31—O21^xvi	2.419 (3)
Te32—Ca13^xv	3.3006 (8)	Ca31—O93	2.433 (3)
Te32—Ca13^xvi	3.4847 (8)	Ca31—O13^ii	2.446 (3)
Te32—Ca23^vii	3.6063 (8)	Ca31—O23^vii	2.463 (3)
Te32—Ca32	3.7660 (7)	Ca31—O83	2.912 (3)
Te33—O73	1.844 (3)	Ca31—Te13^vii	3.5678 (8)
Te33—O83	1.854 (3)	Ca31—Te13^ii	3.7005 (8)
Te33—O93	1.870 (2)	Ca31—Ca21^ii	3.7393 (11)
Te33—Ca31	3.5317 (8)	Ca31—Ca31^i	3.7738 (14)
Te33—Ca12^i	3.6759 (8)	Ca32—O81	2.306 (3)
Te33—Ca13^xii	3.6765 (8)	Ca32—O72	2.307 (3)
Te33—Ca11	3.7429 (8)	Ca32—O32^xvi	2.352 (3)
Ca11—O41	2.343 (3)	Ca32—O32^iii	2.389 (3)
Ca11—O83	2.367 (3)	Ca32—O31	2.445 (3)
Ca11—O71^i	2.406 (3)	Ca32—O11	2.498 (3)
Ca11—O71^xvi	2.421 (3)	Ca32—Te12^iii	3.5452 (8)
Ca11—O21^i	2.536 (3)	Ca32—Ca32^xv	3.6054 (14)
Ca11—O11^i	2.614 (3)	Ca32—Ca11^i	3.8194 (10)
Ca11—O81^i	2.673 (3)	Ca33—O82^xiv	2.301 (3)
Ca11—O91^xvi	2.854 (3)	Ca33—O73^xvii	2.304 (3)
Ca11—Te31^xvi	3.3629 (8)	Ca33—O23^v	2.314 (3)
Ca11—Te31^i	3.3682 (8)	Ca33—O31^iii	2.314 (3)
Ca11—Te11^i	3.3990 (8)	Ca33—O12	2.434 (3)
Ca12—O42	2.315 (3)	Ca33—O92^xv	2.454 (3)
Ca12—O83^i	2.329 (3)	Ca33—Ca13^iii	3.5553 (10)
Ca12—O13^vii	2.441 (3)	Ca33—Ca23^v	3.6262 (11)
Ca12—O81	2.483 (3)	Ca33—Te13^v	3.7784 (8)
Ca12—O72	2.506 (3)	Ca33—Te11^iii	3.7894 (8)
Ca12—O91	2.562 (3)
O31—Te11—O21	101.08 (12)	O93^i—Ca31—O93	76.90 (10)
O31—Te11—O11	92.06 (11)	O21^xvi—Ca31—O93	172.24 (9)
O21—Te11—O11	95.25 (11)	O71^xvi—Ca31—O13^ii	119.56 (9)
O22—Te12—O32	99.63 (11)	O93^i—Ca31—O13^ii	74.57 (9)
O22—Te12—O12	104.20 (11)	O21^xvi—Ca31—O13^ii	82.95 (9)
O32—Te12—O12	97.10 (11)	O93—Ca31—O13^ii	90.11 (9)
O33—Te13—O23	101.05 (11)	O71^xvi—Ca31—O23^vii	84.90 (9)
O33—Te13—O13	96.53 (11)	O93^i—Ca31—O23^vii	81.49 (9)
O23—Te13—O13	99.43 (11)	O21^xvi—Ca31—O23^vii	105.79 (9)
O41—Te21—O51	103.84 (13)	O93—Ca31—O23^vii	79.26 (9)
O41—Te21—O61	102.21 (12)	O13^ii—Ca31—O23^vii	155.48 (9)
O51—Te21—O61	91.87 (12)	O71^xvi—Ca31—O83	67.02 (8)
O63—Te23—O62^xi	91.60 (11)	O93^i—Ca31—O83	127.11 (8)
O43—Te23—O62^xi	86.62 (11)	O21^xvi—Ca31—O83	120.15 (9)
O53—Te23—O62^xi	165.64 (11)	O93—Ca31—O83	60.84 (8)
O91—Te31—O81	90.68 (12)	O13^ii—Ca31—O83	75.21 (8)
O91—Te31—O71	94.21 (11)	O23^vii—Ca31—O83	116.90 (9)
O81—Te31—O71	93.66 (11)	O81—Ca32—O72	80.02 (9)
O82—Te32—O92	96.02 (11)	O81—Ca32—O32^xvi	170.07 (10)
O82—Te32—O72	92.26 (11)	O72—Ca32—O32^xvi	90.05 (9)
O92—Te32—O72	89.55 (11)	O81—Ca32—O32^iii	99.60 (10)
O73—Te33—O83	98.32 (12)	O72—Ca32—O32^iii	91.88 (9)
O73—Te33—O93	99.96 (11)	O32^xvi—Ca32—O32^iii	80.99 (10)
O83—Te33—O93	94.65 (12)	O81—Ca32—O31	80.91 (9)
O41—Ca11—O83	80.92 (10)	O72—Ca32—O31	160.49 (10)
O41—Ca11—O71^i	144.34 (10)	O32^xvi—Ca32—O31	108.96 (9)
O83—Ca11—O71^i	115.86 (9)	O32^iii—Ca32—O31	95.32 (9)
O41—Ca11—O71^xvi	76.62 (9)	O81—Ca32—O11	86.02 (9)
O83—Ca11—O71^xvi	76.01 (9)	O72—Ca32—O11	108.23 (9)
O71^i—Ca11—O71^xvi	77.57 (10)	O32^xvi—Ca32—O11	96.82 (9)
O41—Ca11—O21^i	101.84 (10)	O32^iii—Ca32—O11	159.81 (9)
O83—Ca11—O21^i	157.46 (10)	O31—Ca32—O11	66.24 (9)
O71^i—Ca11—O21^i	74.83 (8)	O82^xiv—Ca33—O73^xvii	80.55 (9)
O71^xvi—Ca11—O21^i	126.51 (9)	O82^xiv—Ca33—O23^v	169.94 (10)
O41—Ca11—O11^i	89.13 (9)	O73^xvii—Ca33—O23^v	92.92 (9)
O83—Ca11—O11^i	92.48 (9)	O82^xiv—Ca33—O31^iii	81.22 (10)
O71^i—Ca11—O11^i	119.33 (9)	O73^xvii—Ca33—O31^iii	95.92 (10)
O71^xvi—Ca11—O11^i	162.81 (9)	O23^v—Ca33—O31^iii	91.94 (10)
O21^i—Ca11—O11^i	65.37 (8)	O82^xiv—Ca33—O12	81.99 (9)
O41—Ca11—O81^i	148.45 (10)	O73^xvii—Ca33—O12	154.55 (10)
O83—Ca11—O81^i	71.87 (9)	O23^v—Ca33—O12	106.54 (9)
O71^i—Ca11—O81^i	65.09 (8)	O31^iii—Ca33—O12	99.56 (9)
O71^xvi—Ca11—O81^i	110.80 (9)	O82^xiv—Ca33—O92^xv	87.41 (9)
O21^i—Ca11—O81^i	97.59 (9)	O73^xvii—Ca33—O92^xv	86.33 (10)
O11^i—Ca11—O81^i	76.66 (8)	O23^v—Ca33—O92^xv	99.87 (9)
O41—Ca11—O91^xvi	69.33 (9)	O31^iii—Ca33—O92^xv	167.87 (10)
O83—Ca11—O91^xvi	132.70 (9)	O12—Ca33—O92^xv	74.50 (9)
O71^i—Ca11—O91^xvi	77.00 (8)	Te11—O11—Ca22^ii	119.14 (12)
O71^xvi—Ca11—O91^xvi	62.13 (8)	Te11—O11—Ca32	98.51 (11)
O21^i—Ca11—O91^xvi	67.47 (8)	Ca22^ii—O11—Ca32	114.44 (10)
O11^i—Ca11—O91^xvi	121.87 (8)	Te11—O11—Ca11^i	96.53 (10)
O81^i—Ca11—O91^xvi	141.88 (8)	Ca22^ii—O11—Ca11^i	126.12 (11)
O42—Ca12—O83^i	160.50 (12)	Ca32—O11—Ca11^i	96.66 (9)
O42—Ca12—O13^vii	110.92 (11)	Te12—O12—Ca33	118.36 (12)
O83^i—Ca12—O13^vii	87.22 (10)	Te12—O12—Ca13^iii	127.89 (12)
O42—Ca12—O81	86.19 (12)	Ca33—O12—Ca13^iii	93.42 (9)
O83^i—Ca12—O81	76.09 (10)	Te12—O12—Ca23^v	115.94 (12)
O13^vii—Ca12—O81	131.31 (9)	Ca33—O12—Ca23^v	94.82 (9)
O42—Ca12—O72	81.14 (10)	Ca13^iii—O12—Ca23^v	99.66 (9)
O83^i—Ca12—O72	85.88 (9)	Te13—O13—Ca12^vii	125.36 (12)
O13^vii—Ca12—O72	151.85 (9)	Te13—O13—Ca31^viii	116.53 (12)
O81—Ca12—O72	72.96 (8)	Ca12^vii—O13—Ca31^viii	101.60 (9)
O42—Ca12—O91	92.30 (10)	Te13—O13—Ca21	112.22 (12)
O83^i—Ca12—O91	87.11 (9)	Ca12^vii—O13—Ca21	98.07 (9)
O13^vii—Ca12—O91	70.25 (8)	Ca31^viii—O13—Ca21	98.56 (9)
O81—Ca12—O91	63.61 (8)	Te11—O21—Ca31^xiv	128.71 (13)
O72—Ca12—O91	136.42 (9)	Te11—O21—Ca11^i	99.85 (10)
O42—Ca12—O92	68.91 (10)	Ca31^xiv—O21—Ca11^i	99.79 (9)
O83^i—Ca12—O92	117.21 (9)	Te11—O21—Ca21^vi	124.31 (12)
O13^vii—Ca12—O92	97.54 (8)	Ca31^xiv—O21—Ca21^vi	97.58 (9)
O81—Ca12—O92	130.86 (9)	Ca11^i—O21—Ca21^vi	100.61 (10)
O72—Ca12—O92	62.11 (8)	Te12—O22—Ca22^vi	131.71 (13)
O91—Ca12—O92	152.86 (9)	Te12—O22—Ca23^iv	117.01 (11)
O53^xvii—Ca13—O73^xvii	81.31 (9)	Ca22^vi—O22—Ca23^iv	97.59 (9)
O53^xvii—Ca13—O82^xv	159.18 (9)	Te13—O23—Ca33^ix	128.32 (13)
O73^xvii—Ca13—O82^xv	114.13 (9)	Te13—O23—Ca31^vii	109.79 (11)
O53^xvii—Ca13—O82^xiv	133.73 (9)	Ca33^ix—O23—Ca31^vii	117.79 (11)
O73^xvii—Ca13—O82^xiv	75.74 (9)	Te11—O31—Ca33^iii	130.20 (13)
O82^xv—Ca13—O82^xiv	66.10 (10)	Te11—O31—Ca32	101.44 (11)
O53^xvii—Ca13—O12^iii	85.19 (9)	Ca33^iii—O31—Ca32	128.27 (11)
O73^xvii—Ca13—O12^iii	166.47 (9)	Te12—O32—Ca32^xiv	147.34 (15)
O82^xv—Ca13—O12^iii	79.18 (8)	Te12—O32—Ca32^iii	111.54 (12)
O82^xiv—Ca13—O12^iii	113.66 (9)	Ca32^xiv—O32—Ca32^iii	99.01 (10)
O53^xvii—Ca13—O43^xvii	68.15 (9)	Te13—O33—Ca23	144.72 (14)
O73^xvii—Ca13—O43^xvii	89.76 (10)	Te13—O33—Ca22^vii	115.56 (11)
O82^xv—Ca13—O43^xvii	123.17 (9)	Ca23—O33—Ca22^vii	99.43 (10)
O82^xiv—Ca13—O43^xvii	72.10 (9)	Te21—O41—Ca11	142.20 (16)
O12^iii—Ca13—O43^xvii	84.36 (9)	Te22—O42—Ca12	127.73 (15)
O53^xvii—Ca13—O72^xv	103.59 (9)	Te23—O43—Ca13^xii	99.02 (11)
O73^xvii—Ca13—O72^xv	82.82 (9)	Te23—O43—Ca23^xiii	96.54 (11)
O82^xv—Ca13—O72^xv	66.64 (8)	Ca13^xii—O43—Ca23^xiii	95.00 (10)
O82^xiv—Ca13—O72^xv	112.54 (9)	Te21—O51—Ca21^x	129.02 (14)
O12^iii—Ca13—O72^xv	101.34 (9)	Te21—O51—Ca21	101.23 (11)
O43^xvii—Ca13—O72^xv	169.76 (9)	Ca21^x—O51—Ca21	106.98 (11)
O51^x—Ca21—O91^vii	97.02 (10)	Te22—O52—Ca22	122.10 (13)
O51^x—Ca21—O52^vii	83.11 (10)	Te22—O52—Ca21^vii	130.97 (13)
O91^vii—Ca21—O52^vii	92.93 (9)	Ca22—O52—Ca21^vii	104.24 (10)
O51^x—Ca21—O13	168.78 (10)	Te23—O53—Ca22^vii	117.52 (12)
O91^vii—Ca21—O13	73.75 (9)	Te23—O53—Ca13^xii	101.09 (10)
O52^vii—Ca21—O13	90.88 (9)	Ca22^vii—O53—Ca13^xii	132.63 (12)
O51^x—Ca21—O61	111.15 (10)	Te21—O61—Ca22^vii	141.33 (14)
O91^vii—Ca21—O61	147.59 (9)	Te21—O61—Ca21	100.92 (11)
O52^vii—Ca21—O61	75.55 (9)	Ca22^vii—O61—Ca21	99.07 (10)
O13—Ca21—O61	76.21 (9)	Te22—O62—Te23^xi	127.48 (15)
O51^x—Ca21—O51	73.02 (11)	Te23—O63—Ca23	131.91 (13)
O91^vii—Ca21—O51	144.45 (9)	Te23—O63—Ca23^xiii	107.02 (12)
O52^vii—Ca21—O51	118.68 (9)	Ca23—O63—Ca23^xiii	103.91 (10)
O13—Ca21—O51	118.20 (9)	Te31—O71—Ca31^xiv	125.24 (12)
O61—Ca21—O51	63.09 (8)	Te31—O71—Ca11^i	102.77 (10)
O51^x—Ca21—O21^xviii	104.84 (9)	Ca31^xiv—O71—Ca11^i	105.27 (10)
O91^vii—Ca21—O21^xviii	76.27 (9)	Te31—O71—Ca11^xiv	101.97 (11)
O52^vii—Ca21—O21^xviii	167.16 (9)	Ca31^xiv—O71—Ca11^xiv	116.26 (10)
O13—Ca21—O21^xviii	79.53 (8)	Ca11^i—O71—Ca11^xiv	102.43 (10)
O61—Ca21—O21^xviii	109.93 (9)	Te32—O72—Ca32	126.91 (13)
O51—Ca21—O21^xviii	73.75 (9)	Te32—O72—Ca13^xv	96.14 (10)
O53^vii—Ca22—O61^vii	103.14 (10)	Ca32—O72—Ca13^xv	116.90 (10)
O53^vii—Ca22—O52	173.76 (10)	Te32—O72—Ca12	94.28 (10)
O61^vii—Ca22—O52	81.09 (10)	Ca32—O72—Ca12	103.08 (9)
O53^vii—Ca22—O22^xviii	87.97 (9)	Ca13^xv—O72—Ca12	118.78 (10)
O61^vii—Ca22—O22^xviii	154.14 (10)	Te33—O73—Ca33^xii	143.54 (14)
O52—Ca22—O22^xviii	86.34 (9)	Te33—O73—Ca13^xii	118.65 (13)
O53^vii—Ca22—O11^viii	100.03 (9)	Ca33^xii—O73—Ca13^xii	96.77 (10)
O61^vii—Ca22—O11^viii	93.62 (9)	Te31—O81—Ca32	149.53 (15)
O52—Ca22—O11^viii	84.14 (9)	Te31—O81—Ca12	101.25 (11)
O22^xviii—Ca22—O11^viii	107.52 (9)	Ca32—O81—Ca12	103.81 (10)
O53^vii—Ca22—O33^vii	89.42 (9)	Te31—O81—Ca11^i	93.93 (10)
O61^vii—Ca22—O33^vii	75.45 (9)	Ca32—O81—Ca11^i	99.92 (10)
O52—Ca22—O33^vii	87.21 (10)	Ca12—O81—Ca11^i	96.95 (10)
O22^xviii—Ca22—O33^vii	81.48 (9)	Te32—O82—Ca33^xvi	141.03 (14)
O11^viii—Ca22—O33^vii	167.03 (9)	Te32—O82—Ca13^xv	99.79 (10)
O33—Ca23—O63	75.35 (9)	Ca33^xvi—O82—Ca13^xv	97.50 (9)
O33—Ca23—O63^xiii	142.01 (10)	Te32—O82—Ca13^xvi	107.79 (11)
O63—Ca23—O63^xiii	76.09 (10)	Ca33^xvi—O82—Ca13^xvi	96.47 (9)
O33—Ca23—O92^vii	85.45 (9)	Ca13^xv—O82—Ca13^xvi	113.89 (10)
O63—Ca23—O92^vii	138.17 (10)	Te33—O83—Ca12^i	122.59 (13)
O63^xiii—Ca23—O92^vii	132.36 (9)	Te33—O83—Ca11	124.49 (13)
O33—Ca23—O22^iv	81.03 (9)	Ca12^i—O83—Ca11	110.69 (11)
O63—Ca23—O22^iv	90.30 (9)	Te33—O83—Ca31	92.94 (11)
O63^xiii—Ca23—O22^iv	74.59 (9)	Ca12^i—O83—Ca31	91.86 (9)
O92^vii—Ca23—O22^iv	123.35 (9)	Ca11—O83—Ca31	100.16 (9)
O33—Ca23—O12^ix	103.31 (9)	Te31—O91—Ca21^vii	142.00 (15)
O63—Ca23—O12^ix	74.26 (9)	Te31—O91—Ca12	98.72 (11)
O63^xiii—Ca23—O12^ix	92.41 (9)	Ca21^vii—O91—Ca12	99.54 (10)
O92^vii—Ca23—O12^ix	74.60 (9)	Te31—O91—Ca11^xiv	88.29 (9)
O22^iv—Ca23—O12^ix	162.01 (9)	Ca21^vii—O91—Ca11^xiv	98.06 (9)
O33—Ca23—O43^xiii	152.60 (9)	Ca12—O91—Ca11^xiv	140.66 (11)
O63—Ca23—O43^xiii	130.47 (9)	Te32—O92—Ca23^vii	114.20 (12)
O63^xiii—Ca23—O43^xiii	63.73 (8)	Te32—O92—Ca33^xv	134.69 (13)
O92^vii—Ca23—O43^xiii	68.84 (8)	Ca23^vii—O92—Ca33^xv	96.92 (9)
O22^iv—Ca23—O43^xiii	104.78 (9)	Te32—O92—Ca12	89.51 (9)
O12^ix—Ca23—O43^xiii	79.54 (9)	Ca23^vii—O92—Ca12	118.91 (10)
O71^xvi—Ca31—O93^i	163.99 (9)	Ca33^xv—O92—Ca12	103.86 (9)
O71^xvi—Ca31—O21^xvi	77.81 (9)	Te33—O93—Ca31^i	140.08 (13)
O93^i—Ca31—O21^xvi	97.80 (9)	Te33—O93—Ca31	109.64 (12)
O71^xvi—Ca31—O93	108.82 (9)	Ca31^i—O93—Ca31	103.10 (10)

Symmetry codes: (i) −x, −y, −z; (ii) x, y, z−1; (iii) −x+1, −y, −z; (iv) −x, −y+1, −z; (v) x+1, y−1, z−1; (vi) x, y+1, z−1; (vii) −x, −y, −z+1; (viii) x, y, z+1; (ix) x−1, y+1, z+1; (x) −x, −y−1, −z+1; (xi) −x, −y+1, −z+1; (xii) x−1, y+1, z; (xiii) −x−1, −y+2, −z+1; (xiv) x, y+1, z; (xv) −x+1, −y−1, −z; (xvi) x, y−1, z; (xvii) x+1, y−1, z; (xviii) x, y−1, z+1.

(bprime-CaTeO3-275) calcium(II) tellurium(IV) oxide - beta prime

Crystal data

CaO3Te	Z = 18
Mr = 215.68	F(000) = 1728
Triclinic, P1	Dx = 4.354 Mg m^−3
a = 25.6215 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 10.3933 (2) Å	Cell parameters from 25213 reflections
c = 11.2481 (2) Å	θ = 2.1–36.2°
α = 108.604 (9)°	µ = 10.39 mm^−1
β = 112.393 (13)°	T = 275 K
γ = 32.319 (1)°	Fragment, colourless
V = 1480.59 (5) Å^3	0.12 × 0.08 × 0.03 mm

Data collection

Nonius Kappa-CCD diffractometer	13485 independent reflections
Radiation source: fine-focus sealed tube	10052 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.047
ω–scans	θmax = 36.2°, θmin = 2.1°
Absorption correction: multi-scan HKL-SCALEPACK (Otwinowsky & Minor, 2003)	h = −41→40
Tmin = 0.369, Tmax = 0.781	k = −17→17
25213 measured reflections	l = −18→18

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.034	w = 1/[σ^2(Fo^2) + (0.021P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.068	(Δ/σ)max = 0.004
S = 1.01	Δρmax = 2.40 e Å^−3
13485 reflections	Δρmin = −2.12 e Å^−3
407 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00085 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Te11	0.213527 (18)	0.18719 (4)	−0.23810 (2)	0.01029 (5)
Te12	0.547381 (17)	0.19010 (4)	−0.27497 (2)	0.00894 (5)
Te13	−0.141718 (17)	0.23844 (4)	0.73150 (2)	0.00851 (5)
Te21	0.028790 (19)	−0.27924 (5)	0.48238 (2)	0.01276 (5)
Te22	0.353446 (19)	−0.19023 (5)	0.47736 (2)	0.01321 (5)
Te23	−0.307515 (18)	0.70945 (4)	0.44468 (2)	0.01047 (5)
Te31	0.166203 (18)	0.29231 (4)	0.18874 (2)	0.00961 (5)
Te32	0.484374 (17)	−0.71586 (4)	0.16415 (2)	0.00881 (5)
Te33	−0.135518 (18)	0.20484 (4)	0.17816 (2)	0.00954 (5)
Ca11	−0.08144 (6)	−0.27329 (13)	0.12007 (7)	0.01162 (15)
Ca12	0.24491 (6)	−0.19030 (13)	0.14120 (8)	0.01207 (15)
Ca13	0.59098 (5)	−0.24723 (13)	0.13901 (7)	0.01082 (14)
Ca21	−0.07698 (6)	−0.24974 (13)	0.62743 (7)	0.01154 (15)
Ca22	0.26423 (6)	−0.27067 (13)	0.58572 (7)	0.01073 (14)
Ca23	−0.43682 (6)	0.78092 (13)	0.61312 (7)	0.01119 (14)
Ca31	0.02706 (6)	−0.24119 (13)	−0.03523 (7)	0.01114 (14)
Ca32	0.36619 (5)	−0.25521 (13)	−0.03338 (7)	0.00980 (14)
Ca33	0.67453 (5)	−0.25576 (13)	−0.05517 (7)	0.00966 (14)
O11	0.2297 (2)	−0.0248 (5)	−0.2313 (3)	0.0135 (5)
O12	0.54063 (19)	0.0478 (5)	−0.2250 (3)	0.0131 (5)
O13	−0.12039 (19)	0.0438 (4)	0.7921 (2)	0.0113 (5)
O21	0.08570 (19)	0.4643 (4)	−0.2025 (3)	0.0146 (6)
O22	0.43455 (19)	0.4004 (4)	−0.4075 (2)	0.0125 (5)
O23	−0.17838 (19)	0.4393 (5)	0.8751 (3)	0.0137 (6)
O31	0.2929 (2)	0.0980 (5)	−0.0742 (3)	0.0165 (6)
O32	0.49999 (19)	0.4094 (4)	−0.1384 (2)	0.0137 (6)
O33	−0.26654 (19)	0.4335 (5)	0.6247 (3)	0.0148 (6)
O41	0.0002 (2)	−0.2699 (5)	0.3061 (3)	0.0215 (7)
O42	0.3685 (2)	−0.3277 (6)	0.3173 (3)	0.0347 (9)
O43	−0.4000 (2)	0.9470 (5)	0.3196 (3)	0.0164 (6)
O51	0.0606 (2)	−0.5055 (5)	0.5146 (3)	0.0195 (6)
O52	0.2451 (2)	−0.0619 (5)	0.4909 (3)	0.0160 (6)
O53	−0.29918 (19)	0.5144 (5)	0.3289 (3)	0.0136 (6)
O61	−0.0974 (2)	−0.0269 (5)	0.5168 (3)	0.0185 (6)
O62	0.2871 (2)	0.0857 (6)	0.4312 (3)	0.0271 (7)
O63	−0.40732 (19)	0.8901 (4)	0.5253 (3)	0.0124 (5)
O71	0.05739 (18)	0.5182 (4)	0.0545 (2)	0.0103 (5)
O72	0.38515 (19)	−0.4856 (4)	0.0285 (2)	0.0118 (5)
O73	−0.2543 (2)	0.5052 (5)	0.1022 (3)	0.0192 (6)
O81	0.2401 (2)	0.0279 (5)	0.0771 (3)	0.0164 (6)
O82	0.54538 (18)	−0.9706 (4)	0.0497 (2)	0.0110 (5)
O83	−0.1403 (2)	0.0404 (5)	0.0630 (3)	0.0199 (6)
O91	0.1139 (2)	0.2488 (5)	0.2142 (3)	0.0140 (6)
O92	0.3953 (2)	−0.6575 (5)	0.1835 (3)	0.0139 (6)
O93	−0.04552 (19)	0.0924 (5)	0.1091 (3)	0.0145 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te11	0.00989 (11)	0.00991 (11)	0.01050 (12)	−0.00790 (10)	0.00286 (9)	0.00005 (9)
Te12	0.00835 (11)	0.00953 (11)	0.00814 (11)	−0.00724 (10)	0.00169 (8)	0.00014 (8)
Te13	0.00768 (10)	0.00788 (10)	0.00842 (11)	−0.00613 (10)	0.00162 (8)	0.00033 (8)
Te21	0.01231 (12)	0.01573 (12)	0.01024 (12)	−0.01180 (11)	0.00279 (9)	−0.00150 (9)
Te22	0.01309 (12)	0.01574 (12)	0.01100 (12)	−0.01226 (11)	0.00167 (9)	−0.00044 (9)
Te23	0.00848 (11)	0.00941 (11)	0.01061 (12)	−0.00686 (10)	0.00145 (9)	0.00096 (9)
Te31	0.00933 (11)	0.00968 (11)	0.00977 (12)	−0.00775 (10)	0.00179 (9)	0.00077 (8)
Te32	0.00840 (11)	0.00843 (10)	0.00936 (12)	−0.00690 (10)	0.00184 (8)	0.00014 (8)
Te33	0.00831 (11)	0.00845 (10)	0.00918 (12)	−0.00645 (10)	0.00152 (9)	0.00055 (8)
Ca11	0.0129 (4)	0.0119 (3)	0.0126 (4)	−0.0105 (3)	0.0047 (3)	−0.0019 (3)
Ca12	0.0100 (3)	0.0113 (3)	0.0133 (4)	−0.0084 (3)	0.0020 (3)	0.0014 (3)
Ca13	0.0101 (3)	0.0107 (3)	0.0104 (4)	−0.0082 (3)	0.0027 (3)	0.0001 (3)
Ca21	0.0106 (3)	0.0099 (3)	0.0106 (4)	−0.0076 (3)	0.0027 (3)	0.0007 (3)
Ca22	0.0117 (3)	0.0100 (3)	0.0097 (4)	−0.0089 (3)	0.0012 (3)	0.0008 (3)
Ca23	0.0101 (3)	0.0121 (3)	0.0091 (4)	−0.0088 (3)	0.0016 (3)	0.0005 (3)
Ca31	0.0118 (3)	0.0101 (3)	0.0106 (4)	−0.0091 (3)	0.0002 (3)	0.0017 (3)
Ca32	0.0092 (3)	0.0086 (3)	0.0101 (4)	−0.0069 (3)	0.0031 (3)	−0.0004 (3)
Ca33	0.0086 (3)	0.0091 (3)	0.0106 (4)	−0.0071 (3)	0.0021 (3)	0.0004 (3)
O11	0.0158 (14)	0.0148 (13)	0.0117 (14)	−0.0134 (13)	0.0026 (11)	−0.0016 (10)
O12	0.0106 (13)	0.0127 (13)	0.0143 (14)	−0.0087 (12)	0.0028 (11)	0.0025 (10)
O13	0.0124 (13)	0.0124 (12)	0.0128 (14)	−0.0110 (12)	−0.0005 (10)	0.0032 (10)
O21	0.0114 (13)	0.0106 (13)	0.0164 (15)	−0.0076 (12)	0.0066 (11)	−0.0017 (11)
O22	0.0093 (12)	0.0092 (12)	0.0113 (13)	−0.0067 (11)	−0.0004 (10)	0.0017 (10)
O23	0.0132 (13)	0.0122 (13)	0.0125 (14)	−0.0103 (12)	0.0043 (11)	−0.0033 (10)
O31	0.0198 (15)	0.0211 (15)	0.0126 (14)	−0.0184 (14)	−0.0033 (11)	0.0041 (11)
O32	0.0112 (13)	0.0102 (12)	0.0126 (14)	−0.0078 (12)	0.0048 (11)	−0.0034 (10)
O33	0.0084 (12)	0.0121 (13)	0.0106 (14)	−0.0067 (12)	−0.0005 (10)	0.0013 (10)
O41	0.0215 (16)	0.0253 (16)	0.0103 (15)	−0.0182 (15)	0.0039 (12)	−0.0009 (12)
O42	0.0167 (16)	0.0310 (19)	0.0218 (18)	−0.0161 (16)	0.0051 (14)	−0.0110 (14)
O43	0.0194 (15)	0.0146 (13)	0.0100 (14)	−0.0134 (13)	−0.0013 (11)	0.0045 (11)
O51	0.0242 (16)	0.0154 (14)	0.0158 (15)	−0.0153 (14)	0.0077 (12)	−0.0016 (11)
O52	0.0132 (13)	0.0152 (13)	0.0210 (16)	−0.0112 (12)	0.0005 (11)	0.0072 (11)
O53	0.0151 (13)	0.0131 (13)	0.0120 (14)	−0.0117 (12)	0.0014 (11)	0.0011 (10)
O61	0.0098 (13)	0.0136 (14)	0.0197 (16)	−0.0077 (12)	0.0048 (11)	−0.0025 (11)
O62	0.0372 (19)	0.0377 (19)	0.0264 (18)	−0.0348 (18)	−0.0046 (15)	0.0113 (15)
O63	0.0109 (13)	0.0099 (12)	0.0154 (14)	−0.0080 (12)	0.0052 (11)	−0.0011 (10)
O71	0.0099 (12)	0.0101 (12)	0.0089 (13)	−0.0078 (11)	−0.0006 (10)	0.0036 (10)
O72	0.0104 (12)	0.0100 (12)	0.0117 (13)	−0.0079 (11)	0.0006 (10)	0.0021 (10)
O73	0.0104 (13)	0.0114 (13)	0.0232 (17)	−0.0054 (12)	0.0030 (12)	0.0077 (12)
O81	0.0162 (14)	0.0084 (12)	0.0223 (16)	−0.0088 (12)	0.0125 (12)	−0.0058 (11)
O82	0.0102 (12)	0.0069 (11)	0.0088 (13)	−0.0057 (11)	0.0036 (10)	−0.0012 (9)
O83	0.0235 (16)	0.0203 (15)	0.0178 (16)	−0.0194 (14)	−0.0033 (12)	0.0047 (12)
O91	0.0184 (14)	0.0190 (14)	0.0142 (14)	−0.0167 (13)	0.0075 (11)	−0.0032 (11)
O92	0.0172 (14)	0.0198 (14)	0.0142 (14)	−0.0165 (13)	0.0036 (11)	0.0011 (11)
O93	0.0104 (13)	0.0162 (13)	0.0188 (15)	−0.0109 (12)	0.0042 (11)	0.0006 (11)

Geometric parameters (Å, º)

Te11—O31	1.856 (3)	Ca12—O92	2.666 (3)
Te11—O21	1.871 (3)	Ca12—Te33^i	3.6716 (10)
Te11—O11	1.890 (3)	Ca12—Ca21^vii	3.7258 (13)
Te11—Ca32	3.3525 (11)	Ca13—O53^xvii	2.373 (3)
Te11—Ca11^i	3.4006 (8)	Ca13—O73^xvii	2.415 (3)
Te11—Ca22^ii	3.7089 (9)	Ca13—O82^xv	2.426 (3)
Te11—Ca33^iii	3.7897 (10)	Ca13—O82^xiv	2.431 (3)
Te12—O22	1.864 (3)	Ca13—O12^iii	2.448 (3)
Te12—O32	1.881 (3)	Ca13—O43^xvii	2.464 (3)
Te12—O12	1.889 (3)	Ca13—O72^xv	2.510 (3)
Te12—Ca32^iii	3.5460 (9)	Ca13—Te32^xv	3.3021 (9)
Te12—Ca23^iv	3.6962 (10)	Ca13—Te23^xvii	3.3141 (10)
Te12—Ca33	3.7226 (10)	Ca13—Te32^xiv	3.4839 (8)
Te12—Ca23^v	3.7279 (8)	Ca13—Ca33	3.5327 (11)
Te12—Ca22^vi	3.8365 (11)	Ca13—Ca33^iii	3.5561 (11)
Te13—O33	1.857 (3)	Ca21—O51^x	2.305 (3)
Te13—O23	1.881 (3)	Ca21—O91^vii	2.308 (3)
Te13—O13	1.893 (2)	Ca21—O52^vii	2.371 (3)
Te13—Ca31^vii	3.5687 (10)	Ca21—O13	2.490 (3)
Te13—Ca22^vii	3.6261 (10)	Ca21—O61	2.545 (3)
Te13—Ca21	3.6510 (8)	Ca21—O21^xviii	2.545 (3)
Te13—Ca31^viii	3.7013 (11)	Ca21—O51	2.553 (3)
Te13—Ca33^ix	3.7798 (11)	Ca21—Ca22^vii	3.6975 (13)
Te21—O41	1.837 (3)	Ca21—Ca12^vii	3.7257 (13)
Te21—O51	1.846 (3)	Ca21—Ca31^viii	3.7402 (12)
Te21—O61	1.859 (3)	Ca22—O53^vii	2.282 (3)
Te21—Ca21	3.4270 (8)	Ca22—O61^vii	2.311 (3)
Te21—Ca21^x	3.7557 (9)	Ca22—O52	2.318 (3)
Te22—O42	1.841 (3)	Ca22—O22^xviii	2.331 (3)
Te22—O62	1.850 (3)	Ca22—O11^viii	2.400 (3)
Te22—O52	1.854 (3)	Ca22—O33^vii	2.419 (3)
Te22—Ca22	3.6623 (8)	Ca22—Te23^vii	3.5901 (8)
Te22—Ca12	3.7444 (10)	Ca22—Ca23^vii	3.6072 (13)
Te23—O63	1.858 (3)	Ca22—Te13^vii	3.6261 (10)
Te23—O43	1.866 (3)	Ca22—Ca21^vii	3.6975 (13)
Te23—O53	1.909 (3)	Ca22—Te11^viii	3.7088 (9)
Te23—O62^xi	2.487 (3)	Ca23—O33	2.309 (3)
Te23—Ca13^xii	3.3141 (10)	Ca23—O63	2.360 (3)
Te23—Ca23^xiii	3.4201 (8)	Ca23—O63^xiii	2.375 (3)
Te23—Ca22^vii	3.5902 (8)	Ca23—O92^vii	2.392 (3)
Te31—O91	1.866 (3)	Ca23—O22^iv	2.457 (3)
Te31—O81	1.879 (3)	Ca23—O12^ix	2.493 (3)
Te31—O71	1.886 (2)	Ca23—O43^xiii	2.668 (3)
Te31—Ca11^xiv	3.3634 (9)	Ca23—Te23^xiii	3.4200 (8)
Te31—Ca11^i	3.3706 (9)	Ca23—Ca22^vii	3.6073 (13)
Te31—Ca12	3.3949 (8)	Ca23—Te32^vii	3.6080 (8)
Te31—Ca31^xiv	3.7816 (10)	Ca23—Ca33^ix	3.6283 (12)
Te32—O82	1.864 (2)	Ca23—Te12^iv	3.6961 (10)
Te32—O92	1.892 (3)	Ca31—O71^xvi	2.367 (3)
Te32—O72	1.900 (3)	Ca31—O93^i	2.379 (3)
Te32—Ca12	3.2551 (8)	Ca31—O21^xvi	2.424 (3)
Te32—Ca13^xv	3.3021 (9)	Ca31—O93	2.435 (3)
Te32—Ca13^xvi	3.4838 (8)	Ca31—O13^ii	2.447 (3)
Te32—Ca23^vii	3.6080 (8)	Ca31—O23^vii	2.463 (3)
Te32—Ca32	3.7664 (9)	Ca31—O83	2.916 (3)
Te33—O73	1.844 (3)	Ca31—Te13^vii	3.5687 (10)
Te33—O83	1.853 (3)	Ca31—Te13^ii	3.7013 (11)
Te33—O93	1.876 (3)	Ca31—Ca21^ii	3.7402 (12)
Te33—Ca31	3.5332 (11)	Ca31—Ca31^i	3.7733 (15)
Te33—Ca12^i	3.6716 (10)	Ca32—O81	2.301 (3)
Te33—Ca13^xii	3.6784 (8)	Ca32—O72	2.301 (3)
Te33—Ca11	3.7446 (8)	Ca32—O32^xvi	2.358 (3)
Ca11—O41	2.345 (3)	Ca32—O32^iii	2.387 (3)
Ca11—O83	2.368 (3)	Ca32—O31	2.446 (3)
Ca11—O71^i	2.407 (3)	Ca32—O11	2.497 (3)
Ca11—O71^xvi	2.418 (3)	Ca32—Te12^iii	3.5461 (9)
Ca11—O21^i	2.536 (3)	Ca32—Ca32^xv	3.6078 (15)
Ca11—O11^i	2.617 (3)	Ca32—Ca11^i	3.8230 (11)
Ca11—O81^i	2.677 (3)	Ca33—O82^xiv	2.301 (3)
Ca11—O91^xvi	2.853 (3)	Ca33—O73^xvii	2.307 (3)
Ca11—Te31^xvi	3.3634 (9)	Ca33—O23^v	2.311 (3)
Ca11—Te31^i	3.3706 (9)	Ca33—O31^iii	2.316 (3)
Ca11—Te11^i	3.4005 (8)	Ca33—O12	2.435 (3)
Ca12—O42	2.317 (3)	Ca33—O92^xv	2.454 (3)
Ca12—O83^i	2.329 (3)	Ca33—Ca13^iii	3.5563 (11)
Ca12—O13^vii	2.438 (3)	Ca33—Ca23^v	3.6284 (12)
Ca12—O81	2.487 (3)	Ca33—Te13^v	3.7797 (11)
Ca12—O72	2.507 (3)	Ca33—Te11^iii	3.7897 (10)
Ca12—O91	2.566 (3)
O31—Te11—O21	101.01 (12)	O71^xvi—Ca31—O21^xvi	77.90 (9)
O31—Te11—O11	91.91 (12)	O93^i—Ca31—O21^xvi	97.86 (10)
O21—Te11—O11	95.22 (12)	O71^xvi—Ca31—O93	108.81 (9)
O22—Te12—O32	99.78 (11)	O93^i—Ca31—O93	76.76 (10)
O22—Te12—O12	103.99 (11)	O21^xvi—Ca31—O93	172.15 (9)
O32—Te12—O12	97.01 (12)	O71^xvi—Ca31—O13^ii	119.47 (9)
O33—Te13—O23	100.92 (11)	O93^i—Ca31—O13^ii	74.54 (9)
O33—Te13—O13	96.53 (12)	O21^xvi—Ca31—O13^ii	82.92 (9)
O23—Te13—O13	99.20 (11)	O93—Ca31—O13^ii	90.08 (9)
O41—Te21—O51	103.74 (13)	O71^xvi—Ca31—O23^vii	84.99 (9)
O41—Te21—O61	102.20 (13)	O93^i—Ca31—O23^vii	81.51 (9)
O51—Te21—O61	91.92 (13)	O21^xvi—Ca31—O23^vii	105.89 (9)
O42—Te22—O62	98.63 (15)	O93—Ca31—O23^vii	79.20 (9)
O42—Te22—O52	99.34 (14)	O13^ii—Ca31—O23^vii	155.46 (9)
O62—Te22—O52	99.17 (13)	O71^xvi—Ca31—O83	66.92 (8)
O63—Te23—O43	91.67 (12)	O93^i—Ca31—O83	127.03 (9)
O63—Te23—O53	102.86 (11)	O21^xvi—Ca31—O83	120.08 (9)
O43—Te23—O53	91.91 (11)	O93—Ca31—O83	60.94 (8)
O63—Te23—O62^xi	91.47 (11)	O13^ii—Ca31—O83	75.13 (8)
O43—Te23—O62^xi	86.54 (11)	O23^vii—Ca31—O83	116.94 (9)
O53—Te23—O62^xi	165.63 (11)	O81—Ca32—O72	80.04 (9)
O63—Te23—Ca13^xii	101.63 (8)	O81—Ca32—O32^xvi	169.99 (10)
O91—Te31—O81	90.74 (12)	O72—Ca32—O32^xvi	89.95 (9)
O91—Te31—O71	94.09 (11)	O81—Ca32—O32^iii	99.56 (10)
O81—Te31—O71	93.73 (12)	O72—Ca32—O32^iii	91.92 (10)
O82—Te32—O92	95.88 (12)	O32^xvi—Ca32—O32^iii	81.02 (10)
O82—Te32—O72	92.27 (11)	O81—Ca32—O31	80.73 (10)
O92—Te32—O72	89.74 (11)	O72—Ca32—O31	160.33 (10)
O73—Te33—O83	98.42 (13)	O32^xvi—Ca32—O31	109.22 (10)
O73—Te33—O93	100.16 (12)	O32^iii—Ca32—O31	95.33 (9)
O83—Te33—O93	94.83 (13)	O81—Ca32—O11	86.02 (10)
O41—Ca11—O83	80.86 (10)	O72—Ca32—O11	108.41 (9)
O41—Ca11—O71^i	144.50 (10)	O32^xvi—Ca32—O11	96.89 (9)
O83—Ca11—O71^i	115.83 (9)	O32^iii—Ca32—O11	159.59 (10)
O41—Ca11—O71^xvi	76.71 (10)	O31—Ca32—O11	66.02 (9)
O83—Ca11—O71^xvi	76.07 (9)	O81—Ca32—Te11	87.16 (7)
O71^i—Ca11—O71^xvi	77.56 (10)	O82^xiv—Ca33—O73^xvii	80.45 (9)
O41—Ca11—O21^i	101.72 (10)	O82^xiv—Ca33—O23^v	169.95 (10)
O83—Ca11—O21^i	157.33 (10)	O73^xvii—Ca33—O23^v	92.88 (10)
O71^i—Ca11—O21^i	75.03 (9)	O82^xiv—Ca33—O31^iii	81.51 (10)
O71^xvi—Ca11—O21^i	126.56 (9)	O73^xvii—Ca33—O31^iii	95.90 (10)
O41—Ca11—O11^i	89.14 (10)	O23^v—Ca33—O31^iii	91.78 (10)
O83—Ca11—O11^i	92.46 (10)	O82^xiv—Ca33—O12	81.92 (9)
O71^i—Ca11—O11^i	119.23 (9)	O73^xvii—Ca33—O12	154.38 (10)
O71^xvi—Ca11—O11^i	162.92 (9)	O23^v—Ca33—O12	106.72 (9)
O21^i—Ca11—O11^i	65.23 (8)	O31^iii—Ca33—O12	99.72 (10)
O41—Ca11—O81^i	148.25 (10)	O82^xiv—Ca33—O92^xv	87.22 (9)
O83—Ca11—O81^i	71.83 (9)	O73^xvii—Ca33—O92^xv	86.31 (10)
O71^i—Ca11—O81^i	65.16 (8)	O23^v—Ca33—O92^xv	99.93 (9)
O71^xvi—Ca11—O81^i	110.92 (9)	O31^iii—Ca33—O92^xv	167.97 (10)
O21^i—Ca11—O81^i	97.65 (9)	O12—Ca33—O92^xv	74.38 (9)
O11^i—Ca11—O81^i	76.44 (8)	Te11—O11—Ca22^ii	119.18 (12)
O41—Ca11—O91^xvi	69.45 (9)	Te11—O11—Ca32	98.72 (11)
O83—Ca11—O91^xvi	132.77 (9)	Ca22^ii—O11—Ca32	114.42 (10)
O71^i—Ca11—O91^xvi	77.04 (8)	Te11—O11—Ca11^i	96.62 (10)
O71^xvi—Ca11—O91^xvi	62.14 (8)	Ca22^ii—O11—Ca11^i	125.85 (11)
O21^i—Ca11—O91^xvi	67.46 (8)	Ca32—O11—Ca11^i	96.72 (9)
O11^i—Ca11—O91^xvi	121.89 (8)	Te12—O12—Ca33	118.26 (13)
O81^i—Ca11—O91^xvi	141.98 (8)	Te12—O12—Ca13^iii	127.94 (12)
O42—Ca12—O83^i	160.80 (12)	Ca33—O12—Ca13^iii	93.47 (9)
O42—Ca12—O13^vii	110.53 (11)	Te12—O12—Ca23^v	115.87 (12)
O83^i—Ca12—O13^vii	87.28 (10)	Ca33—O12—Ca23^v	94.81 (9)
O42—Ca12—O81	86.40 (12)	Ca13^iii—O12—Ca23^v	99.75 (10)
O83^i—Ca12—O81	76.08 (10)	Te13—O13—Ca12^vii	125.35 (12)
O13^vii—Ca12—O81	131.32 (9)	Te13—O13—Ca31^viii	116.49 (12)
O42—Ca12—O72	81.31 (10)	Ca12^vii—O13—Ca31^viii	101.72 (9)
O83^i—Ca12—O72	85.96 (10)	Te13—O13—Ca21	112.08 (12)
O13^vii—Ca12—O72	152.18 (9)	Ca12^vii—O13—Ca21	98.20 (9)
O81—Ca12—O72	72.69 (8)	Ca31^viii—O13—Ca21	98.50 (9)
O42—Ca12—O91	92.16 (10)	Te11—O21—Ca31^xiv	128.40 (14)
O83^i—Ca12—O91	87.11 (10)	Te11—O21—Ca11^i	99.90 (11)
O13^vii—Ca12—O91	70.23 (9)	Ca31^xiv—O21—Ca11^i	99.69 (10)
O81—Ca12—O91	63.62 (8)	Te11—O21—Ca21^vi	124.55 (13)
O72—Ca12—O91	136.16 (9)	Ca31^xiv—O21—Ca21^vi	97.61 (9)
O42—Ca12—O92	68.77 (11)	Ca11^i—O21—Ca21^vi	100.71 (10)
O83^i—Ca12—O92	117.33 (10)	Te12—O22—Ca22^vi	131.96 (13)
O13^vii—Ca12—O92	97.69 (8)	Te12—O22—Ca23^iv	116.95 (12)
O81—Ca12—O92	130.68 (9)	Ca22^vi—O22—Ca23^iv	97.73 (10)
O72—Ca12—O92	62.19 (8)	Te13—O23—Ca33^ix	128.44 (13)
O91—Ca12—O92	152.83 (9)	Te13—O23—Ca31^vii	109.72 (11)
O53^xvii—Ca13—O73^xvii	81.23 (9)	Ca33^ix—O23—Ca31^vii	117.86 (11)
O53^xvii—Ca13—O82^xv	159.11 (10)	Te11—O31—Ca33^iii	130.24 (13)
O73^xvii—Ca13—O82^xv	114.22 (9)	Te11—O31—Ca32	101.53 (11)
O53^xvii—Ca13—O82^xiv	133.84 (9)	Ca33^iii—O31—Ca32	128.09 (12)
O73^xvii—Ca13—O82^xiv	75.76 (9)	Te12—O32—Ca32^xiv	147.19 (14)
O82^xv—Ca13—O82^xiv	66.09 (11)	Te12—O32—Ca32^iii	111.82 (12)
O53^xvii—Ca13—O12^iii	85.19 (9)	Ca32^xiv—O32—Ca32^iii	98.98 (10)
O73^xvii—Ca13—O12^iii	166.39 (9)	Te13—O33—Ca23	144.92 (14)
O82^xv—Ca13—O12^iii	79.17 (9)	Te13—O33—Ca22^vii	115.35 (12)
O82^xiv—Ca13—O12^iii	113.72 (9)	Ca23—O33—Ca22^vii	99.43 (10)
O53^xvii—Ca13—O43^xvii	68.23 (9)	Te21—O41—Ca11	142.25 (16)
O73^xvii—Ca13—O43^xvii	89.56 (10)	Te22—O42—Ca12	128.09 (15)
O82^xv—Ca13—O43^xvii	123.24 (9)	Te23—O43—Ca13^xii	98.96 (11)
O82^xiv—Ca13—O43^xvii	72.10 (9)	Te23—O43—Ca23^xiii	96.34 (11)
O12^iii—Ca13—O43^xvii	84.52 (10)	Ca13^xii—O43—Ca23^xiii	94.75 (10)
O53^xvii—Ca13—O72^xv	103.43 (9)	Te21—O51—Ca21^x	129.25 (14)
O73^xvii—Ca13—O72^xv	82.93 (10)	Te21—O51—Ca21	101.13 (11)
O82^xv—Ca13—O72^xv	66.67 (8)	Ca21^x—O51—Ca21	106.94 (12)
O82^xiv—Ca13—O72^xv	112.57 (9)	Te22—O52—Ca22	122.37 (13)
O12^iii—Ca13—O72^xv	101.24 (9)	Te22—O52—Ca21^vii	130.82 (13)
O43^xvii—Ca13—O72^xv	169.65 (9)	Ca22—O52—Ca21^vii	104.10 (11)
O51^x—Ca21—O91^vii	96.94 (10)	Te23—O53—Ca22^vii	117.59 (12)
O51^x—Ca21—O52^vii	83.15 (10)	Te23—O53—Ca13^xii	100.86 (11)
O91^vii—Ca21—O52^vii	92.94 (10)	Ca22^vii—O53—Ca13^xii	132.73 (12)
O51^x—Ca21—O13	168.64 (10)	Te21—O61—Ca22^vii	141.30 (15)
O91^vii—Ca21—O13	73.67 (9)	Te21—O61—Ca21	101.02 (11)
O52^vii—Ca21—O13	90.85 (9)	Ca22^vii—O61—Ca21	99.06 (11)
O51^x—Ca21—O61	111.22 (10)	Te22—O62—Te23^xi	127.26 (15)
O91^vii—Ca21—O61	147.60 (10)	Te23—O63—Ca23	131.61 (12)
O52^vii—Ca21—O61	75.52 (9)	Te23—O63—Ca23^xiii	107.15 (12)
O13—Ca21—O61	76.30 (9)	Ca23—O63—Ca23^xiii	103.84 (10)
O51^x—Ca21—O21^xviii	104.73 (10)	Te31—O71—Ca31^xiv	125.15 (13)
O91^vii—Ca21—O21^xviii	76.31 (9)	Te31—O71—Ca11^i	102.78 (11)
O52^vii—Ca21—O21^xviii	167.23 (9)	Ca31^xiv—O71—Ca11^i	105.13 (10)
O13—Ca21—O21^xviii	79.62 (9)	Te31—O71—Ca11^xiv	102.09 (11)
O61—Ca21—O21^xviii	109.94 (9)	Ca31^xiv—O71—Ca11^xiv	116.36 (10)
O51^x—Ca21—O51	73.06 (12)	Ca11^i—O71—Ca11^xiv	102.43 (10)
O91^vii—Ca21—O51	144.56 (10)	Te32—O72—Ca32	127.15 (13)
O52^vii—Ca21—O51	118.57 (10)	Te32—O72—Ca12	94.22 (10)
O13—Ca21—O51	118.29 (9)	Ca32—O72—Ca12	103.25 (10)
O61—Ca21—O51	63.01 (9)	Te32—O72—Ca13^xv	95.97 (10)
O21^xviii—Ca21—O51	73.79 (9)	Ca32—O72—Ca13^xv	116.98 (11)
O53^vii—Ca22—O61^vii	103.18 (10)	Ca12—O72—Ca13^xv	118.44 (11)
O53^vii—Ca22—O52	173.61 (10)	Te33—O73—Ca33^xii	143.28 (15)
O61^vii—Ca22—O52	81.25 (10)	Te33—O73—Ca13^xii	118.85 (13)
O53^vii—Ca22—O22^xviii	87.86 (9)	Ca33^xii—O73—Ca13^xii	96.81 (10)
O61^vii—Ca22—O22^xviii	154.19 (10)	Te31—O81—Ca32	149.57 (15)
O52—Ca22—O22^xviii	86.26 (10)	Te31—O81—Ca12	101.17 (11)
O53^vii—Ca22—O11^viii	100.08 (10)	Ca32—O81—Ca12	103.88 (10)
O61^vii—Ca22—O11^viii	93.72 (10)	Te31—O81—Ca11^i	93.79 (10)
O52—Ca22—O11^viii	84.09 (10)	Ca32—O81—Ca11^i	100.05 (10)
O22^xviii—Ca22—O11^viii	107.42 (10)	Ca12—O81—Ca11^i	96.85 (10)
O53^vii—Ca22—O33^vii	89.47 (10)	Te32—O82—Ca33^xvi	140.96 (14)
O61^vii—Ca22—O33^vii	75.55 (10)	Te32—O82—Ca13^xv	99.84 (10)
O52—Ca22—O33^vii	87.18 (10)	Ca33^xvi—O82—Ca13^xv	97.56 (9)
O22^xviii—Ca22—O33^vii	81.38 (9)	Te32—O82—Ca13^xvi	107.67 (11)
O11^viii—Ca22—O33^vii	167.11 (9)	Ca33^xvi—O82—Ca13^xvi	96.55 (9)
O33—Ca23—O63	75.45 (9)	Ca13^xv—O82—Ca13^xvi	113.91 (11)
O33—Ca23—O63^xiii	142.13 (10)	Te33—O83—Ca12^i	122.43 (13)
O63—Ca23—O63^xiii	76.16 (10)	Te33—O83—Ca11	124.61 (14)
O33—Ca23—O92^vii	85.54 (10)	Ca12^i—O83—Ca11	110.78 (12)
O63—Ca23—O92^vii	138.09 (10)	Te33—O83—Ca31	92.90 (11)
O63^xiii—Ca23—O92^vii	132.16 (10)	Ca12^i—O83—Ca31	91.80 (10)
O33—Ca23—O22^iv	81.01 (10)	Ca11—O83—Ca31	100.09 (10)
O63—Ca23—O22^iv	90.25 (9)	Te31—O91—Ca21^vii	141.98 (14)
O63^xiii—Ca23—O22^iv	74.56 (9)	Te31—O91—Ca12	98.76 (11)
O92^vii—Ca23—O22^iv	123.62 (9)	Ca21^vii—O91—Ca12	99.57 (10)
O33—Ca23—O12^ix	103.30 (10)	Te31—O91—Ca11^xiv	88.32 (10)
O63—Ca23—O12^ix	74.20 (9)	Ca21^vii—O91—Ca11^xiv	98.02 (9)
O63^xiii—Ca23—O12^ix	92.46 (9)	Ca12—O91—Ca11^xiv	140.60 (11)
O92^vii—Ca23—O12^ix	74.43 (9)	Te32—O92—Ca23^vii	114.24 (13)
O22^iv—Ca23—O12^ix	161.92 (9)	Te32—O92—Ca33^xv	134.93 (13)
O33—Ca23—O43^xiii	152.55 (9)	Ca23^vii—O92—Ca33^xv	96.95 (9)
O63—Ca23—O43^xiii	130.39 (9)	Te32—O92—Ca12	89.47 (10)
O63^xiii—Ca23—O43^xiii	63.65 (9)	Ca23^vii—O92—Ca12	118.69 (11)
O92^vii—Ca23—O43^xiii	68.73 (9)	Ca33^xv—O92—Ca12	103.68 (10)
O22^iv—Ca23—O43^xiii	104.88 (9)	Te33—O93—Ca31^i	140.02 (14)
O12^ix—Ca23—O43^xiii	79.52 (9)	Te33—O93—Ca31	109.43 (12)
O71^xvi—Ca31—O93^i	164.16 (9)	Ca31^i—O93—Ca31	103.24 (10)

Symmetry codes: (i) −x, −y, −z; (ii) x, y, z−1; (iii) −x+1, −y, −z; (iv) −x, −y+1, −z; (v) x+1, y−1, z−1; (vi) x, y+1, z−1; (vii) −x, −y, −z+1; (viii) x, y, z+1; (ix) x−1, y+1, z+1; (x) −x, −y−1, −z+1; (xi) −x, −y+1, −z+1; (xii) x−1, y+1, z; (xiii) −x−1, −y+2, −z+1; (xiv) x, y+1, z; (xv) −x+1, −y−1, −z; (xvi) x, y−1, z; (xvii) x+1, y−1, z; (xviii) x, y−1, z+1.

(g-CaTeO3) calcium(II) tellurium(IV) oxide - gamma

Crystal data

CaO3Te	F(000) = 1152
Mr = 215.68	Dx = 4.240 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
a = 8.4010 (17) Å	Cell parameters from 6059 reflections
b = 5.6913 (11) Å	θ = 2.6–30.5°
c = 22.680 (5) Å	µ = 10.12 mm^−1
β = 110.82 (3)°	T = 293 K
V = 1013.6 (3) Å^3	Fragment, colourless
Z = 12	0.10 × 0.08 × 0.05 mm

Data collection

Bruker SMART APEX CCD diffractometer	5987 independent reflections
Radiation source: fine-focus sealed tube	5480 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
ω scans	θmax = 30.5°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Bruker, 2004)	h = −11→12
Tmin = 0.431, Tmax = 0.632	k = −8→8
11577 measured reflections	l = −32→29

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.044	w = 1/[σ^2(Fo^2) + (0.0228P)^2 + 6.4447P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.099	(Δ/σ)max = 0.080
S = 1.20	Δρmax = 2.00 e Å^−3
5987 reflections	Δρmin = −1.74 e Å^−3
187 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
1 restraint	Absolute structure parameter: 0.00

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Te1A	0.3299 (2)	0.26796 (10)	0.12545 (8)	0.0098 (2)	0.802 (2)
Te2A	0.68594 (4)	0.25569 (5)	0.012147 (15)	0.01428 (9)
Te3A	0.74146 (6)	0.83509 (7)	0.16394 (2)	0.00783 (14)	0.802 (2)
Ca1A	0.99250 (18)	0.3423 (2)	0.18261 (7)	0.0107 (3)	0.802 (2)
Ca2A	0.01884 (13)	−0.23104 (16)	0.05842 (5)	0.01376 (18)
Ca3A	0.29504 (19)	−0.1733 (3)	0.22271 (7)	0.0093 (3)	0.802 (2)
O1A	0.1462 (7)	0.0884 (9)	0.1278 (2)	0.0121 (10)	0.802 (2)
O2A	0.2419 (8)	0.5475 (9)	0.1449 (3)	0.0174 (11)	0.802 (2)
O3A	0.4707 (7)	0.1572 (10)	0.2037 (3)	0.0152 (11)	0.802 (2)
O4A	0.7478 (5)	0.2327 (7)	0.09833 (18)	0.0235 (8)
O5A	0.8051 (5)	0.0127 (7)	−0.00745 (19)	0.0232 (8)
O6A	0.8303 (5)	0.4809 (7)	0.00209 (19)	0.0241 (8)
O7A	0.7825 (8)	0.5963 (9)	0.2221 (3)	0.0178 (11)	0.802 (2)
O8A	0.8466 (6)	1.0650 (9)	0.2245 (2)	0.0099 (9)	0.802 (2)
O9A	0.9257 (18)	0.7416 (8)	0.1439 (6)	0.017 (2)	0.802 (2)
Te1B	0.6701 (2)	0.73204 (10)	0.87455 (8)	0.0098 (2)	0.802 (2)
Te2B	0.31406 (4)	0.74431 (5)	0.987853 (15)	0.01428 (9)
Te3B	0.25854 (6)	0.16491 (7)	0.83606 (2)	0.00783 (14)	0.802 (2)
Ca1B	0.00750 (18)	0.6577 (2)	0.81739 (7)	0.0107 (3)	0.802 (2)
Ca2B	0.98116 (13)	1.23104 (16)	0.94158 (5)	0.01376 (18)
Ca3B	0.70496 (19)	1.1733 (3)	0.77729 (7)	0.0093 (3)	0.802 (2)
O1B	0.8538 (7)	0.9116 (9)	0.8722 (2)	0.0121 (10)	0.802 (2)
O2B	0.7581 (8)	0.4525 (9)	0.8551 (3)	0.0174 (11)	0.802 (2)
O3B	0.5293 (7)	0.8428 (10)	0.7963 (3)	0.0152 (11)	0.802 (2)
O4B	0.2522 (5)	0.7673 (7)	0.90167 (18)	0.0235 (8)
O5B	0.1949 (5)	0.9873 (7)	1.00745 (19)	0.0232 (8)
O6B	0.1697 (5)	0.5191 (7)	0.99791 (19)	0.0241 (8)
O7B	0.2175 (8)	0.4037 (9)	0.7779 (3)	0.0178 (11)	0.802 (2)
O8B	0.1534 (6)	−0.0650 (9)	0.7755 (2)	0.0099 (9)	0.802 (2)
O9B	0.0743 (18)	0.2584 (8)	0.8561 (6)	0.017 (2)	0.802 (2)
Te1C	0.3264 (10)	0.2728 (8)	0.1237 (4)	0.0112 (11)*	0.198 (2)
Te3C	0.7438 (5)	0.8345 (6)	0.16505 (18)	0.0275 (9)*	0.198 (2)
Ca1C	0.9934 (13)	0.338 (2)	0.1827 (5)	0.028 (2)	0.198 (2)
Ca3C	0.2981 (13)	−0.176 (2)	0.2228 (5)	0.025 (2)	0.198 (2)
O1C	0.144 (5)	0.086 (7)	0.126 (2)	0.029 (8)*	0.198 (2)
O2C	0.242 (5)	0.541 (7)	0.1495 (19)	0.025 (8)*	0.198 (2)
O3C	0.460 (5)	0.154 (7)	0.202 (2)	0.030 (9)*	0.198 (2)
O7C	0.793 (4)	0.601 (5)	0.2285 (16)	0.016 (6)*	0.198 (2)
O8C	0.844 (5)	1.054 (7)	0.2221 (19)	0.029 (8)*	0.198 (2)
O9C	0.922 (7)	0.734 (8)	0.135 (2)	0.010 (9)*	0.198 (2)
Te1D	0.3264 (10)	0.2728 (8)	−0.3763 (4)	0.0112 (11)*	0.198 (2)
Te3D	0.7438 (5)	0.8345 (6)	−0.33495 (18)	0.0275 (9)*	0.198 (2)
Ca1D	0.9934 (13)	0.338 (2)	−0.3173 (5)	0.028 (2)	0.198 (2)
Ca3D	0.2981 (13)	−0.176 (2)	−0.2772 (5)	0.025 (2)	0.198 (2)
O1D	0.144 (5)	0.086 (7)	−0.374 (2)	0.029 (8)*	0.198 (2)
O2D	0.242 (5)	0.541 (7)	−0.3505 (19)	0.025 (8)*	0.198 (2)
O3D	0.460 (5)	0.154 (7)	−0.298 (2)	0.030 (9)*	0.198 (2)
O7D	0.793 (4)	0.601 (5)	−0.2715 (16)	0.016 (6)*	0.198 (2)
O8D	0.844 (5)	1.054 (7)	−0.2779 (19)	0.029 (8)*	0.198 (2)
O9D	0.922 (7)	0.734 (8)	−0.365 (2)	0.010 (9)*	0.198 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te1A	0.0121 (3)	0.0077 (3)	0.0104 (3)	−0.00100 (18)	0.00502 (18)	−0.00129 (19)
Te2A	0.01324 (15)	0.01704 (16)	0.01130 (15)	0.00022 (10)	0.00280 (12)	−0.00015 (10)
Te3A	0.00979 (19)	0.0085 (2)	0.00502 (18)	−0.00106 (11)	0.00236 (12)	−0.00014 (11)
Ca1A	0.0136 (7)	0.0109 (7)	0.0079 (6)	−0.0008 (5)	0.0042 (5)	−0.0007 (4)
Ca2A	0.0163 (4)	0.0156 (4)	0.0093 (4)	−0.0016 (3)	0.0045 (3)	−0.0004 (3)
Ca3A	0.0142 (7)	0.0073 (8)	0.0075 (6)	0.0009 (5)	0.0053 (5)	−0.0001 (5)
O1A	0.012 (2)	0.0131 (19)	0.010 (2)	−0.0041 (14)	0.0034 (15)	−0.0042 (14)
O2A	0.028 (3)	0.0084 (18)	0.012 (2)	0.0088 (16)	0.0034 (18)	−0.0018 (15)
O3A	0.0108 (19)	0.020 (2)	0.013 (2)	−0.0049 (16)	0.0019 (16)	0.0028 (16)
O4A	0.024 (2)	0.032 (2)	0.0120 (18)	−0.0020 (16)	0.0037 (15)	−0.0011 (15)
O5A	0.032 (2)	0.0184 (17)	0.0210 (19)	0.0047 (15)	0.0120 (17)	0.0017 (14)
O6A	0.032 (2)	0.0175 (17)	0.023 (2)	−0.0094 (15)	0.0104 (17)	−0.0056 (14)
O7A	0.028 (3)	0.012 (2)	0.019 (2)	0.0004 (17)	0.014 (2)	0.0068 (16)
O8A	0.0109 (19)	0.0098 (18)	0.0084 (19)	−0.0008 (14)	0.0024 (15)	−0.0011 (13)
O9A	0.031 (4)	0.016 (3)	0.013 (4)	0.0069 (18)	0.018 (4)	0.0051 (17)
Te1B	0.0121 (3)	0.0077 (3)	0.0104 (3)	−0.00100 (18)	0.00502 (18)	−0.00129 (19)
Te2B	0.01324 (15)	0.01704 (16)	0.01130 (15)	0.00022 (10)	0.00280 (12)	−0.00015 (10)
Te3B	0.00979 (19)	0.0085 (2)	0.00502 (18)	−0.00106 (11)	0.00236 (12)	−0.00014 (11)
Ca1B	0.0136 (7)	0.0109 (7)	0.0079 (6)	−0.0008 (5)	0.0042 (5)	−0.0007 (4)
Ca2B	0.0163 (4)	0.0156 (4)	0.0093 (4)	−0.0016 (3)	0.0045 (3)	−0.0004 (3)
Ca3B	0.0142 (7)	0.0073 (8)	0.0075 (6)	0.0009 (5)	0.0053 (5)	−0.0001 (5)
O1B	0.012 (2)	0.0131 (19)	0.010 (2)	−0.0041 (14)	0.0034 (15)	−0.0042 (14)
O2B	0.028 (3)	0.0084 (18)	0.012 (2)	0.0088 (16)	0.0034 (18)	−0.0018 (15)
O3B	0.0108 (19)	0.020 (2)	0.013 (2)	−0.0049 (16)	0.0019 (16)	0.0028 (16)
O4B	0.024 (2)	0.032 (2)	0.0120 (18)	−0.0020 (16)	0.0037 (15)	−0.0011 (15)
O5B	0.032 (2)	0.0184 (17)	0.0210 (19)	0.0047 (15)	0.0120 (17)	0.0017 (14)
O6B	0.032 (2)	0.0175 (17)	0.023 (2)	−0.0094 (15)	0.0104 (17)	−0.0056 (14)
O7B	0.028 (3)	0.012 (2)	0.019 (2)	0.0004 (17)	0.014 (2)	0.0068 (16)
O8B	0.0109 (19)	0.0098 (18)	0.0084 (19)	−0.0008 (14)	0.0024 (15)	−0.0011 (13)
O9B	0.031 (4)	0.016 (3)	0.013 (4)	0.0069 (18)	0.018 (4)	0.0051 (17)
Ca1C	0.020 (5)	0.029 (6)	0.034 (6)	−0.007 (4)	0.007 (5)	0.001 (4)
Ca3C	0.020 (5)	0.030 (6)	0.021 (5)	−0.005 (4)	0.002 (4)	−0.009 (4)
Ca1D	0.020 (5)	0.029 (6)	0.034 (6)	−0.007 (4)	0.007 (5)	0.001 (4)
Ca3D	0.020 (5)	0.030 (6)	0.021 (5)	−0.005 (4)	0.002 (4)	−0.009 (4)

Geometric parameters (Å, º)

Te1A—O3A	1.859 (6)	Ca2B—Ca1B^iv	4.3674 (18)
Te1A—O1A	1.868 (5)	Ca3B—O7B^xvi	2.220 (5)
Te1A—O2A	1.872 (5)	Ca3B—O3B^xvi	2.292 (6)
Te1A—Ca3A	3.4231 (19)	Ca3B—O2B^iii	2.297 (5)
Te1A—Ca1A^i	3.537 (2)	Ca3B—O8B^xvii	2.467 (5)
Te1A—Ca3A^ii	3.766 (3)	Ca3B—O3B	2.521 (6)
Te1A—Ca2A	3.7924 (17)	Ca3B—O1B	2.550 (6)
Te1A—Ca2A^iii	3.8010 (17)	Ca3B—O9B^xi	3.019 (15)
Te2A—O6A	1.834 (4)	Ca3B—Ca1B^xi	3.639 (2)
Te2A—O4A	1.840 (4)	Ca3B—Ca1B^xvi	3.761 (2)
Te2A—O5A	1.852 (4)	Ca3B—Te1B^xvi	3.766 (3)
Te2A—Ca2A^iv	3.8092 (12)	O1B—Ca1B^iv	2.538 (5)
Te2A—Ca1A	3.840 (2)	O2B—Ca3B^vi	2.297 (5)
Te3A—O7A	1.838 (5)	O2B—Ca2B^vi	2.517 (6)
Te3A—O9A	1.841 (12)	O2B—Ca1B^iv	2.785 (6)
Te3A—O8A	1.875 (5)	O3B—Ca3B^xiii	2.292 (6)
Te3A—Ca1A^v	3.403 (2)	O5B—Ca2B^i	2.339 (4)
Te3A—Ca1A	3.4434 (16)	O6B—Ca2B^viii	2.322 (4)
Te3A—Ca1A^iii	3.5109 (16)	O7B—Ca3B^xiii	2.220 (5)
Ca1A—O4A	2.340 (4)	O7B—Ca1B^xiv	2.702 (6)
Ca1A—O8A^vi	2.392 (5)	O8B—Ca1B^vi	2.392 (5)
Ca1A—O8A^vii	2.419 (5)	O8B—Ca1B^xiv	2.418 (5)
Ca1A—O9A	2.429 (6)	O8B—Ca3B^xviii	2.467 (5)
Ca1A—O1A^iv	2.538 (5)	O9B—Ca2B^viii	2.339 (12)
Ca1A—O7A	2.669 (6)	O9B—Ca3B^viii	3.019 (14)
Ca1A—O7A^vii	2.702 (6)	Te1C—O2C	1.86 (4)
Ca1A—O2A^iv	2.785 (6)	Te1C—O3C	1.87 (4)
Ca1A—Te3A^vii	3.403 (2)	Te1C—O1C	1.88 (4)
Ca1A—Te3A^vi	3.5109 (16)	Te1C—Ca3C	3.465 (13)
Ca1A—Te1A^iv	3.537 (2)	Te1C—Ca1C^i	3.524 (12)
Ca2A—O6A^viii	2.322 (4)	Te1C—Ca3C^ii	3.788 (13)
Ca2A—O9A^viii	2.339 (12)	Te3C—O8C	1.78 (4)
Ca2A—O5A^i	2.339 (4)	Te3C—O7C	1.90 (3)
Ca2A—O1A	2.393 (5)	Te3C—O9C	1.94 (5)
Ca2A—O2A^vi	2.517 (6)	Te3C—Ca1C^v	3.373 (12)
Ca2A—Ca3A	3.637 (2)	Te3C—Ca1C	3.456 (12)
Ca2A—Ca1A^viii	3.7843 (18)	Te3C—Ca1C^iii	3.489 (11)
Ca2A—Te1A^vi	3.8010 (17)	Ca1C—O8C^vi	2.41 (4)
Ca2A—Te2A^i	3.8092 (12)	Ca1C—O8C^vii	2.44 (4)
Ca2A—Ca1A^i	4.3674 (18)	Ca1C—O9C	2.48 (5)
Ca3A—O7A^ix	2.220 (5)	Ca1C—O1C^iv	2.54 (4)
Ca3A—O3A^ix	2.292 (6)	Ca1C—O7C^vii	2.56 (4)
Ca3A—O2A^vi	2.297 (5)	Ca1C—O7C	2.72 (3)
Ca3A—O8A^x	2.467 (5)	Ca1C—O2C^iv	2.72 (4)
Ca3A—O3A	2.521 (6)	Ca1C—Te3C^vii	3.373 (12)
Ca3A—O1A	2.550 (6)	Ca1C—Te3C^vi	3.489 (11)
Ca3A—O9A^viii	3.019 (14)	Ca1C—Te1C^iv	3.524 (12)
Ca3A—Ca1A^viii	3.639 (2)	Ca1C—Ca3C^xi	3.658 (15)
Ca3A—Ca1A^ix	3.761 (2)	Ca3C—O7C^ix	2.21 (3)
Ca3A—Te1A^ix	3.766 (3)	Ca3C—O2C^vi	2.24 (4)
O1A—Ca1A^i	2.538 (5)	Ca3C—O3C^ix	2.35 (4)
O2A—Ca3A^iii	2.297 (5)	Ca3C—O3C	2.45 (4)
O2A—Ca2A^iii	2.517 (6)	Ca3C—O8C^x	2.53 (4)
O2A—Ca1A^i	2.785 (6)	Ca3C—O1C	2.58 (4)
O3A—Ca3A^ii	2.292 (6)	Ca3C—O9C^viii	3.12 (6)
O5A—Ca2A^iv	2.339 (4)	Ca3C—Ca1C^viii	3.658 (15)
O6A—Ca2A^xi	2.322 (4)	Ca3C—Ca1C^i	3.778 (16)
O7A—Ca3A^ii	2.220 (5)	Ca3C—Ca1C^ix	3.784 (15)
O7A—Ca1A^v	2.702 (6)	Ca3C—Te1C^ix	3.788 (13)
O8A—Ca1A^iii	2.392 (5)	O1C—Ca1C^i	2.54 (4)
O8A—Ca1A^v	2.418 (5)	O2C—Ca3C^iii	2.24 (4)
O8A—Ca3A^xii	2.467 (5)	O2C—Ca1C^i	2.72 (4)
O9A—Ca2A^xi	2.339 (12)	O3C—Ca3C^ii	2.35 (4)
O9A—Ca3A^xi	3.019 (14)	O7C—Ca3C^ii	2.21 (3)
Te1B—O3B	1.859 (6)	O7C—Ca1C^v	2.56 (4)
Te1B—O1B	1.868 (5)	O8C—Ca1C^iii	2.41 (4)
Te1B—O2B	1.872 (5)	O8C—Ca1C^v	2.44 (4)
Te1B—Ca3B	3.4231 (19)	O8C—Ca3C^xii	2.53 (4)
Te1B—Ca1B^iv	3.537 (2)	O9C—Ca3C^xi	3.12 (6)
Te1B—Ca3B^xiii	3.766 (3)	Te1D—O2D	1.86 (4)
Te1B—Ca2B	3.7924 (17)	Te1D—O3D	1.87 (4)
Te1B—Ca2B^vi	3.8010 (17)	Te1D—O1D	1.88 (4)
Te2B—O6B	1.834 (4)	Te1D—Ca3D	3.465 (13)
Te2B—O4B	1.840 (4)	Te1D—Ca1D^i	3.524 (12)
Te2B—O5B	1.852 (4)	Te1D—Ca3D^xix	3.788 (13)
Te2B—Ca2B^i	3.8092 (12)	Te3D—O8D	1.78 (4)
Te2B—Ca1B	3.840 (2)	Te3D—O7D	1.90 (3)
Te3B—O7B	1.838 (5)	Te3D—O9D	1.94 (5)
Te3B—O9B	1.841 (12)	Te3D—Ca1D^xx	3.373 (12)
Te3B—O8B	1.875 (5)	Te3D—Ca1D	3.456 (12)
Te3B—Ca1B^xiv	3.403 (2)	Te3D—Ca1D^iii	3.489 (11)
Te3B—Ca1B	3.4434 (16)	Ca1D—O8D^vi	2.41 (4)
Te3B—Ca1B^vi	3.5109 (16)	Ca1D—O8D^xxi	2.44 (4)
Ca1B—O4B	2.340 (4)	Ca1D—O9D	2.48 (5)
Ca1B—O8B^iii	2.392 (5)	Ca1D—O1D^iv	2.54 (4)
Ca1B—O8B^xv	2.418 (5)	Ca1D—O7D^xxi	2.56 (4)
Ca1B—O9B	2.429 (7)	Ca1D—O7D	2.72 (3)
Ca1B—O1B^i	2.538 (5)	Ca1D—O2D^iv	2.72 (4)
Ca1B—O7B	2.669 (6)	Ca1D—Te3D^xxi	3.373 (12)
Ca1B—O7B^xv	2.702 (6)	Ca1D—Te3D^vi	3.489 (11)
Ca1B—O2B^i	2.785 (6)	Ca1D—Te1D^iv	3.524 (12)
Ca1B—Te3B^xv	3.403 (2)	Ca1D—Ca3D^xi	3.658 (15)
Ca1B—Te3B^iii	3.5109 (16)	Ca3D—O7D^xxii	2.21 (3)
Ca1B—Te1B^i	3.537 (2)	Ca3D—O2D^vi	2.24 (4)
Ca2B—O6B^xi	2.322 (4)	Ca3D—O3D^xxii	2.35 (4)
Ca2B—O9B^xi	2.339 (12)	Ca3D—O3D	2.45 (4)
Ca2B—O5B^iv	2.339 (4)	Ca3D—O8D^xxiii	2.53 (4)
Ca2B—O1B	2.393 (5)	Ca3D—O1D	2.58 (4)
Ca2B—O2B^iii	2.517 (6)	Ca3D—O9D^viii	3.12 (6)
Ca2B—Ca3B	3.637 (2)	Ca3D—Ca1D^viii	3.658 (15)
Ca2B—Ca1B^xi	3.7843 (18)	Ca3D—Ca1D^i	3.778 (16)
Ca2B—Te1B^iii	3.8010 (17)	Ca3D—Ca1D^xxii	3.784 (15)
Ca2B—Te2B^iv	3.8092 (12)	Ca3D—Te1D^xxii	3.788 (13)
O3A—Te1A—O1A	92.2 (2)	Ca3A^iii—O2A—Ca2A^iii	98.04 (19)
O3A—Te1A—O2A	103.5 (3)	Te1A—O2A—Ca1A^i	96.9 (2)
O1A—Te1A—O2A	93.4 (2)	Ca3A^iii—O2A—Ca1A^i	90.94 (19)
O6A—Te2A—O4A	103.43 (18)	Ca2A^iii—O2A—Ca1A^i	90.93 (19)
O6A—Te2A—O5A	93.10 (18)	Te1A—O3A—Ca3A^ii	130.0 (3)
O4A—Te2A—O5A	103.27 (18)	Te1A—O3A—Ca3A	101.8 (2)
O7A—Te3A—O9A	90.2 (3)	Ca3A^ii—O3A—Ca3A	126.4 (2)
O7A—Te3A—O8A	94.1 (2)	Te2A—O4A—Ca1A	133.1 (2)
O9A—Te3A—O8A	99.4 (4)	Te2A—O5A—Ca2A^iv	130.3 (2)
O4A—Ca1A—O8A^vi	73.92 (16)	Te2A—O6A—Ca2A^xi	141.0 (2)
O4A—Ca1A—O8A^vii	155.24 (17)	Te3A—O7A—Ca3A^ii	153.8 (3)
O8A^vi—Ca1A—O8A^vii	101.90 (11)	Te3A—O7A—Ca1A	97.9 (2)
O4A—Ca1A—O9A	86.0 (3)	Ca3A^ii—O7A—Ca1A	100.2 (2)
O8A^vi—Ca1A—O9A	132.5 (3)	Te3A—O7A—Ca1A^v	95.2 (2)
O8A^vii—Ca1A—O9A	79.1 (3)	Ca3A^ii—O7A—Ca1A^v	99.7 (2)
O4A—Ca1A—O1A^iv	84.29 (16)	Ca1A—O7A—Ca1A^v	101.0 (2)
O8A^vi—Ca1A—O1A^iv	103.90 (18)	Te3A—O8A—Ca1A^iii	110.1 (2)
O8A^vii—Ca1A—O1A^iv	120.07 (18)	Te3A—O8A—Ca1A^v	104.1 (2)
O9A—Ca1A—O1A^iv	116.6 (3)	Ca1A^iii—O8A—Ca1A^v	119.0 (2)
O4A—Ca1A—O7A	85.68 (17)	Te3A—O8A—Ca3A^xii	126.4 (2)
O8A^vi—Ca1A—O7A	74.42 (17)	Ca1A^iii—O8A—Ca3A^xii	101.42 (19)
O8A^vii—Ca1A—O7A	69.84 (18)	Ca1A^v—O8A—Ca3A^xii	96.31 (18)
O9A—Ca1A—O7A	61.3 (3)	Te3A—O9A—Ca2A^xi	138.1 (6)
O1A^iv—Ca1A—O7A	169.89 (19)	Te3A—O9A—Ca1A	106.7 (5)
O4A—Ca1A—O7A^vii	132.61 (16)	Ca2A^xi—O9A—Ca1A	105.1 (3)
O8A^vi—Ca1A—O7A^vii	69.62 (18)	Te3A—O9A—Ca3A^xi	125.8 (5)
O8A^vii—Ca1A—O7A^vii	63.82 (17)	Ca2A^xi—O9A—Ca3A^xi	84.5 (4)
O9A—Ca1A—O7A^vii	141.3 (3)	Ca1A—O9A—Ca3A^xi	83.1 (4)
O1A^iv—Ca1A—O7A^vii	76.35 (17)	O2C—Te1C—O3C	99.4 (18)
O7A—Ca1A—O7A^vii	111.71 (12)	O2C—Te1C—O1C	93.0 (17)
O4A—Ca1A—O2A^iv	113.55 (16)	O3C—Te1C—O1C	89.0 (18)
O8A^vi—Ca1A—O2A^iv	161.07 (17)	O8C—Te3C—O7C	91.3 (16)
O8A^vii—Ca1A—O2A^iv	78.42 (17)	O8C—Te3C—O9C	104 (2)
O9A—Ca1A—O2A^iv	66.4 (3)	O7C—Te3C—O9C	94.2 (17)
O1A^iv—Ca1A—O2A^iv	61.27 (16)	O8C^vi—Ca1C—O8C^vii	102.3 (9)
O7A—Ca1A—O2A^iv	122.32 (16)	O8C^vi—Ca1C—O9C	134.1 (17)
O7A^vii—Ca1A—O2A^iv	94.26 (17)	O8C^vii—Ca1C—O9C	84.3 (16)
O6A^viii—Ca2A—O9A^viii	92.6 (3)	O8C^vi—Ca1C—O1C^iv	103.1 (14)
O6A^viii—Ca2A—O5A^i	81.31 (15)	O8C^vii—Ca1C—O1C^iv	120.5 (14)
O9A^viii—Ca2A—O5A^i	99.3 (3)	O9C—Ca1C—O1C^iv	112.3 (15)
O6A^viii—Ca2A—O1A	162.99 (16)	O8C^vi—Ca1C—O7C^vii	70.5 (12)
O9A^viii—Ca2A—O1A	73.1 (3)	O8C^vii—Ca1C—O7C^vii	63.4 (12)
O5A^i—Ca2A—O1A	91.81 (17)	O9C—Ca1C—O7C^vii	144.8 (15)
O6A^viii—Ca2A—O2A^vi	104.39 (17)	O1C^iv—Ca1C—O7C^vii	76.2 (12)
O9A^viii—Ca2A—O2A^vi	72.3 (3)	O8C^vi—Ca1C—O7C	75.6 (12)
O5A^i—Ca2A—O2A^vi	169.86 (16)	O8C^vii—Ca1C—O7C	67.3 (12)
O1A—Ca2A—O2A^vi	80.38 (18)	O9C—Ca1C—O7C	65.3 (14)
O7A^ix—Ca3A—O3A^ix	103.2 (2)	O1C^iv—Ca1C—O7C	172.0 (13)
O7A^ix—Ca3A—O2A^vi	153.6 (2)	O7C^vii—Ca1C—O7C	110.3 (7)
O3A^ix—Ca3A—O2A^vi	98.6 (2)	O8C^vi—Ca1C—O2C^iv	160.6 (13)
O7A^ix—Ca3A—O8A^x	81.62 (19)	O8C^vii—Ca1C—O2C^iv	77.7 (13)
O3A^ix—Ca3A—O8A^x	80.21 (19)	O9C—Ca1C—O2C^iv	65.3 (15)
O2A^vi—Ca3A—O8A^x	87.7 (2)	O1C^iv—Ca1C—O2C^iv	62.0 (12)
O7A^ix—Ca3A—O3A	83.6 (2)	O7C^vii—Ca1C—O2C^iv	92.8 (12)
O3A^ix—Ca3A—O3A	92.01 (13)	O7C—Ca1C—O2C^iv	120.9 (11)
O2A^vi—Ca3A—O3A	110.5 (2)	O7C^ix—Ca3C—O2C^vi	149.8 (14)
O8A^x—Ca3A—O3A	161.17 (18)	O7C^ix—Ca3C—O3C^ix	107.4 (14)
O7A^ix—Ca3A—O1A	85.3 (2)	O2C^vi—Ca3C—O3C^ix	97.9 (15)
O3A^ix—Ca3A—O1A	153.75 (19)	O7C^ix—Ca3C—O3C	82.2 (13)
O2A^vi—Ca3A—O1A	81.52 (18)	O2C^vi—Ca3C—O3C	113.1 (14)
O8A^x—Ca3A—O1A	125.89 (17)	O3C^ix—Ca3C—O3C	93.3 (9)
O3A—Ca3A—O1A	63.97 (17)	O7C^ix—Ca3C—O8C^x	83.1 (13)
O7A^ix—Ca3A—O9A^viii	90.0 (2)	O2C^vi—Ca3C—O8C^x	85.3 (14)
O3A^ix—Ca3A—O9A^viii	143.1 (2)	O3C^ix—Ca3C—O8C^x	80.2 (14)
O2A^vi—Ca3A—O9A^viii	63.6 (2)	O3C—Ca3C—O8C^x	161.3 (14)
O8A^x—Ca3A—O9A^viii	67.6 (2)	O7C^ix—Ca3C—O1C	81.8 (13)
O3A—Ca3A—O9A^viii	124.0 (2)	O2C^vi—Ca3C—O1C	82.8 (14)
O1A—Ca3A—O9A^viii	60.1 (2)	O3C^ix—Ca3C—O1C	153.6 (14)
Te1A—O1A—Ca2A	125.3 (3)	O3C—Ca3C—O1C	62.8 (14)
Te1A—O1A—Ca1A^i	105.8 (2)	O8C^x—Ca3C—O1C	126.0 (14)
Ca2A—O1A—Ca1A^i	124.6 (2)	O7C^ix—Ca3C—O9C^viii	89.2 (13)
Te1A—O1A—Ca3A	100.4 (2)	O2C^vi—Ca3C—O9C^viii	60.7 (14)
Ca2A—O1A—Ca3A	94.70 (19)	O3C^ix—Ca3C—O9C^viii	144.5 (13)
Ca1A^i—O1A—Ca3A	95.81 (18)	O3C—Ca3C—O9C^viii	120.5 (13)
Te1A—O2A—Ca3A^iii	141.6 (3)	O8C^x—Ca3C—O9C^viii	70.6 (13)
Te1A—O2A—Ca2A^iii	119.3 (3)	O1C—Ca3C—O9C^viii	57.7 (12)

Symmetry codes: (i) x−1, y, z; (ii) −x+1, y+1/2, −z+1/2; (iii) x, y+1, z; (iv) x+1, y, z; (v) −x+2, y+1/2, −z+1/2; (vi) x, y−1, z; (vii) −x+2, y−1/2, −z+1/2; (viii) x−1, y−1, z; (ix) −x+1, y−1/2, −z+1/2; (x) −x+1, y−3/2, −z+1/2; (xi) x+1, y+1, z; (xii) −x+1, y+3/2, −z+1/2; (xiii) −x+1, y−1/2, −z+3/2; (xiv) −x, y−1/2, −z+3/2; (xv) −x, y+1/2, −z+3/2; (xvi) −x+1, y+1/2, −z+3/2; (xvii) −x+1, y+3/2, −z+3/2; (xviii) −x+1, y−3/2, −z+3/2; (xix) −x+1, y+1/2, −z−1/2; (xx) −x+2, y+1/2, −z−1/2; (xxi) −x+2, y−1/2, −z−1/2; (xxii) −x+1, y−1/2, −z−1/2; (xxiii) −x+1, y−3/2, −z−1/2.

(Ca0.55Sr0.45TeO3) calcium(II) strontium(II) tellurium(IV) oxide (0.55/0.45/1/3)

Crystal data

Ca0.55O3Sr0.45Te	F(000) = 624
Mr = 236.91	Dx = 4.389 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
a = 8.5689 (17) Å	Cell parameters from 4755 reflections
b = 5.7805 (11) Å	θ = 2.5–31.0°
c = 11.553 (2) Å	µ = 15.47 mm^−1
β = 109.975 (3)°	T = 273 K
V = 537.83 (18) Å^3	Fragment, colourless
Z = 6	0.30 × 0.06 × 0.03 mm

Data collection

Bruker SMART APEX CCD diffractometer	3266 independent reflections
Radiation source: fine-focus sealed tube	3222 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
ω scans	θmax = 31.0°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Bruker, 2004)	h = −12→12
Tmin = 0.090, Tmax = 0.654	k = −8→7
6223 measured reflections	l = −16→15

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0175P)^2 + 0.3278P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.019	(Δ/σ)max = 0.001
wR(F^2) = 0.045	Δρmax = 0.74 e Å^−3
S = 1.06	Δρmin = −0.86 e Å^−3
3266 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
141 parameters	Extinction coefficient: 0.0082 (3)
1 restraint	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.498 (9)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Te1	0.66448 (3)	0.24676 (4)	0.24718 (2)	0.01831 (6)
Te2	0.31229 (3)	0.26279 (5)	0.47355 (2)	0.02255 (7)
Te3	0.74562 (3)	0.18758 (5)	0.83152 (2)	0.01725 (6)
Sr1	0.00594 (4)	0.18468 (9)	0.13873 (4)	0.01737 (14)	0.689 (4)
Sr2	0.01550 (7)	0.24044 (11)	0.61401 (5)	0.01933 (18)	0.363 (4)
Sr3	0.70041 (7)	0.69450 (11)	0.05488 (5)	0.01715 (18)	0.287 (4)
Ca1	0.00594 (4)	0.18468 (9)	0.13873 (4)	0.01737 (14)	0.311 (4)
Ca2	0.01550 (7)	0.24044 (11)	0.61401 (5)	0.01933 (18)	0.637 (4)
Ca3	0.70041 (7)	0.69450 (11)	0.05488 (5)	0.01715 (18)	0.713 (4)
O1	0.8401 (4)	0.4375 (6)	0.2482 (3)	0.0270 (7)
O2	0.7594 (4)	−0.0195 (6)	0.2081 (3)	0.0272 (7)
O3	0.5333 (4)	0.3523 (6)	0.0918 (3)	0.0307 (7)
O4	0.2561 (4)	0.2962 (7)	0.3062 (3)	0.0371 (9)
O5	0.1928 (5)	0.4961 (7)	0.5160 (4)	0.0358 (9)
O6	0.1708 (5)	0.0358 (7)	0.4877 (4)	0.0422 (10)
O7	0.7891 (4)	0.4256 (6)	0.9462 (3)	0.0251 (7)
O8	0.8372 (4)	−0.0425 (5)	0.9482 (3)	0.0194 (6)
O9	0.9317 (4)	0.2599 (6)	0.7907 (3)	0.0295 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te1	0.01903 (10)	0.01888 (13)	0.01893 (11)	0.00208 (9)	0.00895 (8)	0.00071 (10)
Te2	0.01980 (11)	0.02716 (15)	0.01893 (12)	0.00092 (11)	0.00433 (9)	0.00313 (11)
Te3	0.01945 (10)	0.01760 (12)	0.01446 (10)	0.00061 (9)	0.00548 (8)	0.00016 (9)
Sr1	0.0185 (2)	0.0174 (2)	0.0179 (2)	−0.00142 (18)	0.00841 (15)	−0.00036 (19)
Sr2	0.0277 (3)	0.0163 (3)	0.0158 (3)	0.0024 (2)	0.00978 (19)	−0.0001 (2)
Sr3	0.0230 (3)	0.0143 (3)	0.0153 (3)	−0.0001 (2)	0.00796 (19)	−0.0010 (2)
Ca1	0.0185 (2)	0.0174 (2)	0.0179 (2)	−0.00142 (18)	0.00841 (15)	−0.00036 (19)
Ca2	0.0277 (3)	0.0163 (3)	0.0158 (3)	0.0024 (2)	0.00978 (19)	−0.0001 (2)
Ca3	0.0230 (3)	0.0143 (3)	0.0153 (3)	−0.0001 (2)	0.00796 (19)	−0.0010 (2)
O1	0.0250 (15)	0.0271 (17)	0.0268 (17)	−0.0053 (13)	0.0061 (13)	−0.0051 (14)
O2	0.0373 (18)	0.0207 (16)	0.0255 (16)	0.0058 (13)	0.0132 (14)	−0.0017 (13)
O3	0.0214 (14)	0.0360 (19)	0.0301 (17)	−0.0051 (13)	0.0028 (13)	0.0061 (14)
O4	0.0428 (19)	0.048 (2)	0.0223 (15)	0.0018 (17)	0.0134 (14)	0.0070 (16)
O5	0.047 (2)	0.0249 (19)	0.0333 (19)	0.0060 (15)	0.0111 (17)	−0.0026 (15)
O6	0.061 (3)	0.0280 (19)	0.050 (2)	−0.0151 (19)	0.035 (2)	−0.0098 (18)
O7	0.0322 (17)	0.0215 (16)	0.0273 (17)	0.0016 (13)	0.0173 (14)	−0.0052 (13)
O8	0.0240 (14)	0.0171 (14)	0.0166 (14)	−0.0010 (11)	0.0063 (11)	0.0014 (11)
O9	0.0389 (15)	0.0306 (16)	0.0287 (15)	−0.0092 (15)	0.0239 (13)	−0.0067 (15)

Geometric parameters (Å, º)

Te1—O1	1.862 (3)	Sr1—O9^iv	2.585 (4)
Te1—O3	1.866 (3)	Sr1—O1^xii	2.643 (3)
Te1—O2	1.867 (3)	Sr1—O7^iv	2.733 (3)
Te1—Sr3	3.4923 (8)	Sr1—O7^xi	2.741 (3)
Te1—Sr1^i	3.5727 (7)	Sr1—O2^xii	2.767 (4)
Te1—Sr3^ii	3.8198 (8)	Sr1—Te3^xi	3.4878 (7)
Te1—Sr2^iii	3.9027 (8)	Sr1—Te3^iv	3.5224 (7)
Te1—Sr2^iv	3.9565 (8)	Sr1—Te3^iii	3.5497 (7)
Te1—Sr3^v	3.9609 (9)	Sr1—Te1^xii	3.5727 (7)
Te2—O6	1.831 (4)	Sr2—O6^vi	2.358 (4)
Te2—O4	1.836 (3)	Sr2—O5^vii	2.368 (4)
Te2—O5	1.857 (4)	Sr2—O9^xii	2.387 (3)
Te2—Sr2	3.4550 (8)	Sr2—O1^iv	2.405 (3)
Te2—Sr2^vi	3.8203 (8)	Sr2—O6	2.575 (4)
Te2—Sr1	3.8884 (8)	Sr2—O5	2.636 (4)
Te2—Sr2^vii	4.0110 (9)	Sr2—O2^iii	2.676 (4)
Te3—O7	1.858 (3)	Sr2—Sr3^iv	3.7773 (10)
Te3—O9	1.858 (3)	Sr2—Te2^vii	3.8203 (9)
Te3—O8	1.865 (3)	Sr2—Sr2^vii	3.8582 (9)
Te3—Sr1^viii	3.4878 (7)	Sr3—O7^xiii	2.285 (3)
Te3—Sr1^iii	3.5224 (7)	Sr3—O3^xiv	2.323 (3)
Te3—Sr1^iv	3.5497 (7)	Sr3—O2^xv	2.347 (3)
Te3—Sr3^ix	3.9517 (8)	Sr3—O8^xvi	2.488 (3)
Te3—Sr2^i	3.9656 (8)	Sr3—O3	2.561 (3)
Te3—Sr3^x	4.0099 (8)	Sr3—O1	2.608 (4)
Sr1—O4	2.433 (4)	Sr3—O9^xvii	3.069 (3)
Sr1—O8^iii	2.495 (3)	Sr3—Sr1^xviii	3.7535 (9)
Sr1—O8^xi	2.547 (3)	Sr3—Sr2^iii	3.7773 (10)
O1—Te1—O3	91.87 (15)	O7^xiii—Sr3—O3^xiv	103.43 (13)
O1—Te1—O2	94.11 (16)	O7^xiii—Sr3—O2^xv	150.10 (13)
O3—Te1—O2	101.89 (16)	O3^xiv—Sr3—O2^xv	100.56 (13)
O6—Te2—O4	103.04 (19)	O7^xiii—Sr3—O8^xvi	80.92 (11)
O6—Te2—O5	93.18 (17)	O3^xiv—Sr3—O8^xvi	80.40 (12)
O4—Te2—O5	103.40 (18)	O2^xv—Sr3—O8^xvi	85.79 (12)
O7—Te3—O9	91.94 (14)	O7^xiii—Sr3—O3	82.87 (12)
O7—Te3—O8	94.60 (14)	O3^xiv—Sr3—O3	91.89 (8)
O9—Te3—O8	99.10 (15)	O2^xv—Sr3—O3	114.02 (13)
O4—Sr1—O8^iii	72.73 (11)	O8^xvi—Sr3—O3	159.86 (11)
O4—Sr1—O8^xi	155.47 (11)	O7^xiii—Sr3—O1	86.65 (11)
O8^iii—Sr1—O8^xi	101.71 (6)	O3^xiv—Sr3—O1	151.34 (12)
O4—Sr1—O9^iv	88.28 (12)	O2^xv—Sr3—O1	80.66 (12)
O8^iii—Sr1—O9^iv	130.21 (9)	O8^xvi—Sr3—O1	128.05 (10)
O8^xi—Sr1—O9^iv	77.16 (10)	O3—Sr3—O1	62.41 (10)
O4—Sr1—O1^xii	86.83 (11)	O7^xiii—Sr3—O9^xvii	86.26 (11)
O8^iii—Sr1—O1^xii	107.15 (11)	O3^xiv—Sr3—O9^xvii	146.50 (12)
O8^xi—Sr1—O1^xii	117.35 (10)	O2^xv—Sr3—O9^xvii	63.97 (11)
O9^iv—Sr1—O1^xii	117.48 (10)	O8^xvi—Sr3—O9^xvii	69.43 (9)
O4—Sr1—O7^iv	86.05 (12)	O3—Sr3—O9^xvii	121.34 (10)
O8^iii—Sr1—O7^iv	72.61 (10)	O1—Sr3—O9^xvii	59.52 (9)
O8^xi—Sr1—O7^iv	69.63 (10)	Te1—O1—Sr2^iii	131.86 (17)
O9^iv—Sr1—O7^iv	60.24 (9)	Te1—O1—Sr3	101.43 (13)
O1^xii—Sr1—O7^iv	172.58 (10)	Sr2^iii—O1—Sr3	97.69 (13)
O4—Sr1—O7^xi	132.80 (12)	Te1—O1—Sr1^i	103.59 (15)
O8^iii—Sr1—O7^xi	70.21 (10)	Sr2^iii—O1—Sr1^i	118.70 (12)
O8^xi—Sr1—O7^xi	62.18 (10)	Sr3—O1—Sr1^i	93.98 (11)
O9^iv—Sr1—O7^xi	138.42 (10)	Te1—O2—Sr3^v	139.78 (19)
O1^xii—Sr1—O7^xi	77.36 (10)	Te1—O2—Sr2^iv	120.07 (16)
O7^iv—Sr1—O7^xi	109.12 (6)	Sr3^v—O2—Sr2^iv	97.30 (12)
O4—Sr1—O2^xii	115.80 (11)	Te1—O2—Sr1^i	99.05 (14)
O8^iii—Sr1—O2^xii	162.93 (10)	Sr3^v—O2—Sr1^i	94.08 (11)
O8^xi—Sr1—O2^xii	76.47 (10)	Sr2^iv—O2—Sr1^i	91.28 (11)
O9^iv—Sr1—O2^xii	66.39 (9)	Te1—O3—Sr3^ii	131.25 (18)
O1^xii—Sr1—O2^xii	60.56 (11)	Te1—O3—Sr3	103.02 (14)
O7^iv—Sr1—O2^xii	121.21 (10)	Sr3^ii—O3—Sr3	125.01 (14)
O7^xi—Sr1—O2^xii	94.52 (10)	Te2—O4—Sr1	130.71 (18)
O4—Sr1—Te3^xi	153.05 (8)	Te2—O5—Sr2^vi	129.03 (19)
O8^iii—Sr1—Te3^xi	80.37 (7)	Te2—O5—Sr2	99.04 (16)
O8^xi—Sr1—Te3^xi	31.35 (7)	Sr2^vi—O5—Sr2	100.76 (14)
O6^vi—Sr2—O5^vii	83.14 (14)	Te2—O6—Sr2^vii	146.2 (2)
O6^vi—Sr2—O9^xii	92.39 (13)	Te2—O6—Sr2	101.96 (16)
O5^vii—Sr2—O9^xii	100.89 (12)	Sr2^vii—O6—Sr2	102.81 (14)
O6^vi—Sr2—O1^iv	164.64 (13)	Te3—O7—Sr3^x	150.75 (17)
O5^vii—Sr2—O1^iv	95.23 (13)	Te3—O7—Sr1^iii	98.43 (12)
O9^xii—Sr2—O1^iv	72.86 (12)	Sr3^x—O7—Sr1^iii	101.51 (12)
O6^vi—Sr2—O6	116.32 (9)	Te3—O7—Sr1^viii	96.76 (13)
O5^vii—Sr2—O6	77.87 (13)	Sr3^x—O7—Sr1^viii	99.22 (12)
O9^xii—Sr2—O6	150.61 (13)	Sr1^iii—O7—Sr1^viii	103.25 (11)
O1^iv—Sr2—O6	77.99 (13)	Te3—O8—Sr3^ix	129.85 (15)
O6^vi—Sr2—O5	76.81 (12)	Te3—O8—Sr1^iv	108.14 (13)
O5^vii—Sr2—O5	118.83 (7)	Sr3^ix—O8—Sr1^iv	102.88 (11)
O9^xii—Sr2—O5	136.62 (12)	Te3—O8—Sr1^viii	103.38 (13)
O1^iv—Sr2—O5	116.79 (12)	Sr3^ix—O8—Sr1^viii	96.39 (10)
O6—Sr2—O5	61.88 (11)	Sr1^iv—O8—Sr1^viii	116.67 (12)
O6^vi—Sr2—O2^iii	101.23 (14)	Te3—O9—Sr2^i	137.82 (16)
O5^vii—Sr2—O2^iii	170.39 (12)	Te3—O9—Sr1^iii	103.69 (13)
O9^xii—Sr2—O2^iii	70.55 (11)	Sr2^i—O9—Sr1^iii	102.96 (12)
O1^iv—Sr2—O2^iii	78.26 (12)	Te3—O9—Sr3^xix	128.68 (15)
O6—Sr2—O2^iii	107.29 (13)	Sr2^i—O9—Sr3^xix	86.68 (9)
O5—Sr2—O2^iii	70.69 (12)	Sr1^iii—O9—Sr3^xix	82.72 (9)

Symmetry codes: (i) x+1, y, z; (ii) −x+1, y−1/2, −z; (iii) −x+1, y+1/2, −z+1; (iv) −x+1, y−1/2, −z+1; (v) x, y−1, z; (vi) −x, y+1/2, −z+1; (vii) −x, y−1/2, −z+1; (viii) x+1, y, z+1; (ix) x, y−1, z+1; (x) x, y, z+1; (xi) x−1, y, z−1; (xii) x−1, y, z; (xiii) x, y, z−1; (xiv) −x+1, y+1/2, −z; (xv) x, y+1, z; (xvi) x, y+1, z−1; (xvii) −x+2, y+1/2, −z+1; (xviii) x+1, y+1, z; (xix) −x+2, y−1/2, −z+1.

(Ca0.77Sr0.23TeO3) calcium(II) strontium(II) tellurium(IV) oxide (0.77/0.23/1/3)

Crystal data

O3Te·Ca0.77Sr0.23	F(000) = 601
Mr = 226.61	Dx = 4.306 Mg m^−3
Monoclinic, P21	Mo Kα radiation, λ = 0.71073 Å
a = 8.4941 (6) Å	Cell parameters from 4843 reflections
b = 5.7368 (4) Å	θ = 2.6–31.0°
c = 11.4562 (8) Å	µ = 12.92 mm^−1
β = 110.081 (1)°	T = 295 K
V = 524.31 (6) Å^3	Fragment, colourless
Z = 6	0.18 × 0.12 × 0.07 mm

Data collection

Bruker SMART APEX CCD diffractometer	2996 independent reflections
Radiation source: fine-focus sealed tube	2958 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
ω scans	θmax = 31.0°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Bruker, 2004)	h = −12→12
Tmin = 0.205, Tmax = 0.465	k = −8→7
5866 measured reflections	l = −16→16

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0172P)^2 + 0.2737P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.019	(Δ/σ)max = 0.002
wR(F^2) = 0.045	Δρmax = 0.65 e Å^−3
S = 1.08	Δρmin = −0.86 e Å^−3
2996 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
141 parameters	Extinction coefficient: 0.0091 (3)
1 restraint	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.493 (18)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Te1	0.66550 (3)	0.25202 (4)	0.24724 (2)	0.01599 (6)
Te2	0.68797 (3)	0.73826 (5)	0.52610 (2)	0.01977 (6)
Te3	0.74426 (3)	0.31542 (5)	−0.169342 (19)	0.01550 (6)
Ca1	1.00619 (6)	0.31917 (11)	0.13784 (4)	0.01672 (18)	0.600 (5)
Ca2	0.98321 (8)	0.75942 (13)	0.38510 (5)	0.0167 (2)	0.838 (4)
Ca3	0.29843 (8)	0.30785 (13)	−0.05469 (5)	0.0157 (2)	0.875 (4)
Sr1	1.00619 (6)	0.31917 (11)	0.13784 (4)	0.01672 (18)	0.400 (5)
Sr2	0.98321 (8)	0.75942 (13)	0.38510 (5)	0.0167 (2)	0.162 (4)
Sr3	0.29843 (8)	0.30785 (13)	−0.05469 (5)	0.0157 (2)	0.125 (4)
O1	0.8437 (4)	0.0642 (6)	0.2462 (3)	0.0236 (7)
O2	0.7589 (5)	0.5226 (6)	0.2074 (3)	0.0257 (7)
O3	0.5307 (4)	0.1435 (6)	0.0914 (3)	0.0251 (6)
O4	0.7464 (4)	0.7079 (7)	0.6957 (3)	0.0335 (8)
O5	0.8082 (5)	0.5019 (6)	0.4841 (3)	0.0291 (7)
O6	0.8295 (5)	0.9677 (7)	0.5101 (4)	0.0338 (8)
O7	0.7886 (4)	0.0766 (6)	−0.0529 (3)	0.0248 (7)
O8	0.8414 (4)	0.5446 (5)	−0.0512 (3)	0.0186 (6)
O9	0.9285 (4)	0.2347 (6)	−0.2123 (3)	0.0245 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Te1	0.01751 (10)	0.01554 (12)	0.01606 (10)	−0.00189 (9)	0.00723 (8)	−0.00067 (9)
Te2	0.01811 (11)	0.02296 (13)	0.01675 (10)	0.00058 (11)	0.00407 (8)	0.00250 (10)
Te3	0.01742 (11)	0.01542 (11)	0.01311 (9)	−0.00071 (9)	0.00453 (7)	−0.00007 (8)
Ca1	0.0176 (3)	0.0161 (3)	0.0173 (3)	0.0018 (2)	0.00708 (19)	0.0000 (2)
Ca2	0.0235 (3)	0.0142 (3)	0.0133 (3)	0.0016 (2)	0.0073 (2)	0.0002 (2)
Ca3	0.0213 (3)	0.0126 (3)	0.0138 (3)	0.0003 (2)	0.0068 (2)	−0.0010 (2)
Sr1	0.0176 (3)	0.0161 (3)	0.0173 (3)	0.0018 (2)	0.00708 (19)	0.0000 (2)
Sr2	0.0235 (3)	0.0142 (3)	0.0133 (3)	0.0016 (2)	0.0073 (2)	0.0002 (2)
Sr3	0.0213 (3)	0.0126 (3)	0.0138 (3)	0.0003 (2)	0.0068 (2)	−0.0010 (2)
O1	0.0232 (15)	0.0214 (16)	0.0241 (15)	0.0055 (12)	0.0055 (12)	0.0039 (12)
O2	0.0363 (19)	0.0181 (15)	0.0227 (14)	−0.0068 (13)	0.0102 (13)	0.0039 (12)
O3	0.0205 (14)	0.0279 (17)	0.0227 (14)	0.0024 (12)	0.0019 (11)	−0.0050 (12)
O4	0.0387 (18)	0.044 (2)	0.0182 (13)	0.0011 (17)	0.0101 (12)	0.0062 (14)
O5	0.037 (2)	0.0210 (17)	0.0257 (15)	0.0047 (14)	0.0064 (14)	−0.0001 (13)
O6	0.047 (2)	0.0231 (17)	0.0377 (19)	−0.0098 (16)	0.0233 (17)	−0.0036 (15)
O7	0.0322 (18)	0.0183 (16)	0.0267 (15)	−0.0031 (13)	0.0137 (13)	0.0069 (12)
O8	0.0245 (15)	0.0166 (14)	0.0140 (12)	0.0007 (11)	0.0059 (11)	−0.0008 (10)
O9	0.0326 (15)	0.0254 (15)	0.0232 (12)	0.0046 (14)	0.0196 (11)	0.0025 (13)

Geometric parameters (Å, º)

Te1—O1	1.862 (3)	Sr1—Te3^vi	3.5285 (7)
Te1—O3	1.866 (3)	Sr2—O6^iv	2.337 (4)
Te1—O2	1.870 (3)	Sr2—O5^v	2.344 (4)
Te1—Sr3^i	3.4522 (8)	Sr2—O9^vii	2.350 (3)
Te1—Sr1	3.5474 (5)	Sr2—O1^viii	2.387 (3)
Te1—Sr3	3.7925 (7)	Sr2—O6	2.544 (4)
Te1—Sr2^ii	3.8518 (8)	Sr2—O5	2.614 (4)
Te1—Sr2	3.9144 (8)	Sr2—O2	2.638 (4)
Te1—Sr3^iii	3.9487 (8)	Sr2—Sr3^iii	3.7296 (8)
Te2—O6	1.833 (4)	Sr2—Te2^v	3.7989 (8)
Te2—O4	1.841 (3)	Sr3—O7^iii	2.251 (3)
Te2—O5	1.858 (4)	Sr3—O3	2.305 (3)
Te2—Sr2	3.4198 (7)	Sr3—O2^i	2.322 (3)
Te2—Sr2^iv	3.7989 (8)	Sr3—O8^i	2.480 (3)
Te2—Sr1^v	3.8624 (5)	Sr3—O3^iii	2.532 (3)
Te2—Sr2^v	3.9779 (8)	Sr3—O1^iii	2.572 (3)
Te3—O9	1.853 (3)	Sr3—O9^ix	3.068 (3)
Te3—O7	1.859 (3)	Sr3—Te1^iii	3.4521 (8)
Te3—O8	1.864 (3)	Sr3—Sr1^i	3.7107 (9)
Te3—Sr1	3.4581 (5)	Sr3—Sr2^i	3.7297 (8)
Te3—Sr1^vi	3.4933 (7)	O1—Sr2^ii	2.387 (3)
Te3—Sr1^vii	3.5284 (7)	O1—Sr3^i	2.572 (3)
Te3—Sr3^iii	3.9164 (7)	O2—Sr3^iii	2.322 (3)
Te3—Sr2^vi	3.9372 (7)	O3—Sr3^i	2.532 (3)
Te3—Sr3^i	3.9795 (7)	O4—Sr1^v	2.389 (3)
Sr1—O4^iv	2.389 (3)	O5—Sr2^iv	2.344 (4)
Sr1—O8^vi	2.455 (3)	O6—Sr2^v	2.337 (4)
Sr1—O8	2.498 (3)	O7—Sr3^i	2.251 (3)
Sr1—O9^vii	2.528 (3)	O7—Sr1^vi	2.708 (3)
Sr1—O1	2.600 (3)	O8—Sr1^vii	2.455 (3)
Sr1—O7^vii	2.708 (3)	O8—Sr3^iii	2.480 (3)
Sr1—O7	2.712 (3)	O9—Sr2^vi	2.350 (3)
Sr1—O2	2.750 (4)	O9—Sr1^vi	2.529 (3)
Sr1—Te3^vii	3.4932 (7)	O9—Sr3^x	3.068 (3)
O1—Te1—O3	91.95 (14)	O3—Sr3—O2^i	99.47 (12)
O1—Te1—O2	93.73 (16)	O7^iii—Sr3—O8^i	81.20 (11)
O3—Te1—O2	102.45 (15)	O3—Sr3—O8^i	80.23 (11)
O6—Te2—O4	102.99 (17)	O2^i—Sr3—O8^i	85.86 (12)
O6—Te2—O5	93.47 (16)	O7^iii—Sr3—O3^iii	83.37 (12)
O4—Te2—O5	103.36 (17)	O3—Sr3—O3^iii	92.00 (7)
O9—Te3—O7	91.44 (14)	O2^i—Sr3—O3^iii	113.25 (12)
O9—Te3—O8	99.53 (15)	O8^i—Sr3—O3^iii	160.44 (10)
O7—Te3—O8	93.94 (13)	O7^iii—Sr3—O1^iii	85.94 (11)
O4^iv—Sr1—O8^vi	73.13 (11)	O3—Sr3—O1^iii	152.52 (12)
O4^iv—Sr1—O8	155.20 (12)	O2^i—Sr3—O1^iii	81.06 (12)
O8^vi—Sr1—O8	101.42 (6)	O8^i—Sr3—O1^iii	127.01 (10)
O4^iv—Sr1—O9^vii	87.23 (12)	O3^iii—Sr3—O1^iii	63.35 (10)
O8^vi—Sr1—O9^vii	131.01 (10)	O7^iii—Sr3—O9^ix	87.33 (11)
O8—Sr1—O9^vii	78.29 (10)	O3—Sr3—O9^ix	145.04 (11)
O4^iv—Sr1—O1	86.22 (11)	O2^i—Sr3—O9^ix	63.44 (11)
O8^vi—Sr1—O1	105.80 (11)	O8^i—Sr3—O9^ix	68.83 (9)
O8—Sr1—O1	118.29 (10)	O3^iii—Sr3—O9^ix	122.41 (9)
O9^vii—Sr1—O1	117.40 (10)	O1^iii—Sr3—O9^ix	59.35 (9)
O4^iv—Sr1—O7^vii	86.23 (12)	Te1—O1—Sr2^ii	129.66 (16)
O8^vi—Sr1—O7^vii	73.17 (10)	Te1—O1—Sr3^i	101.05 (13)
O8—Sr1—O7^vii	69.17 (10)	Sr2^ii—O1—Sr3^i	97.47 (13)
O9^vii—Sr1—O7^vii	60.88 (9)	Te1—O1—Sr1	104.09 (14)
O1—Sr1—O7^vii	172.34 (10)	Sr2^ii—O1—Sr1	120.47 (13)
O4^iv—Sr1—O7	132.48 (12)	Sr3^i—O1—Sr1	94.88 (10)
O8^vi—Sr1—O7	69.71 (10)	Te1—O2—Sr3^iii	140.57 (18)
O8—Sr1—O7	62.82 (9)	Te1—O2—Sr2	119.59 (15)
O9^vii—Sr1—O7	139.96 (10)	Sr3^iii—O2—Sr2	97.33 (12)
O1—Sr1—O7	76.66 (9)	Te1—O2—Sr1	98.54 (14)
O7^vii—Sr1—O7	109.58 (6)	Sr3^iii—O2—Sr1	93.67 (11)
O4^iv—Sr1—O2	115.61 (11)	Sr2—O2—Sr1	91.20 (11)
O8^vi—Sr1—O2	162.02 (10)	Te1—O3—Sr3	130.47 (17)
O8—Sr1—O2	77.00 (10)	Te1—O3—Sr3^i	102.37 (13)
O9^vii—Sr1—O2	66.61 (10)	Sr3—O3—Sr3^i	125.95 (13)
O1—Sr1—O2	61.11 (10)	Te2—O4—Sr1^v	131.42 (18)
O7^vii—Sr1—O2	121.53 (10)	Te2—O5—Sr2^iv	129.03 (17)
O7—Sr1—O2	94.25 (10)	Te2—O5—Sr2	98.34 (15)
O6^iv—Sr2—O5^v	82.23 (13)	Sr2^iv—O5—Sr2	101.26 (13)
O6^iv—Sr2—O9^vii	91.80 (12)	Te2—O6—Sr2^v	144.78 (19)
O5^v—Sr2—O9^vii	100.63 (12)	Te2—O6—Sr2	101.53 (16)
O6^iv—Sr2—O1^viii	164.03 (13)	Sr2^v—O6—Sr2	103.59 (14)
O5^v—Sr2—O1^viii	94.84 (13)	Te3—O7—Sr3^i	150.96 (18)
O9^vii—Sr2—O1^viii	73.23 (12)	Te3—O7—Sr1^vi	98.08 (13)
O6^iv—Sr2—O6	115.97 (8)	Sr3^i—O7—Sr1^vi	101.31 (13)
O5^v—Sr2—O6	77.45 (12)	Te3—O7—Sr1	96.55 (13)
O9^vii—Sr2—O6	151.27 (12)	Sr3^i—O7—Sr1	99.88 (11)
O1^viii—Sr2—O6	78.35 (12)	Sr1^vi—O7—Sr1	102.98 (11)
O6^iv—Sr2—O5	76.16 (12)	Te3—O8—Sr1^vii	108.81 (13)
O5^v—Sr2—O5	118.38 (7)	Te3—O8—Sr3^iii	128.15 (15)
O9^vii—Sr2—O5	136.46 (11)	Sr1^vii—O8—Sr3^iii	102.40 (11)
O1^viii—Sr2—O5	118.50 (12)	Te3—O8—Sr1	103.93 (13)
O6—Sr2—O5	62.80 (11)	Sr1^vii—O8—Sr1	117.80 (12)
O6^iv—Sr2—O2	102.22 (13)	Sr3^iii—O8—Sr1	96.38 (10)
O5^v—Sr2—O2	170.42 (12)	Te3—O9—Sr2^vi	138.73 (16)
O9^vii—Sr2—O2	70.96 (11)	Te3—O9—Sr1^vi	104.68 (13)
O1^viii—Sr2—O2	78.53 (11)	Sr2^vi—O9—Sr1^vi	104.15 (12)
O6—Sr2—O2	107.58 (13)	Te3—O9—Sr3^x	126.67 (13)
O5—Sr2—O2	71.11 (11)	Sr2^vi—O9—Sr3^x	85.92 (9)
O7^iii—Sr3—O3	104.05 (12)	Sr1^vi—O9—Sr3^x	82.45 (8)
O7^iii—Sr3—O2^i	150.69 (13)

Symmetry codes: (i) −x+1, y−1/2, −z; (ii) x, y−1, z; (iii) −x+1, y+1/2, −z; (iv) −x+2, y−1/2, −z+1; (v) −x+2, y+1/2, −z+1; (vi) −x+2, y−1/2, −z; (vii) −x+2, y+1/2, −z; (viii) x, y+1, z; (ix) x−1, y, z; (x) x+1, y, z.

(CaTeO3-MDO2-idealised) calcium(II) tellurium(IV) oxide - gamma MDO2 idealized

Crystal data

CaO3Te	β = 110.82 (3)°
Mr = 215.68	V = 1013.6 (3) Å^3
Monoclinic, P21/c	Z = 12
a = 8.4010 (17) Å	? radiation, λ = ? Å
b = 5.6913 (11) Å	× × mm
c = 22.680 (5) Å

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Te1	0.3299	0.2500	0.1255
Te2	0.6859	0.2500	0.0121
Ca2	0.0188	0.7500	0.0584
O4	0.7478	0.2500	0.0983
O5	0.8177	0.0159	0.9973
O6	0.8177	0.4841	0.9973
Te3	0.7415	0.8351	0.1639
Ca1	0.9925	0.3423	0.1826
Ca3	0.2950	0.8267	0.2227
O1	0.1462	0.0884	0.1278
O2	0.2419	0.5475	0.1449
O3	0.4707	0.1572	0.2037
O7	0.7825	0.5963	0.2221
O8	0.8466	0.0650	0.2245
O9	0.9257	0.7416	0.1439

(Ca0.55Sr0.45TeO3-idealised) calcium(II) strontium(II) tellurium(IV) oxide (0.55/0.45/1/3) idealized

Crystal data

Ca0.55O3Sr0.45Te	β = 109.975 (3)°
Mr = 236.91	V = 537.83 (18) Å^3
Monoclinic, P21	Z = 6
a = 8.5689 (17) Å	? radiation, λ = ? Å
b = 5.7805 (11) Å	× × mm
c = 11.553 (2) Å

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Te1	0.6645	0.2500	0.2472
Te2	0.3123	0.2500	0.4736
Ca2	0.0155	0.2500	0.6140
O4	0.2561	0.2500	0.3062
O5	0.1818	0.4801	0.5018
O6	0.1818	0.0199	0.5018
Te3	0.7456	0.1876	0.8315
Ca1	0.0059	0.1847	0.1387
Ca3	0.7004	0.6945	0.0549
O1	0.8401	0.4375	0.2482
O2	0.7594	0.9805	0.2081
O3	0.5333	0.3523	0.0918
O7	0.7891	0.4256	0.9462
O8	0.8372	0.9575	0.9482
O9	0.9317	0.2599	0.7907

(Ca0.77Sr0.33TeO3-idealised) calcium(II) strontium(II) tellurium(IV) oxide (0.77/0.23/1/3) - idealized

Crystal data

CaO3Te	β = 110.081 (1)°
Mr = 226.61	V = 524.31 (6) Å^3
Monoclinic, P21	Z = 6
a = 8.4941 (6) Å	? radiation, λ = ? Å
b = 5.7368 (4) Å	× × mm
c = 11.4562 (8) Å

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Te1	0.6655	0.2500	0.2472
Te2	0.6880	0.7500	0.5261
Ca2	0.9832	0.7500	0.3851
O4	0.7464	0.7500	0.6957
O5	0.8189	0.5171	0.4971
O6	0.8189	−0.0171	0.4971
Te3	0.7443	0.3154	0.8307
Ca1	0.0062	0.3192	0.1378
Ca3	0.2984	0.3078	0.9453
O1	0.8437	0.0642	0.2462
O2	0.7589	0.5226	0.2074
O3	0.5307	0.1435	0.0914
O7	0.7886	0.0766	0.9471
O8	0.8414	0.5446	0.9488
O9	0.9285	0.2347	0.7877