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Single crystals and microcrystalline samples of the calcium tellurate(IV) phases α-, β-, β′- and γ-CaTeO3 as well as of two solid solutions CaxSr1 − 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 [TeIVO3]2− units and [(Ca,Sr)Ox] (x = 6–8) polyhedra. All structures exhibit channels in which the TeIV 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 CaxSr1 − 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109002997/sn5078sup1.cif
Contains datablocks alpha, b-CaTeO3-275, 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, CaTeO3-MDO2-idealised, Ca0.55Sr0.45TeO3-idealised, Ca0.77Sr0.33TeO3-idealised, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078alphasup2.hkl
Contains datablock alpha

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Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078b-CaTeO3-275sup3.hkl
Contains datablock b-CaTeO3-275

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078b-CaTeO3-295sup4.hkl
Contains datablock b-CaTeO3-295

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Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078b-CaTeO3-325sup5.hkl
Contains datablock b-CaTeO3-325

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Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078b-CaTeO3-350sup6.hkl
Contains datablock b-CaTeO3-350

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078bprime-CaTeO3-200sup7.hkl
Contains datablock bprime-CaTeO3-200

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078bprime-CaTeO3-250sup8.hkl
Contains datablock bprime-CaTeO3-250

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078bprime-CaTeO3-275sup9.hkl
Contains datablock bprime-CaTeO3-275

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078g-CaTeO3sup10.hkl
Contains datablock g-CaTeO3

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Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078Ca0.55Sr0.45TeO3sup11.hkl
Contains datablock Ca0.55Sr0.45TeO3

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768109002997/sn5078Ca0.77Sr0.23TeO3sup12.hkl
Contains datablock Ca0.77Sr0.23TeO3

Computing details top

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 top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
(alpha) calcium(II) tellurium(IV) oxide - alpha top
Crystal data top
O3Te·CaDx = 4.406 Mg m3
Mr = 215.68Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P43Cell parameters from 4575 reflections
Hall symbol: P 4cwθ = 3.4–30.4°
a = 12.107 (1) ŵ = 10.52 mm1
c = 11.0911 (18) ÅT = 295 K
V = 1625.7 (3) Å3Fragment, colourless
Z = 200.06 × 0.06 × 0.02 mm
F(000) = 1920
Data collection top
Bruker SMART APEX CCD
diffractometer
4932 independent reflections
Radiation source: fine-focus sealed tube4591 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.042
ω scansθmax = 30.5°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
h = 1717
Tmin = 0.571, Tmax = 0.817k = 1717
18973 measured reflectionsl = 1515
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.030 w = 1/[σ2(Fo2) + (0.0238P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.058(Δ/σ)max = 0.001
S = 1.03Δρmax = 1.60 e Å3
4932 reflectionsΔρmin = 0.91 e Å3
226 parametersAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
1 restraintAbsolute structure parameter: 0.05 (3)
Crystal data top
O3Te·CaZ = 20
Mr = 215.68Mo Kα radiation
Tetragonal, P43µ = 10.52 mm1
a = 12.107 (1) ÅT = 295 K
c = 11.0911 (18) Å0.06 × 0.06 × 0.02 mm
V = 1625.7 (3) Å3
Data collection top
Bruker SMART APEX CCD
diffractometer
4932 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
4591 reflections with I > 2σ(I)
Tmin = 0.571, Tmax = 0.817Rint = 0.042
18973 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0301 restraint
wR(F2) = 0.058Δρmax = 1.60 e Å3
S = 1.03Δρmin = 0.91 e Å3
4932 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
226 parametersAbsolute structure parameter: 0.05 (3)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Ca10.24339 (10)0.22740 (10)0.27425 (13)0.0100 (2)
Ca20.26510 (10)0.74143 (10)0.03616 (13)0.0109 (3)
Ca30.56630 (10)0.16230 (10)0.26708 (13)0.0097 (2)
Ca40.34495 (10)0.03956 (10)0.01503 (14)0.0120 (3)
Ca50.13681 (10)0.46137 (9)0.01819 (15)0.0096 (2)
Te10.44460 (3)0.31234 (3)0.01768 (4)0.01004 (8)
Te20.06250 (4)0.16813 (3)0.54077 (4)0.01098 (9)
Te30.00800 (3)0.38405 (3)0.25959 (4)0.00880 (8)
Te40.05797 (3)0.15718 (3)0.00413 (4)0.00873 (8)
Te50.44166 (3)0.34168 (3)0.54110 (4)0.00872 (9)
O10.0139 (4)0.4891 (4)0.3826 (4)0.0115 (10)
O20.0288 (4)0.4947 (4)0.1416 (4)0.0121 (9)
O30.1156 (4)0.2728 (4)0.6475 (4)0.0143 (10)
O40.0916 (4)0.2531 (4)0.4076 (4)0.0154 (10)
O50.0826 (4)0.2066 (4)0.5687 (4)0.0229 (12)
O60.1403 (4)0.3722 (4)0.2113 (4)0.0134 (9)
O70.4016 (4)0.2011 (4)0.0881 (4)0.0125 (10)
O80.4095 (4)0.2407 (4)0.1621 (4)0.0161 (10)
O90.3215 (4)0.3972 (4)0.0120 (5)0.0230 (11)
O100.0975 (4)0.2877 (4)0.0851 (4)0.0119 (10)
O110.0433 (4)0.2222 (4)0.0999 (4)0.0175 (10)
O120.1831 (4)0.1351 (4)0.0937 (4)0.0145 (10)
O130.4007 (4)0.2264 (4)0.6427 (4)0.0121 (10)
O140.5525 (3)0.2724 (4)0.4507 (4)0.0133 (9)
O150.3212 (4)0.3333 (4)0.4355 (4)0.0137 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ca10.0109 (6)0.0091 (6)0.0101 (6)0.0016 (4)0.0019 (5)0.0014 (5)
Ca20.0115 (6)0.0100 (6)0.0113 (6)0.0008 (5)0.0026 (5)0.0001 (5)
Ca30.0100 (5)0.0092 (5)0.0100 (6)0.0006 (4)0.0001 (5)0.0023 (5)
Ca40.0114 (6)0.0121 (6)0.0126 (6)0.0009 (5)0.0023 (6)0.0003 (5)
Ca50.0089 (6)0.0103 (5)0.0096 (5)0.0002 (5)0.0005 (5)0.0012 (6)
Te10.00855 (18)0.01056 (18)0.01101 (19)0.00022 (14)0.00068 (18)0.00165 (16)
Te20.0115 (2)0.0094 (2)0.01198 (18)0.00010 (16)0.00140 (15)0.00090 (16)
Te30.00866 (17)0.00954 (18)0.00822 (16)0.00057 (14)0.00002 (15)0.00092 (15)
Te40.00838 (19)0.00850 (17)0.00931 (17)0.00024 (15)0.00049 (15)0.00032 (14)
Te50.0078 (2)0.00882 (18)0.00949 (17)0.00006 (16)0.00045 (14)0.00010 (15)
O10.011 (2)0.012 (2)0.011 (2)0.0015 (18)0.0008 (17)0.0042 (17)
O20.013 (2)0.016 (2)0.007 (2)0.0043 (19)0.0030 (18)0.0015 (17)
O30.015 (2)0.018 (3)0.010 (2)0.002 (2)0.0056 (18)0.0056 (17)
O40.017 (2)0.018 (3)0.011 (2)0.003 (2)0.0052 (18)0.0073 (18)
O50.010 (2)0.033 (3)0.025 (3)0.003 (2)0.0012 (19)0.007 (2)
O60.012 (2)0.011 (2)0.017 (2)0.0009 (17)0.0002 (17)0.0045 (17)
O70.014 (2)0.015 (3)0.009 (2)0.0018 (19)0.0007 (18)0.0002 (17)
O80.012 (2)0.023 (3)0.013 (2)0.003 (2)0.0004 (18)0.0037 (19)
O90.012 (2)0.021 (2)0.036 (3)0.0047 (19)0.002 (2)0.014 (2)
O100.013 (2)0.011 (2)0.012 (2)0.0007 (17)0.0000 (18)0.0032 (17)
O110.010 (2)0.028 (3)0.014 (2)0.005 (2)0.0040 (17)0.007 (2)
O120.013 (2)0.017 (2)0.014 (2)0.0067 (19)0.0045 (18)0.0003 (18)
O130.011 (2)0.010 (2)0.015 (2)0.0015 (19)0.0008 (18)0.0016 (17)
O140.008 (2)0.018 (2)0.013 (2)0.0046 (18)0.0032 (17)0.0062 (17)
O150.011 (2)0.018 (2)0.012 (2)0.0002 (18)0.0033 (17)0.0004 (17)
Geometric parameters (Å, º) top
Ca1—O62.262 (4)Ca4—Te2viii3.5067 (15)
Ca1—O82.370 (5)Ca4—Te13.5162 (13)
Ca1—O42.380 (5)Ca4—Te4i3.6218 (15)
Ca1—O152.394 (5)Ca5—O92.391 (4)
Ca1—O11i2.395 (5)Ca5—O62.399 (4)
Ca1—O122.407 (5)Ca5—O7ii2.428 (5)
Ca1—Te33.5898 (13)Ca5—O13iii2.429 (4)
Ca1—Te4i3.6229 (13)Ca5—O1iv2.440 (5)
Ca1—Te23.7482 (15)Ca5—O102.441 (5)
Ca1—Ca3ii3.8021 (18)Ca5—O22.461 (5)
Ca1—Ca43.866 (2)Ca5—Te33.3345 (16)
Ca1—Ca33.9890 (17)Ca5—Te1ii3.6700 (15)
Ca2—O3iii2.317 (5)Ca5—Te5iii3.7248 (15)
Ca2—O5iv2.325 (5)Ca5—Te3iv3.7631 (16)
Ca2—O7ii2.354 (5)Te1—O91.839 (4)
Ca2—O13iii2.390 (5)Te1—O71.860 (5)
Ca2—O14v2.409 (4)Te1—O81.871 (5)
Ca2—O10ii2.432 (5)Te1—Ca2vi3.4633 (14)
Ca2—O9ii2.855 (6)Te1—Ca5vi3.6700 (15)
Ca2—Te1ii3.4632 (14)Te2—O41.834 (4)
Ca2—Te4ii3.6077 (15)Te2—O51.844 (5)
Ca2—Te5iii3.6277 (16)Te2—O31.850 (4)
Ca2—Te5v3.6905 (14)Te2—Ca3ii3.4448 (13)
Ca2—Ca53.7348 (17)Te2—Ca4ix3.5067 (15)
Ca3—O2i2.296 (5)Te2—Ca2x3.7974 (15)
Ca3—O82.421 (5)Te3—O61.880 (4)
Ca3—O1vi2.430 (5)Te3—O11.883 (4)
Ca3—O142.439 (4)Te3—O21.890 (4)
Ca3—O15vi2.449 (5)Te3—Ca4ii3.3316 (13)
Ca3—O3vi2.491 (5)Te3—Ca3ii3.5732 (15)
Ca3—O4vi2.643 (5)Te3—Ca5xi3.7630 (16)
Ca3—Te2vi3.4448 (13)Te4—O111.858 (4)
Ca3—Te5vi3.5709 (13)Te4—O101.879 (4)
Ca3—Te3vi3.5733 (15)Te4—O121.883 (4)
Ca3—Te13.6225 (15)Te4—Ca2vi3.6077 (15)
Ca3—Ca2vii3.799 (2)Te4—Ca4xii3.6218 (15)
Ca4—O72.368 (5)Te4—Ca1xii3.6229 (13)
Ca4—O1vi2.415 (5)Te5—O131.861 (5)
Ca4—O122.437 (5)Te5—O151.873 (4)
Ca4—O3viii2.448 (5)Te5—O141.874 (4)
Ca4—O10i2.449 (5)Te5—Ca3ii3.5711 (13)
Ca4—O2vi2.516 (5)Te5—Ca2x3.6278 (16)
Ca4—O5viii2.796 (5)Te5—Ca2vii3.6906 (14)
Ca4—O83.033 (5)Te5—Ca5x3.7247 (15)
Ca4—Te3vi3.3316 (13)
O6—Ca1—O8104.69 (16)O9—Ca5—O1iv133.88 (19)
O6—Ca1—O470.39 (16)O6—Ca5—O1iv132.42 (16)
O8—Ca1—O4166.59 (19)O7ii—Ca5—O1iv118.45 (16)
O6—Ca1—O1591.87 (16)O13iii—Ca5—O1iv79.13 (15)
O8—Ca1—O1591.26 (16)O9—Ca5—O1080.61 (16)
O4—Ca1—O1576.68 (17)O6—Ca5—O1091.99 (15)
O6—Ca1—O11i140.35 (17)O7ii—Ca5—O10163.48 (17)
O8—Ca1—O11i109.75 (17)O13iii—Ca5—O10114.21 (17)
O4—Ca1—O11i79.70 (17)O1iv—Ca5—O1077.10 (16)
O15—Ca1—O11i106.19 (16)O9—Ca5—O2153.28 (17)
O6—Ca1—O1286.33 (16)O6—Ca5—O265.91 (15)
O8—Ca1—O1281.48 (16)O7ii—Ca5—O277.55 (16)
O4—Ca1—O12110.10 (17)O13iii—Ca5—O2124.73 (15)
O15—Ca1—O12171.80 (17)O1iv—Ca5—O272.14 (13)
O11i—Ca1—O1280.02 (16)O10—Ca5—O2104.08 (16)
O3iii—Ca2—O5iv86.51 (18)O9—Te1—O793.7 (2)
O3iii—Ca2—O7ii162.88 (19)O9—Te1—O8103.2 (2)
O5iv—Ca2—O7ii78.15 (18)O7—Te1—O898.1 (2)
O3iii—Ca2—O13iii95.96 (16)O4—Te2—O5100.2 (2)
O5iv—Ca2—O13iii96.43 (17)O4—Te2—O393.7 (2)
O7ii—Ca2—O13iii78.47 (14)O5—Te2—O392.9 (2)
O3iii—Ca2—O14v75.74 (17)O6—Te3—O197.1 (2)
O5iv—Ca2—O14v161.95 (17)O6—Te3—O289.1 (2)
O7ii—Ca2—O14v118.92 (17)O1—Te3—O292.39 (19)
O13iii—Ca2—O14v82.41 (16)O11—Te4—O1096.2 (2)
O3iii—Ca2—O10ii77.66 (15)O11—Te4—O12103.5 (2)
O5iv—Ca2—O10ii78.38 (17)O10—Te4—O12101.0 (2)
O7ii—Ca2—O10ii106.21 (16)O13—Te5—O1597.50 (19)
O13iii—Ca2—O10ii171.91 (17)O13—Te5—O14100.3 (2)
O14v—Ca2—O10ii100.58 (16)O15—Te5—O14101.45 (19)
O3iii—Ca2—O9ii134.21 (16)Te3—O1—Ca4ii100.89 (19)
O5iv—Ca2—O9ii118.86 (17)Te3—O1—Ca3ii111.3 (2)
O7ii—Ca2—O9ii61.54 (14)Ca4ii—O1—Ca3ii117.76 (19)
O13iii—Ca2—O9ii116.08 (15)Te3—O1—Ca5xi120.5 (2)
O14v—Ca2—O9ii77.09 (13)Ca4ii—O1—Ca5xi102.97 (18)
O10ii—Ca2—O9ii71.99 (14)Ca3ii—O1—Ca5xi104.02 (17)
O2i—Ca3—O8105.60 (17)Te3—O2—Ca3xii141.1 (3)
O2i—Ca3—O1vi75.20 (14)Te3—O2—Ca599.23 (19)
O8—Ca3—O1vi77.17 (16)Ca3xii—O2—Ca5107.51 (17)
O2i—Ca3—O1481.75 (16)Te3—O2—Ca4ii97.26 (17)
O8—Ca3—O1497.68 (16)Ca3xii—O2—Ca4ii105.51 (19)
O1vi—Ca3—O14153.85 (16)Ca5—O2—Ca4ii99.27 (18)
O2i—Ca3—O15vi164.30 (16)Te2—O3—Ca2x131.1 (3)
O8—Ca3—O15vi84.47 (16)Te2—O3—Ca4ix108.6 (2)
O1vi—Ca3—O15vi119.41 (15)Ca2x—O3—Ca4ix103.54 (16)
O14—Ca3—O15vi85.02 (15)Te2—O3—Ca3ii104.07 (18)
O2i—Ca3—O3vi77.67 (16)Ca2x—O3—Ca3ii104.33 (18)
O8—Ca3—O3vi168.94 (16)Ca4ix—O3—Ca3ii101.79 (19)
O1vi—Ca3—O3vi113.86 (15)Te2—O4—Ca1125.1 (2)
O14—Ca3—O3vi72.11 (15)Te2—O4—Ca3ii99.0 (2)
O15vi—Ca3—O3vi90.27 (15)Ca1—O4—Ca3ii98.25 (17)
O2i—Ca3—O4vi111.14 (16)Te2—O5—Ca2xi161.3 (3)
O8—Ca3—O4vi123.69 (16)Te2—O5—Ca4ix96.0 (2)
O1vi—Ca3—O4vi72.93 (15)Ca2xi—O5—Ca4ix97.81 (17)
O14—Ca3—O4vi128.11 (15)Te3—O6—Ca1119.9 (2)
O15vi—Ca3—O4vi71.00 (16)Te3—O6—Ca5101.70 (18)
O3vi—Ca3—O4vi63.03 (14)Ca1—O6—Ca5129.4 (2)
O7—Ca4—O1vi97.24 (16)Te1—O7—Ca2vi110.0 (2)
O7—Ca4—O1290.80 (15)Te1—O7—Ca4112.0 (2)
O1vi—Ca4—O12122.46 (16)Ca2vi—O7—Ca4110.17 (19)
O7—Ca4—O3viii118.69 (16)Te1—O7—Ca5vi117.1 (2)
O1vi—Ca4—O3viii119.05 (16)Ca2vi—O7—Ca5vi102.67 (17)
O12—Ca4—O3viii105.55 (17)Ca4—O7—Ca5vi104.49 (18)
O7—Ca4—O10i165.89 (17)Te1—O8—Ca1132.4 (2)
O1vi—Ca4—O10i77.41 (16)Te1—O8—Ca3114.5 (2)
O12—Ca4—O10i81.42 (16)Ca1—O8—Ca3112.73 (18)
O3viii—Ca4—O10i74.95 (15)Te1—O8—Ca488.32 (17)
O7—Ca4—O2vi77.60 (17)Ca1—O8—Ca490.54 (16)
O1vi—Ca4—O2vi67.00 (14)Ca3—O8—Ca498.40 (16)
O12—Ca4—O2vi166.31 (17)Te1—O9—Ca5156.1 (3)
O3viii—Ca4—O2vi74.51 (15)Te1—O9—Ca2vi92.51 (19)
O10i—Ca4—O2vi111.40 (16)Ca5—O9—Ca2vi92.41 (16)
O7—Ca4—O5viii69.10 (15)Te4—O10—Ca2vi113.0 (2)
O1vi—Ca4—O5viii160.51 (15)Te4—O10—Ca5123.3 (2)
O12—Ca4—O5viii73.05 (15)Ca2vi—O10—Ca5102.47 (17)
O3viii—Ca4—O5viii60.97 (15)Te4—O10—Ca4xii112.9 (2)
O10i—Ca4—O5viii119.02 (15)Ca2vi—O10—Ca4xii100.17 (16)
O2vi—Ca4—O5viii95.74 (15)Ca5—O10—Ca4xii101.93 (17)
O7—Ca4—O861.45 (13)Te4—O11—Ca1xii116.2 (2)
O1vi—Ca4—O866.35 (14)Te4—O12—Ca1131.1 (2)
O12—Ca4—O868.50 (14)Te4—O12—Ca4120.5 (2)
O3viii—Ca4—O8173.95 (15)Ca1—O12—Ca4105.94 (17)
O10i—Ca4—O8104.59 (15)Te5—O13—Ca2x116.6 (2)
O2vi—Ca4—O8110.98 (14)Te5—O13—Ca5x119.9 (2)
O5viii—Ca4—O8115.04 (13)Ca2x—O13—Ca5x101.59 (17)
O9—Ca5—O687.83 (16)Te5—O14—Ca2vii118.5 (2)
O9—Ca5—O7ii90.80 (17)Te5—O14—Ca3137.8 (2)
O6—Ca5—O7ii73.50 (15)Ca2vii—O14—Ca3103.17 (16)
O9—Ca5—O13iii74.08 (16)Te5—O15—Ca1143.4 (2)
O6—Ca5—O13iii144.39 (16)Te5—O15—Ca3ii110.72 (19)
O7ii—Ca5—O13iii76.32 (14)Ca1—O15—Ca3ii103.45 (16)
Symmetry codes: (i) y, x, z+1/4; (ii) y, x+1, z+1/4; (iii) y, x+1, z3/4; (iv) x, y+1, z1/2; (v) x+1, y+1, z1/2; (vi) y+1, x, z1/4; (vii) x+1, y+1, z+1/2; (viii) y, x, z3/4; (ix) y, x, z+3/4; (x) y+1, x, z+3/4; (xi) x, y+1, z+1/2; (xii) y, x, z1/4.
(b-CaTeO3-275) calcium(II) tellurium(IV) oxide - beta top
Crystal data top
CaO3TeZ = 18
Mr = 215.68F(000) = 1728
Triclinic, P1Dx = 4.243 Mg m3
Hall symbol: P 1Mo Kα radiation, λ = 0.71073 Å
a = 25.6201 (4) ÅCell parameters from 25813 reflections
b = 10.2408 (2) Åθ = 2.1–36.3°
c = 11.3279 (2) ŵ = 10.13 mm1
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) Å3
Data collection top
Nonius Kappa-CCD
diffractometer
25813 independent reflections
Radiation source: fine-focus sealed tube19328 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.000
ω–scansθmax = 36.3°, θmin = 2.1°
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
h = 4141
Tmin = 0.376, Tmax = 0.786k = 1716
25813 measured reflectionsl = 1818
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0388P)2 + 7.5688P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.053(Δ/σ)max = 0.026
wR(F2) = 0.113Δρmax = 3.58 e Å3
S = 1.04Δρmin = 3.85 e Å3
25813 reflectionsExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
543 parametersExtinction coefficient: 0.00091 (3)
3 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.48 (3)
Crystal data top
CaO3Teγ = 33.016 (1)°
Mr = 215.68V = 1519.28 (5) Å3
Triclinic, P1Z = 18
a = 25.6201 (4) ÅMo Kα radiation
b = 10.2408 (2) ŵ = 10.13 mm1
c = 11.3279 (2) ÅT = 275 K
α = 107.218 (1)°0.12 × 0.08 × 0.03 mm
β = 110.245 (2)°
Data collection top
Nonius Kappa-CCD
diffractometer
25813 independent reflections
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
19328 reflections with I > 2σ(I)
Tmin = 0.376, Tmax = 0.786Rint = 0.000
25813 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0533 restraints
wR(F2) = 0.113Δρmax = 3.58 e Å3
S = 1.04Δρmin = 3.85 e Å3
25813 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
543 parametersAbsolute structure parameter: 0.48 (3)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Te110.19456 (6)0.22060 (13)0.26545 (8)0.01377 (16)
Te120.52108 (6)0.26272 (15)0.24839 (8)0.01821 (17)
Te130.14100 (5)0.24898 (13)0.73516 (7)0.00966 (15)
Te140.14412 (5)0.25928 (12)0.26327 (7)0.00950 (15)
Te150.47043 (6)0.22541 (15)0.25933 (8)0.01787 (17)
Te160.19992 (6)0.21440 (13)0.25637 (8)0.01333 (15)
Te210.02402 (6)0.26797 (14)0.47512 (7)0.01490 (16)
Te220.35186 (6)0.23200 (16)0.45933 (8)0.01757 (18)
Te230.32036 (6)0.75628 (14)0.44475 (8)0.01504 (17)
Te240.32617 (6)0.23612 (13)0.43965 (8)0.01532 (17)
Te250.36180 (6)0.26271 (16)0.53810 (9)0.01765 (18)
Te260.02787 (6)0.26934 (14)0.52031 (7)0.01552 (17)
Te310.16691 (6)0.26742 (14)0.16499 (7)0.01255 (15)
Te320.47748 (6)0.69622 (12)0.15611 (7)0.01294 (15)
Te330.13385 (6)0.20567 (13)0.17986 (7)0.01126 (15)
Te340.13830 (6)0.22286 (13)0.82285 (7)0.01270 (16)
Te350.47281 (6)0.69647 (12)0.84944 (7)0.01172 (14)
Te360.16613 (6)0.27778 (13)0.17126 (7)0.01266 (15)
Ca110.07336 (18)0.2885 (4)0.1300 (2)0.0124 (5)
Ca120.24215 (19)0.2105 (4)0.1174 (3)0.0152 (5)
Ca130.59507 (18)0.2513 (4)0.1450 (2)0.0147 (5)
Ca140.4081 (2)0.2551 (5)0.1362 (3)0.0136 (5)
Ca150.23999 (18)0.1991 (4)0.8786 (2)0.0145 (5)
Ca160.07423 (18)0.2806 (4)0.8653 (2)0.0126 (5)
Ca210.07958 (19)0.2404 (4)0.6272 (2)0.0139 (5)
Ca220.25671 (19)0.2699 (4)0.5791 (2)0.0148 (5)
Ca230.4266 (2)0.7818 (4)0.6345 (2)0.0175 (5)
Ca240.56882 (19)1.2301 (4)0.3748 (2)0.0190 (5)
Ca250.2625 (2)0.2765 (4)0.4184 (2)0.0161 (5)
Ca260.07507 (18)0.2413 (4)0.3640 (2)0.0128 (5)
Ca310.02235 (19)0.2353 (4)0.0383 (2)0.0138 (5)
Ca320.35047 (18)0.2362 (4)0.0660 (2)0.0119 (5)
Ca330.67986 (18)0.2461 (4)0.0405 (2)0.0130 (4)
Ca340.32641 (18)0.2203 (5)0.0431 (3)0.0170 (5)
Ca350.34874 (19)0.2372 (4)0.0646 (2)0.0120 (5)
Ca360.02092 (19)0.2265 (4)0.0361 (3)0.0145 (5)
O110.2018 (6)0.0261 (14)0.2568 (8)0.0190 (18)*
O120.5562 (5)1.9667 (12)0.2035 (7)0.0179 (14)*
O130.1263 (6)0.0637 (13)0.7925 (7)0.0116 (15)*
O140.1249 (6)0.0644 (13)0.2037 (8)0.0143 (16)*
O150.4646 (5)0.0405 (12)0.2323 (7)0.0183 (14)*
O160.2053 (6)0.0215 (13)0.2513 (7)0.0120 (15)*
O210.0737 (7)0.5034 (15)0.2133 (8)0.0222 (19)*
O220.3878 (6)0.4868 (14)0.2564 (8)0.0281 (18)*
O230.1768 (5)0.4464 (12)0.8794 (7)0.0123 (14)*
O240.1834 (6)0.4664 (14)0.1253 (8)0.0190 (17)*
O250.5967 (6)0.5222 (14)0.2477 (8)0.0288 (18)*
O260.0781 (6)0.4937 (13)0.2095 (7)0.0134 (15)*
O310.2797 (6)0.8831 (15)0.1159 (8)0.0262 (19)*
O320.5298 (5)0.6246 (12)0.0888 (6)0.0216 (14)*
O330.2605 (6)0.4507 (14)0.6280 (8)0.0184 (17)*
O340.2644 (6)0.4513 (14)0.3713 (7)0.0163 (16)*
O350.4028 (6)0.1568 (16)0.0995 (8)0.041 (2)*
O360.2832 (6)0.1072 (13)0.1012 (7)0.0156 (15)*
O410.0026 (6)0.2494 (14)0.3040 (8)0.0197 (17)*
O420.3335 (7)0.2261 (15)0.2861 (8)0.0256 (19)*
O430.4058 (5)0.9719 (13)0.3142 (7)0.0181 (15)*
O440.4176 (6)0.0296 (13)0.3021 (7)0.0204 (16)*
O450.3377 (7)0.2460 (15)0.7108 (8)0.0240 (18)*
O460.0050 (7)0.2671 (15)0.6925 (9)0.026 (2)*
O510.0502 (6)0.4938 (15)0.4971 (8)0.0230 (18)*
O520.4186 (6)0.5146 (15)0.4880 (8)0.0300 (19)*
O530.2916 (6)0.5258 (13)0.3448 (7)0.0207 (16)*
O540.2727 (6)0.4997 (14)0.3504 (7)0.0228 (17)*
O550.4120 (6)0.5303 (14)0.5144 (7)0.0230 (16)*
O560.0600 (6)0.5007 (15)0.4940 (8)0.0258 (19)*
O610.0986 (6)0.0184 (14)0.5172 (8)0.0195 (17)*
O620.2337 (6)0.0416 (15)0.4826 (8)0.0203 (18)*
O630.4159 (5)0.9180 (12)0.5207 (6)0.0170 (13)*
O640.4203 (6)0.1142 (14)0.4997 (7)0.0259 (17)*
O650.2388 (6)0.0460 (15)0.5140 (8)0.0211 (18)*
O660.0938 (6)0.0204 (14)0.4774 (8)0.0187 (17)*
O710.0584 (6)0.4847 (14)0.0490 (8)0.0168 (17)*
O720.3822 (6)0.4807 (13)0.0176 (7)0.0142 (16)*
O730.2516 (6)0.4984 (14)0.1032 (7)0.0196 (16)*
O740.2576 (6)0.4998 (14)0.9160 (7)0.0194 (16)*
O750.3792 (5)0.4841 (13)0.0148 (7)0.0123 (15)*
O760.0578 (6)0.5188 (13)0.0538 (7)0.0108 (15)*
O810.2219 (6)0.0337 (14)0.0376 (7)0.0171 (16)*
O820.5437 (6)0.0369 (13)0.0505 (7)0.0110 (15)*
O830.1349 (6)0.0338 (15)0.0720 (8)0.0205 (18)*
O840.1290 (7)0.0268 (15)0.0748 (8)0.0224 (19)*
O850.5412 (6)0.9637 (14)0.0464 (8)0.0172 (17)*
O860.2259 (6)0.0390 (14)0.0511 (8)0.0194 (17)*
O910.1051 (6)0.7429 (14)0.2028 (8)0.0191 (17)*
O920.3919 (5)1.6403 (12)0.1836 (7)0.0152 (15)*
O930.0445 (6)0.0913 (13)0.1070 (7)0.0151 (16)*
O940.0487 (6)0.1061 (14)0.8937 (8)0.0166 (16)*
O950.3838 (5)0.6375 (13)0.8269 (7)0.0162 (15)*
O960.1086 (6)0.2540 (14)0.2066 (7)0.0178 (17)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Te110.0138 (3)0.0104 (3)0.0166 (4)0.0094 (3)0.0073 (3)0.0026 (3)
Te120.0164 (3)0.0252 (4)0.0167 (4)0.0172 (3)0.0015 (3)0.0082 (3)
Te130.0084 (3)0.0089 (3)0.0099 (3)0.0068 (3)0.0017 (3)0.0002 (2)
Te140.0091 (3)0.0093 (3)0.0093 (3)0.0074 (3)0.0016 (3)0.0004 (3)
Te150.0184 (3)0.0288 (4)0.0123 (3)0.0204 (3)0.0048 (3)0.0095 (3)
Te160.0131 (3)0.0117 (3)0.0157 (4)0.0098 (3)0.0051 (3)0.0004 (3)
Te210.0150 (4)0.0159 (4)0.0118 (4)0.0124 (3)0.0035 (3)0.0013 (3)
Te220.0206 (4)0.0250 (4)0.0129 (4)0.0201 (4)0.0035 (3)0.0021 (3)
Te230.0132 (4)0.0160 (4)0.0133 (4)0.0118 (3)0.0009 (3)0.0009 (3)
Te240.0143 (4)0.0148 (4)0.0130 (4)0.0113 (4)0.0010 (3)0.0017 (3)
Te250.0215 (4)0.0276 (4)0.0121 (3)0.0222 (4)0.0037 (3)0.0030 (3)
Te260.0156 (4)0.0167 (4)0.0123 (4)0.0133 (4)0.0026 (3)0.0014 (3)
Te310.0119 (3)0.0135 (3)0.0115 (4)0.0102 (3)0.0005 (3)0.0027 (3)
Te320.0113 (3)0.0095 (3)0.0112 (3)0.0071 (3)0.0028 (3)0.0004 (2)
Te330.0101 (3)0.0112 (3)0.0104 (3)0.0084 (3)0.0020 (3)0.0001 (2)
Te340.0099 (3)0.0139 (3)0.0105 (4)0.0092 (3)0.0016 (3)0.0001 (3)
Te350.0110 (3)0.0097 (3)0.0114 (3)0.0079 (3)0.0031 (2)0.0003 (2)
Te360.0129 (3)0.0125 (3)0.0118 (4)0.0103 (3)0.0011 (3)0.0018 (3)
Ca110.0112 (11)0.0082 (10)0.0139 (11)0.0069 (10)0.0046 (9)0.0004 (8)
Ca120.0099 (11)0.0122 (10)0.0192 (13)0.0079 (10)0.0006 (9)0.0047 (9)
Ca130.0108 (10)0.0126 (10)0.0109 (10)0.0076 (9)0.0019 (8)0.0018 (8)
Ca140.0121 (10)0.0128 (10)0.0135 (11)0.0096 (10)0.0059 (8)0.0027 (8)
Ca150.0110 (11)0.0164 (11)0.0144 (12)0.0101 (10)0.0018 (9)0.0049 (9)
Ca160.0132 (11)0.0150 (11)0.0117 (11)0.0121 (10)0.0020 (9)0.0004 (9)
Ca210.0154 (11)0.0130 (10)0.0115 (11)0.0109 (10)0.0066 (8)0.0025 (8)
Ca220.0141 (11)0.0086 (10)0.0141 (11)0.0080 (9)0.0005 (9)0.0024 (8)
Ca230.0126 (10)0.0113 (9)0.0130 (11)0.0060 (9)0.0039 (8)0.0040 (8)
Ca240.0116 (10)0.0107 (9)0.0162 (12)0.0044 (9)0.0060 (9)0.0038 (8)
Ca250.0215 (12)0.0158 (11)0.0119 (11)0.0152 (11)0.0050 (9)0.0008 (8)
Ca260.0130 (11)0.0091 (10)0.0119 (10)0.0081 (10)0.0019 (8)0.0016 (8)
Ca310.0179 (12)0.0117 (10)0.0109 (11)0.0123 (10)0.0025 (9)0.0010 (8)
Ca320.0121 (11)0.0121 (10)0.0118 (12)0.0102 (10)0.0004 (8)0.0013 (8)
Ca330.0099 (10)0.0149 (10)0.0106 (11)0.0096 (9)0.0008 (8)0.0013 (8)
Ca340.0113 (11)0.0184 (11)0.0131 (11)0.0106 (10)0.0038 (9)0.0009 (9)
Ca350.0141 (11)0.0132 (10)0.0102 (12)0.0114 (10)0.0029 (8)0.0003 (8)
Ca360.0157 (12)0.0139 (11)0.0153 (12)0.0120 (10)0.0024 (9)0.0032 (9)
Geometric parameters (Å, º) top
Te11—O31i1.838 (9)Ca14—O442.393 (8)
Te11—O111.870 (8)Ca14—O72i2.407 (8)
Te11—O21i1.877 (9)Ca14—O74iii2.445 (9)
Te11—Ca16ii3.394 (3)Ca14—O85viii2.451 (8)
Te11—Ca323.409 (2)Ca14—O822.496 (8)
Te11—Ca22ii3.763 (2)Ca14—O12iv2.582 (8)
Te11—Ca21iii3.785 (3)Ca14—O54i2.720 (8)
Te12—O12iv1.853 (7)Ca14—O22i2.908 (8)
Te12—O22i1.865 (8)Ca14—Te32i3.288 (3)
Te12—O32i1.889 (7)Ca14—Te35v3.547 (3)
Te12—Ca32i3.474 (3)Ca15—O452.310 (9)
Te12—Ca143.604 (3)Ca15—O83vii2.320 (9)
Te12—Ca23v3.756 (3)Ca15—O132.397 (8)
Te12—Ca333.786 (3)Ca15—O75vii2.477 (8)
Te12—Ca22iii3.823 (3)Ca15—O86vii2.486 (8)
Te12—Ca35vi3.830 (3)Ca15—O952.530 (8)
Te13—O331.849 (8)Ca15—O96vii2.682 (8)
Te13—O131.879 (7)Ca15—Te36vii3.370 (3)
Te13—O231.889 (7)Ca15—Te33vii3.577 (3)
Te13—Ca36vii3.628 (3)Ca15—Ca31vii3.716 (4)
Te13—Ca213.683 (2)Ca15—Ca35vii3.756 (4)
Te13—Ca31vii3.740 (3)Ca16—O462.352 (9)
Te13—Ca253.747 (3)Ca16—O84vii2.352 (9)
Te14—O241.871 (8)Ca16—O76xv2.424 (9)
Te14—O341.874 (8)Ca16—O11vii2.468 (9)
Te14—O141.896 (8)Ca16—O71xv2.502 (8)
Te14—Ca313.647 (3)Ca16—O81vii2.507 (8)
Te14—Ca263.665 (2)Ca16—O21xv2.607 (9)
Te14—Ca223.700 (3)Ca16—O96xv2.746 (8)
Te14—Ca363.744 (3)Ca16—Te36xv3.344 (3)
Te15—O251.814 (8)Ca16—Te31vii3.367 (3)
Te15—O351.821 (9)Ca16—Te11vii3.394 (3)
Te15—O151.882 (7)Ca16—Ca31xv3.780 (3)
Te15—Ca343.545 (3)Ca21—O96vii2.327 (9)
Te15—Ca133.632 (3)Ca21—O652.330 (9)
Te15—Ca35viii3.707 (3)Ca21—O56ix2.342 (9)
Te15—Ca24viii3.730 (3)Ca21—O21vii2.485 (9)
Te15—Ca25viii3.803 (3)Ca21—O612.522 (9)
Te16—O361.862 (7)Ca21—O132.546 (7)
Te16—O261.866 (8)Ca21—O512.574 (9)
Te16—O161.878 (7)Ca21—Ca253.703 (3)
Te16—Ca353.360 (2)Ca21—Te11xii3.785 (3)
Te16—Ca113.403 (3)Ca21—Ca31vii3.800 (4)
Te16—Ca253.778 (2)Ca22—O22vii2.301 (9)
Te16—Ca26ix3.797 (3)Ca22—O662.340 (9)
Te21—O411.829 (9)Ca22—O54vii2.369 (8)
Te21—O611.864 (9)Ca22—O622.402 (9)
Te21—O511.865 (8)Ca22—O11vii2.439 (8)
Te21—Ca213.422 (3)Ca22—O342.480 (8)
Te22—O521.811 (8)Ca22—O522.924 (9)
Te22—O621.839 (9)Ca22—Ca24xi3.649 (4)
Te22—O421.859 (9)Ca22—Te24xii3.651 (2)
Te22—Ca223.482 (3)Ca22—Ca263.721 (3)
Te23—O631.813 (7)Ca23—O552.298 (8)
Te23—O431.855 (7)Ca23—O332.342 (9)
Te23—O531.864 (7)Ca23—O632.374 (7)
Te23—Ca13x3.357 (3)Ca23—O952.381 (8)
Te23—Ca243.418 (3)Ca23—O64xiii2.414 (8)
Te23—Ca253.694 (3)Ca23—O12xvi2.461 (7)
Te23—Ca233.824 (3)Ca23—O44xiii2.608 (8)
Te24—O54i1.828 (8)Ca23—Te24xiii3.417 (3)
Te24—O641.850 (8)Ca23—Ca33xiii3.667 (4)
Te24—O441.872 (8)Ca23—Ca253.686 (4)
Te24—Ca143.399 (3)Ca23—Ca14xiii3.730 (4)
Te24—Ca23v3.417 (3)Ca24—O64xiii2.309 (8)
Te24—Ca22iii3.651 (2)Ca24—O15x2.312 (7)
Te25—O451.850 (9)Ca24—O92xvii2.328 (8)
Te25—O651.855 (9)Ca24—O52xviii2.340 (9)
Te25—O551.877 (8)Ca24—O34xviii2.342 (9)
Te25—Ca253.382 (3)Ca24—O632.438 (7)
Te26—O561.833 (8)Ca24—O432.701 (8)
Te26—O461.833 (9)Ca24—Te32xviii3.572 (3)
Te26—O661.855 (9)Ca24—Ca22xviii3.649 (4)
Te26—Ca263.440 (3)Ca24—Te15x3.730 (3)
Te31—O91i1.864 (8)Ca24—Ca13x3.737 (4)
Te31—O811.872 (8)Ca25—O532.325 (8)
Te31—O71i1.874 (8)Ca25—O612.342 (9)
Te31—Ca11i3.341 (3)Ca25—O652.401 (9)
Te31—Ca123.361 (3)Ca25—O162.459 (7)
Te31—Ca16ii3.367 (3)Ca25—O25x2.463 (8)
Te31—Ca31i3.790 (3)Ca25—O332.527 (8)
Te32—O82ix1.863 (7)Ca25—O552.669 (9)
Te32—O92i1.870 (8)Ca26—O91i2.305 (9)
Te32—O721.912 (8)Ca26—O51i2.321 (8)
Te32—Ca123.233 (3)Ca26—O622.344 (9)
Te32—Ca14ix3.288 (3)Ca26—O26i2.455 (8)
Te32—Ca13ix3.538 (3)Ca26—O142.503 (8)
Te32—Ca24xi3.571 (3)Ca26—O662.543 (9)
Te33—O831.837 (8)Ca26—O562.645 (9)
Te33—O731.845 (8)Ca26—Ca363.720 (4)
Te33—O931.880 (8)Ca26—Te16i3.796 (3)
Te33—Ca313.528 (3)Ca31—O94ii2.293 (9)
Te33—Ca15ii3.577 (3)Ca31—O712.294 (8)
Te33—Ca13x3.735 (3)Ca31—O212.392 (9)
Te33—Ca113.754 (2)Ca31—O932.433 (8)
Te34—O84vii1.856 (8)Ca31—O13ii2.534 (8)
Te34—O941.857 (9)Ca31—O242.643 (9)
Te34—O741.871 (8)Ca31—O832.866 (9)
Te34—Ca12vii3.521 (3)Ca31—Ca363.715 (2)
Te34—Ca36vii3.523 (3)Ca31—Ca15ii3.716 (4)
Te34—Ca14xii3.721 (3)Ca31—Te13ii3.740 (3)
Te34—Ca163.794 (2)Ca32—O352.270 (9)
Te35—O85vii1.852 (8)Ca32—O722.299 (8)
Te35—O75vii1.878 (8)Ca32—O812.313 (9)
Te35—O951.907 (8)Ca32—O31i2.487 (9)
Te35—Ca153.211 (3)Ca32—O222.487 (8)
Te35—Ca13xiii3.315 (3)Ca32—O322.561 (7)
Te35—Ca14xiii3.547 (3)Ca32—O112.641 (9)
Te35—Ca233.617 (3)Ca32—Te12ix3.474 (3)
Te35—Ca35vii3.810 (2)Ca32—Ca16ii3.810 (4)
Te35—Ca34xiii3.823 (3)Ca32—Ca14ix3.926 (3)
Te36—O861.836 (8)Ca33—O36vi2.313 (8)
Te36—O961.860 (8)Ca33—O822.323 (8)
Te36—O761.861 (7)Ca33—O73viii2.327 (8)
Te36—Ca16xiv3.344 (3)Ca33—O23v2.334 (8)
Te36—Ca15ii3.370 (3)Ca33—O12iv2.348 (7)
Te36—Ca113.388 (3)Ca33—O95v2.614 (7)
Te36—Ca36ix3.804 (3)Ca33—Ca23v3.667 (4)
Ca11—O412.368 (8)Ca33—Ca15v3.999 (4)
Ca11—O832.378 (8)Ca33—Ca36viii4.175 (3)
Ca11—O712.439 (9)Ca34—O85viii2.301 (9)
Ca11—O762.480 (8)Ca34—O31i2.303 (9)
Ca11—O162.507 (8)Ca34—O24i2.338 (9)
Ca11—O862.611 (8)Ca34—O74iii2.369 (8)
Ca11—O262.620 (8)Ca34—O152.557 (7)
Ca11—O912.687 (8)Ca34—O352.660 (9)
Ca11—Te31ix3.341 (3)Ca34—O92iv2.865 (7)
Ca12—O842.365 (9)Ca34—Ca24viii3.818 (4)
Ca12—O422.369 (9)Ca34—Te35v3.823 (3)
Ca12—O142.419 (9)Ca35—O32x2.244 (7)
Ca12—O722.473 (9)Ca35—O862.315 (9)
Ca12—O812.486 (8)Ca35—O752.316 (8)
Ca12—O92i2.509 (7)Ca35—O25x2.351 (8)
Ca12—O91i2.758 (8)Ca35—O362.425 (7)
Ca12—O74ii2.965 (8)Ca35—O162.570 (8)
Ca12—Te34ii3.521 (3)Ca35—Te15x3.707 (3)
Ca12—Ca363.723 (4)Ca35—Ca15ii3.756 (4)
Ca13—O152.394 (8)Ca35—Te35ii3.810 (2)
Ca13—O73viii2.431 (9)Ca35—Te12xix3.830 (3)
Ca13—O822.443 (8)Ca36—O932.307 (8)
Ca13—O75viii2.446 (7)Ca36—O76i2.347 (8)
Ca13—O53viii2.482 (8)Ca36—O26i2.415 (8)
Ca13—O43viii2.500 (8)Ca36—O94ii2.437 (8)
Ca13—O85viii2.536 (9)Ca36—O142.492 (8)
Ca13—Te35v3.315 (3)Ca36—O23ii2.560 (8)
Ca13—Te23viii3.357 (3)Ca36—O842.787 (10)
Ca13—Te32i3.539 (3)Ca36—Te34ii3.523 (3)
Ca13—Ca333.543 (4)Ca36—Te13ii3.628 (3)
O31i—Te11—O1194.6 (4)O71—Ca31—O13ii122.6 (3)
O31i—Te11—O21i101.5 (4)O21—Ca31—O13ii80.3 (3)
O11—Te11—O21i93.3 (4)O93—Ca31—O13ii90.3 (3)
O12iv—Te12—O22i95.1 (3)O94ii—Ca31—O2481.8 (3)
O12iv—Te12—O32i101.2 (3)O71—Ca31—O2479.5 (3)
O22i—Te12—O32i89.8 (3)O21—Ca31—O24106.1 (3)
O33—Te13—O1399.4 (3)O93—Ca31—O2480.1 (3)
O33—Te13—O23101.6 (3)O13ii—Ca31—O24157.9 (3)
O13—Te13—O2398.1 (3)O94ii—Ca31—O83129.4 (3)
O24—Te14—O34101.2 (3)O71—Ca31—O8369.0 (3)
O24—Te14—O14100.5 (3)O21—Ca31—O83123.0 (3)
O34—Te14—O1497.9 (3)O93—Ca31—O8361.1 (3)
O25—Te15—O35104.6 (4)O13ii—Ca31—O8376.9 (3)
O25—Te15—O1599.2 (3)O35—Ca32—O72103.7 (3)
O35—Te15—O1588.3 (4)O35—Ca32—O8182.7 (3)
O36—Te16—O26101.3 (3)O72—Ca32—O8177.4 (3)
O36—Te16—O1692.9 (3)O35—Ca32—O31i70.9 (3)
O26—Te16—O1694.1 (3)O72—Ca32—O31i163.1 (3)
O41—Te21—O61103.8 (4)O81—Ca32—O31i85.9 (3)
O41—Te21—O51103.2 (4)O35—Ca32—O22147.3 (3)
O61—Te21—O5191.2 (4)O72—Ca32—O2281.8 (3)
O54i—Te24—O64102.1 (3)O81—Ca32—O22129.5 (3)
O54i—Te24—O4495.2 (3)O31i—Ca32—O22111.6 (3)
O64—Te24—O4491.6 (3)O35—Ca32—O3285.0 (3)
O45—Te25—O65100.3 (4)O72—Ca32—O3284.3 (3)
O45—Te25—O55104.3 (3)O81—Ca32—O32154.8 (3)
O65—Te25—O5593.4 (4)O31i—Ca32—O32110.6 (3)
O91i—Te31—O8194.7 (3)O22—Ca32—O3263.3 (2)
O91i—Te31—O71i93.7 (4)O35—Ca32—O11132.5 (3)
O81—Te31—O71i91.8 (4)O72—Ca32—O11114.7 (3)
O82ix—Te32—O92i97.5 (3)O81—Ca32—O1179.6 (3)
O82ix—Te32—O7292.2 (3)O31i—Ca32—O1164.1 (3)
O92i—Te32—O7289.4 (3)O22—Ca32—O1168.4 (3)
O83—Te33—O7396.8 (4)O32—Ca32—O11124.4 (3)
O83—Te33—O9393.9 (4)O36vi—Ca33—O8285.7 (3)
O73—Te33—O93102.1 (4)O36vi—Ca33—O73viii94.1 (3)
O84vii—Te34—O9492.1 (4)O82—Ca33—O73viii83.3 (3)
O84vii—Te34—O7494.6 (4)O36vi—Ca33—O23v94.7 (3)
O94—Te34—O74102.4 (4)O82—Ca33—O23v175.3 (3)
O85vii—Te35—O75vii92.9 (3)O73viii—Ca33—O23v92.0 (3)
O85vii—Te35—O9598.1 (3)O36vi—Ca33—O12iv107.3 (3)
O75vii—Te35—O9588.0 (3)O82—Ca33—O12iv79.6 (3)
O86—Te36—O9693.5 (4)O73viii—Ca33—O12iv151.4 (3)
O86—Te36—O7693.1 (3)O23v—Ca33—O12iv104.7 (3)
O96—Te36—O7693.5 (3)O36vi—Ca33—O95v169.3 (3)
O41—Ca11—O8376.7 (3)O82—Ca33—O95v84.1 (3)
O41—Ca11—O7178.7 (3)O73viii—Ca33—O95v81.8 (3)
O83—Ca11—O7175.8 (3)O23v—Ca33—O95v95.3 (3)
O41—Ca11—O76150.7 (3)O12iv—Ca33—O95v73.8 (2)
O83—Ca11—O76112.9 (3)O85viii—Ca34—O31i88.4 (3)
O71—Ca11—O7677.3 (3)O85viii—Ca34—O24i170.0 (3)
O41—Ca11—O1686.3 (3)O31i—Ca34—O24i95.9 (3)
O83—Ca11—O1693.4 (3)O85viii—Ca34—O74iii81.6 (3)
O71—Ca11—O16163.1 (3)O31i—Ca34—O74iii92.8 (3)
O76—Ca11—O16119.3 (3)O24i—Ca34—O74iii89.1 (3)
O41—Ca11—O86141.3 (3)O85viii—Ca34—O1579.7 (3)
O83—Ca11—O8668.8 (3)O31i—Ca34—O15125.2 (3)
O71—Ca11—O86108.3 (3)O24i—Ca34—O15104.9 (3)
O76—Ca11—O8663.6 (3)O74iii—Ca34—O15136.7 (3)
O16—Ca11—O8678.9 (3)O85viii—Ca34—O3588.9 (3)
O41—Ca11—O26107.7 (3)O31i—Ca34—O3567.3 (3)
O83—Ca11—O26156.7 (3)O24i—Ca34—O35101.1 (3)
O71—Ca11—O26127.4 (3)O74iii—Ca34—O35158.2 (3)
O76—Ca11—O2674.9 (3)O15—Ca34—O3559.2 (3)
O16—Ca11—O2664.6 (2)O85viii—Ca34—O92iv80.6 (3)
O86—Ca11—O2697.9 (3)O31i—Ca34—O92iv164.0 (3)
O41—Ca11—O9176.4 (3)O24i—Ca34—O92iv93.3 (3)
O83—Ca11—O91135.1 (3)O74iii—Ca34—O92iv74.3 (2)
O71—Ca11—O9164.0 (3)O15—Ca34—O92iv64.3 (2)
O76—Ca11—O9178.1 (2)O35—Ca34—O92iv123.5 (3)
O16—Ca11—O91119.9 (3)O32x—Ca35—O8699.2 (3)
O86—Ca11—O91141.5 (3)O32x—Ca35—O7586.9 (3)
O26—Ca11—O9167.1 (2)O86—Ca35—O7579.8 (3)
O84—Ca12—O42146.1 (3)O32x—Ca35—O25x113.0 (3)
O84—Ca12—O1488.5 (3)O86—Ca35—O25x145.2 (3)
O42—Ca12—O14106.9 (3)O75—Ca35—O25x88.9 (3)
O84—Ca12—O7293.4 (3)O32x—Ca35—O3692.8 (3)
O42—Ca12—O7281.9 (3)O86—Ca35—O3682.7 (3)
O14—Ca12—O72160.6 (3)O75—Ca35—O36162.2 (3)
O84—Ca12—O8169.1 (3)O25x—Ca35—O36107.5 (3)
O42—Ca12—O8177.7 (3)O32x—Ca35—O16158.0 (3)
O14—Ca12—O81127.1 (3)O86—Ca35—O1683.4 (3)
O72—Ca12—O8171.2 (3)O75—Ca35—O16115.0 (3)
O84—Ca12—O92i131.0 (3)O25x—Ca35—O1671.8 (3)
O42—Ca12—O92i76.9 (3)O36—Ca35—O1665.6 (2)
O14—Ca12—O92i100.0 (3)O93—Ca36—O76i159.5 (3)
O72—Ca12—O92i64.6 (3)O93—Ca36—O26i93.2 (3)
O81—Ca12—O92i131.3 (3)O76i—Ca36—O26i81.3 (3)
O84—Ca12—O91i83.2 (3)O93—Ca36—O94ii76.5 (2)
O42—Ca12—O91i75.7 (3)O76i—Ca36—O94ii110.5 (3)
O14—Ca12—O91i67.4 (2)O26i—Ca36—O94ii167.9 (3)
O72—Ca12—O91i132.0 (3)O93—Ca36—O1475.8 (3)
O81—Ca12—O91i62.9 (3)O76i—Ca36—O14122.4 (3)
O92i—Ca12—O91i144.5 (3)O26i—Ca36—O1481.4 (3)
O84—Ca12—O74ii60.6 (3)O94ii—Ca36—O1489.7 (3)
O42—Ca12—O74ii143.8 (3)O93—Ca36—O23ii81.8 (3)
O14—Ca12—O74ii94.3 (2)O76i—Ca36—O23ii80.4 (3)
O72—Ca12—O74ii70.1 (2)O26i—Ca36—O23ii104.4 (3)
O81—Ca12—O74ii112.5 (3)O94ii—Ca36—O23ii80.8 (3)
O92i—Ca12—O74ii70.6 (2)O14—Ca36—O23ii157.2 (3)
O91i—Ca12—O74ii140.3 (2)O93—Ca36—O84129.8 (3)
O15—Ca13—O73viii167.2 (3)O76i—Ca36—O8467.8 (3)
O15—Ca13—O82109.1 (3)O26i—Ca36—O84124.2 (3)
O73viii—Ca13—O8278.7 (3)O94ii—Ca36—O8461.1 (3)
O15—Ca13—O75viii104.1 (3)O14—Ca36—O8478.2 (3)
O73viii—Ca13—O75viii81.6 (3)O23ii—Ca36—O84114.1 (3)
O82—Ca13—O75viii111.2 (3)Te11—O11—Ca22ii121.1 (4)
O15—Ca13—O53viii89.0 (3)Te11—O11—Ca16ii102.1 (3)
O73viii—Ca13—O53viii78.3 (3)Ca22ii—O11—Ca16ii129.0 (4)
O82—Ca13—O53viii129.7 (3)Te11—O11—Ca3296.6 (3)
O75viii—Ca13—O53viii108.8 (3)Ca22ii—O11—Ca32103.6 (3)
O15—Ca13—O43viii82.4 (3)Ca16ii—O11—Ca3296.4 (3)
O73viii—Ca13—O43viii91.0 (3)Te12xx—O12—Ca33xx128.3 (4)
O82—Ca13—O43viii70.3 (2)Te12xx—O12—Ca23xxi120.4 (3)
O75viii—Ca13—O43viii171.9 (3)Ca33xx—O12—Ca23xxi99.4 (3)
O53viii—Ca13—O43viii66.0 (2)Te12xx—O12—Ca14xx107.6 (3)
O15—Ca13—O85viii78.5 (3)Ca33xx—O12—Ca14xx99.3 (3)
O73viii—Ca13—O85viii114.3 (3)Ca23xxi—O12—Ca14xx95.4 (3)
O82—Ca13—O85viii64.6 (2)Te13—O13—Ca15128.2 (4)
O75viii—Ca13—O85viii65.7 (3)Te13—O13—Ca31vii115.1 (4)
O53viii—Ca13—O85viii164.1 (3)Ca15—O13—Ca31vii97.8 (3)
O43viii—Ca13—O85viii121.0 (3)Te13—O13—Ca21111.8 (3)
O44—Ca14—O72i173.9 (3)Ca15—O13—Ca21101.9 (3)
O44—Ca14—O74iii96.2 (3)Ca31vii—O13—Ca2196.8 (2)
O72i—Ca14—O74iii80.9 (3)Te14—O14—Ca12125.3 (4)
O44—Ca14—O85viii70.4 (3)Te14—O14—Ca36116.5 (4)
O72i—Ca14—O85viii113.8 (3)Ca12—O14—Ca3698.6 (3)
O74iii—Ca14—O85viii77.1 (3)Te14—O14—Ca26112.1 (4)
O44—Ca14—O82118.7 (3)Ca12—O14—Ca26103.5 (3)
O72i—Ca14—O8267.4 (3)Ca36—O14—Ca2696.3 (3)
O74iii—Ca14—O82112.0 (3)Te15—O15—Ca24viii125.3 (4)
O85viii—Ca14—O8265.1 (2)Te15—O15—Ca13115.7 (3)
O44—Ca14—O12iv85.0 (3)Ca24viii—O15—Ca13105.1 (3)
O72i—Ca14—O12iv97.4 (3)Te15—O15—Ca34104.9 (3)
O74iii—Ca14—O12iv174.2 (3)Ca24viii—O15—Ca34103.2 (3)
O85viii—Ca14—O12iv108.6 (3)Ca13—O15—Ca3498.5 (3)
O82—Ca14—O12iv72.1 (3)Te16—O16—Ca25120.6 (4)
O44—Ca14—O54i64.2 (2)Te16—O16—Ca11100.8 (3)
O72i—Ca14—O54i109.8 (3)Ca25—O16—Ca11130.8 (3)
O74iii—Ca14—O54i75.6 (3)Te16—O16—Ca3596.9 (3)
O85viii—Ca14—O54i123.1 (3)Ca25—O16—Ca35103.1 (3)
O82—Ca14—O54i170.7 (3)Ca11—O16—Ca3596.5 (3)
O12iv—Ca14—O54i99.9 (2)Te11ix—O21—Ca31132.1 (4)
O44—Ca14—O22i105.1 (3)Te11ix—O21—Ca21ii119.7 (4)
O72i—Ca14—O22i71.7 (3)Ca31—O21—Ca21ii102.4 (3)
O74iii—Ca14—O22i114.7 (3)Te11ix—O21—Ca16xiv97.0 (3)
O85viii—Ca14—O22i168.1 (3)Ca31—O21—Ca16xiv98.1 (3)
O82—Ca14—O22i109.7 (3)Ca21ii—O21—Ca16xiv98.7 (3)
O12iv—Ca14—O22i59.6 (2)Te12ix—O22—Ca22ii132.8 (4)
O54i—Ca14—O22i61.3 (2)Te12ix—O22—Ca32105.0 (4)
O45—Ca15—O83vii150.7 (3)Ca22ii—O22—Ca32112.9 (3)
O45—Ca15—O13106.7 (3)Te12ix—O22—Ca14ix95.6 (3)
O83vii—Ca15—O1391.0 (3)Ca22ii—O22—Ca14ix109.0 (3)
O45—Ca15—O75vii83.6 (3)Ca32—O22—Ca14ix93.1 (3)
O83vii—Ca15—O75vii89.5 (3)Te13—O23—Ca33xiii130.6 (4)
O13—Ca15—O75vii155.9 (2)Te13—O23—Ca36vii108.3 (3)
O45—Ca15—O86vii78.8 (3)Ca33xiii—O23—Ca36vii117.0 (3)
O83vii—Ca15—O86vii71.9 (3)Te14—O24—Ca34ix132.6 (4)
O13—Ca15—O86vii129.3 (3)Te14—O24—Ca31106.5 (4)
O75vii—Ca15—O86vii73.5 (3)Ca34ix—O24—Ca31115.9 (3)
O45—Ca15—O9577.5 (3)Te15—O25—Ca35viii125.3 (4)
O83vii—Ca15—O95124.2 (3)Te15—O25—Ca25viii124.9 (4)
O13—Ca15—O9596.9 (3)Ca35viii—O25—Ca25viii109.8 (3)
O75vii—Ca15—O9563.4 (3)Te16—O26—Ca36ix133.1 (4)
O86vii—Ca15—O95132.5 (3)Te16—O26—Ca26ix122.4 (4)
O45—Ca15—O96vii79.0 (3)Ca36ix—O26—Ca26ix99.6 (3)
O83vii—Ca15—O96vii86.1 (3)Te16—O26—Ca1197.3 (3)
O13—Ca15—O96vii69.0 (2)Ca36ix—O26—Ca1197.2 (3)
O75vii—Ca15—O96vii135.1 (3)Ca26ix—O26—Ca1197.4 (3)
O86vii—Ca15—O96vii62.7 (3)Te11ix—O31—Ca34ix143.0 (4)
O95—Ca15—O96vii147.7 (3)Te11ix—O31—Ca32ix103.0 (4)
O46—Ca16—O84vii78.7 (3)Ca34ix—O31—Ca32ix113.4 (4)
O46—Ca16—O76xv77.2 (3)Te12ix—O32—Ca35viii135.7 (4)
O84vii—Ca16—O76xv74.3 (3)Te12ix—O32—Ca32101.6 (3)
O46—Ca16—O11vii88.4 (3)Ca35viii—O32—Ca32122.6 (3)
O84vii—Ca16—O11vii96.9 (3)Te13—O33—Ca23140.3 (4)
O76xv—Ca16—O11vii164.2 (3)Te13—O33—Ca25116.9 (4)
O46—Ca16—O71xv147.5 (3)Ca23—O33—Ca2598.3 (3)
O84vii—Ca16—O71xv112.8 (3)Te14—O34—Ca24xi143.1 (4)
O76xv—Ca16—O71xv77.1 (3)Te14—O34—Ca22115.7 (4)
O11vii—Ca16—O71xv118.6 (3)Ca24xi—O34—Ca2298.3 (3)
O46—Ca16—O81vii143.5 (3)Te15—O35—Ca32148.6 (5)
O84vii—Ca16—O81vii68.9 (3)Te15—O35—Ca34103.0 (4)
O76xv—Ca16—O81vii108.5 (3)Ca32—O35—Ca34108.4 (3)
O11vii—Ca16—O81vii79.5 (3)Te16—O36—Ca33xix133.6 (4)
O71xv—Ca16—O81vii65.0 (3)Te16—O36—Ca35102.4 (3)
O46—Ca16—O21xv106.0 (3)Ca33xix—O36—Ca35123.9 (3)
O84vii—Ca16—O21xv160.6 (3)Te21—O41—Ca11136.2 (4)
O76xv—Ca16—O21xv124.9 (3)Te22—O42—Ca12131.3 (5)
O11vii—Ca16—O21xv64.9 (3)Te23—O43—Ca13x99.8 (3)
O71xv—Ca16—O21xv73.6 (3)Te23—O43—Ca2495.4 (3)
O81vii—Ca16—O21xv99.7 (3)Ca13x—O43—Ca2491.8 (2)
O46—Ca16—O96xv73.3 (3)Te24—O44—Ca14105.0 (3)
O84vii—Ca16—O96xv132.7 (3)Te24—O44—Ca23v98.1 (3)
O76xv—Ca16—O96xv62.9 (3)Ca14—O44—Ca23v96.4 (3)
O11vii—Ca16—O96xv119.2 (3)Te25—O45—Ca15134.8 (5)
O71xv—Ca16—O96xv77.4 (3)Te26—O46—Ca16137.9 (5)
O81vii—Ca16—O96xv142.3 (3)Te21—O51—Ca26ix134.4 (4)
O21xv—Ca16—O96xv65.8 (3)Te21—O51—Ca2199.6 (3)
O96vii—Ca21—O6595.3 (3)Ca26ix—O51—Ca21111.1 (3)
O96vii—Ca21—O56ix95.8 (3)Te22—O52—Ca24xi135.9 (4)
O65—Ca21—O56ix81.5 (3)Te22—O52—Ca2291.6 (3)
O96vii—Ca21—O21vii74.4 (3)Ca24xi—O52—Ca2287.0 (3)
O65—Ca21—O21vii168.1 (3)Te23—O53—Ca25123.4 (4)
O56ix—Ca21—O21vii105.2 (3)Te23—O53—Ca13x100.2 (3)
O96vii—Ca21—O61148.1 (3)Ca25—O53—Ca13x122.4 (3)
O65—Ca21—O6177.7 (3)Te24ix—O54—Ca22ii120.3 (4)
O56ix—Ca21—O61113.5 (3)Te24ix—O54—Ca14ix94.7 (3)
O21vii—Ca21—O61107.8 (3)Ca22ii—O54—Ca14ix113.3 (3)
O96vii—Ca21—O1372.5 (3)Te25—O55—Ca23138.0 (4)
O65—Ca21—O1393.0 (3)Te25—O55—Ca2594.5 (3)
O56ix—Ca21—O13166.6 (3)Ca23—O55—Ca2595.5 (3)
O21vii—Ca21—O1378.3 (3)Te26—O56—Ca21i133.9 (5)
O61—Ca21—O1376.9 (3)Te26—O56—Ca2698.8 (3)
O96vii—Ca21—O51143.6 (3)Ca21i—O56—Ca26108.0 (3)
O65—Ca21—O51115.1 (3)Te21—O61—Ca25139.5 (4)
O56ix—Ca21—O5171.0 (3)Te21—O61—Ca21101.5 (3)
O21vii—Ca21—O5176.7 (3)Ca25—O61—Ca2199.1 (3)
O61—Ca21—O5163.1 (3)Te22—O62—Ca26136.2 (5)
O13—Ca21—O51122.3 (3)Te22—O62—Ca22109.7 (4)
O22vii—Ca22—O66157.9 (3)Ca26—O62—Ca22103.3 (3)
O22vii—Ca22—O54vii75.9 (3)Te23—O63—Ca23131.4 (3)
O66—Ca22—O54vii95.8 (3)Te23—O63—Ca24106.1 (3)
O22vii—Ca22—O62109.9 (3)Ca23—O63—Ca24109.9 (3)
O66—Ca22—O6280.1 (3)Te24—O64—Ca24v139.1 (4)
O54vii—Ca22—O62173.1 (3)Te24—O64—Ca23v105.8 (4)
O22vii—Ca22—O11vii74.9 (3)Ca24v—O64—Ca23v113.1 (3)
O66—Ca22—O11vii88.5 (3)Te25—O65—Ca21139.1 (5)
O54vii—Ca22—O11vii107.1 (3)Te25—O65—Ca25104.5 (4)
O62—Ca22—O11vii78.5 (3)Ca21—O65—Ca25103.0 (3)
O22vii—Ca22—O34123.1 (3)Te26—O66—Ca22138.2 (4)
O66—Ca22—O3475.3 (3)Te26—O66—Ca26101.8 (3)
O54vii—Ca22—O3483.9 (3)Ca22—O66—Ca2699.2 (3)
O62—Ca22—O3489.6 (3)Te31ix—O71—Ca31130.5 (4)
O11vii—Ca22—O34161.4 (3)Te31ix—O71—Ca11100.7 (4)
O22vii—Ca22—O5272.5 (3)Ca31—O71—Ca11115.5 (3)
O66—Ca22—O52128.4 (3)Te31ix—O71—Ca16xiv99.6 (3)
O54vii—Ca22—O52119.4 (3)Ca31—O71—Ca16xiv103.9 (3)
O62—Ca22—O5260.5 (3)Ca11—O71—Ca16xiv102.2 (3)
O11vii—Ca22—O52112.4 (3)Te32—O72—Ca32131.4 (4)
O34—Ca22—O5272.7 (3)Te32—O72—Ca14ix98.5 (3)
O55—Ca23—O3381.9 (3)Ca32—O72—Ca14ix113.0 (3)
O55—Ca23—O63111.7 (3)Te32—O72—Ca1294.2 (3)
O33—Ca23—O6375.7 (3)Ca32—O72—Ca12106.0 (3)
O55—Ca23—O9593.0 (3)Ca14ix—O72—Ca12112.2 (3)
O33—Ca23—O9588.9 (3)Te33—O73—Ca33x142.7 (5)
O63—Ca23—O95148.2 (3)Te33—O73—Ca13x121.1 (4)
O55—Ca23—O64xiii90.7 (3)Ca33x—O73—Ca13x96.2 (3)
O33—Ca23—O64xiii137.0 (3)Te34—O74—Ca34xii140.8 (4)
O63—Ca23—O64xiii68.0 (2)Te34—O74—Ca14xii118.5 (4)
O95—Ca23—O64xiii133.9 (3)Ca34xii—O74—Ca14xii98.2 (3)
O55—Ca23—O12xvi168.6 (3)Te34—O74—Ca12vii90.5 (3)
O33—Ca23—O12xvi101.1 (3)Ca34xii—O74—Ca12vii99.0 (3)
O63—Ca23—O12xvi79.7 (2)Ca14xii—O74—Ca12vii96.5 (3)
O95—Ca23—O12xvi76.1 (2)Te35ii—O75—Ca35130.3 (4)
O64xiii—Ca23—O12xvi94.4 (3)Te35ii—O75—Ca13x99.3 (3)
O55—Ca23—O44xiii90.0 (3)Ca35—O75—Ca13x113.1 (3)
O33—Ca23—O44xiii157.0 (3)Te35ii—O75—Ca15ii94.0 (3)
O63—Ca23—O44xiii127.2 (2)Ca35—O75—Ca15ii103.2 (3)
O95—Ca23—O44xiii70.0 (3)Ca13x—O75—Ca15ii116.5 (3)
O64xiii—Ca23—O44xiii64.1 (3)Te36—O76—Ca36ix129.0 (4)
O12xvi—Ca23—O44xiii83.1 (2)Te36—O76—Ca16xiv101.8 (3)
O64xiii—Ca24—O15x83.9 (3)Ca36ix—O76—Ca16xiv114.8 (3)
O64xiii—Ca24—O92xvii151.3 (3)Te36—O76—Ca11101.7 (3)
O15x—Ca24—O92xvii77.3 (3)Ca36ix—O76—Ca11103.0 (3)
O64xiii—Ca24—O52xviii110.0 (3)Ca16xiv—O76—Ca11103.3 (3)
O15x—Ca24—O52xviii164.9 (3)Te31—O81—Ca32139.2 (4)
O92xvii—Ca24—O52xviii91.8 (3)Te31—O81—Ca12100.0 (3)
O64xiii—Ca24—O34xviii74.3 (3)Ca32—O81—Ca12105.1 (3)
O15x—Ca24—O34xviii103.0 (3)Te31—O81—Ca16ii99.5 (3)
O92xvii—Ca24—O34xviii88.9 (3)Ca32—O81—Ca16ii104.4 (3)
O52xviii—Ca24—O34xviii87.0 (3)Ca12—O81—Ca16ii104.9 (3)
O64xiii—Ca24—O6368.6 (2)Te32i—O82—Ca33136.6 (4)
O15x—Ca24—O6393.3 (2)Te32i—O82—Ca13109.8 (4)
O92xvii—Ca24—O63133.3 (3)Ca33—O82—Ca1396.0 (3)
O52xviii—Ca24—O6386.6 (3)Te32i—O82—Ca1496.8 (3)
O34xviii—Ca24—O63137.4 (3)Ca33—O82—Ca14102.5 (3)
O64xiii—Ca24—O43127.4 (3)Ca13—O82—Ca14116.0 (3)
O15x—Ca24—O4379.7 (2)Te33—O83—Ca15ii118.3 (4)
O92xvii—Ca24—O4370.3 (3)Te33—O83—Ca11125.4 (4)
O52xviii—Ca24—O4386.9 (3)Ca15ii—O83—Ca11114.0 (3)
O34xviii—Ca24—O43158.2 (3)Te33—O83—Ca3194.7 (3)
O63—Ca24—O4363.0 (2)Ca15ii—O83—Ca3190.9 (3)
O53—Ca25—O61100.4 (3)Ca11—O83—Ca3199.2 (3)
O53—Ca25—O65173.9 (3)Te34ii—O84—Ca16ii128.3 (4)
O61—Ca25—O6580.0 (3)Te34ii—O84—Ca12112.5 (4)
O53—Ca25—O16106.8 (3)Ca16ii—O84—Ca12114.1 (4)
O61—Ca25—O1687.1 (3)Te34ii—O84—Ca3696.7 (4)
O65—Ca25—O1679.3 (3)Ca16ii—O84—Ca36102.6 (3)
O53—Ca25—O25x80.1 (3)Ca12—O84—Ca3692.2 (3)
O61—Ca25—O25x158.0 (3)Te35ii—O85—Ca34x133.8 (4)
O65—Ca25—O25x101.9 (3)Te35ii—O85—Ca14x110.3 (4)
O16—Ca25—O25x71.9 (3)Ca34x—O85—Ca14x100.0 (3)
O53—Ca25—O3382.1 (3)Te35ii—O85—Ca13x96.9 (3)
O61—Ca25—O3373.4 (3)Ca34x—O85—Ca13x101.7 (3)
O65—Ca25—O3392.2 (3)Ca14x—O85—Ca13x114.2 (3)
O16—Ca25—O33159.8 (3)Te36—O86—Ca35146.0 (4)
O25x—Ca25—O33128.0 (3)Te36—O86—Ca15ii101.4 (4)
O53—Ca25—O55111.2 (3)Ca35—O86—Ca15ii102.9 (3)
O61—Ca25—O55128.0 (3)Te36—O86—Ca1197.7 (3)
O65—Ca25—O5564.5 (3)Ca35—O86—Ca11100.4 (3)
O16—Ca25—O55119.4 (3)Ca15ii—O86—Ca11101.2 (3)
O25x—Ca25—O5570.4 (3)Te31ix—O91—Ca26ix144.4 (4)
O33—Ca25—O5571.6 (3)Te31ix—O91—Ca1192.7 (3)
O91i—Ca26—O51i95.9 (3)Ca26ix—O91—Ca1199.4 (3)
O91i—Ca26—O6295.6 (3)Te31ix—O91—Ca12ix91.2 (3)
O51i—Ca26—O6282.0 (3)Ca26ix—O91—Ca12ix99.2 (3)
O91i—Ca26—O26i76.0 (3)Ca11—O91—Ca12ix142.0 (3)
O51i—Ca26—O26i103.2 (3)Te32ix—O92—Ca24xxii116.2 (3)
O62—Ca26—O26i170.5 (3)Te32ix—O92—Ca12ix94.0 (3)
O91i—Ca26—O1473.6 (3)Ca24xxii—O92—Ca12ix124.7 (3)
O51i—Ca26—O14167.9 (3)Te32ix—O92—Ca34xx131.7 (3)
O62—Ca26—O1493.0 (3)Ca24xxii—O92—Ca34xx94.1 (3)
O26i—Ca26—O1480.4 (3)Ca12ix—O92—Ca34xx98.4 (2)
O91i—Ca26—O66149.7 (3)Te33—O93—Ca36140.7 (4)
O51i—Ca26—O66111.9 (3)Te33—O93—Ca31109.1 (3)
O62—Ca26—O6677.2 (3)Ca36—O93—Ca31103.2 (3)
O26i—Ca26—O66107.8 (3)Te34—O94—Ca31vii140.7 (4)
O14—Ca26—O6677.4 (3)Te34—O94—Ca36vii109.5 (3)
O91i—Ca26—O56143.4 (3)Ca31vii—O94—Ca36vii103.5 (3)
O51i—Ca26—O5670.0 (3)Te35—O95—Ca23114.6 (3)
O62—Ca26—O56114.6 (3)Te35—O95—Ca1591.6 (3)
O26i—Ca26—O5674.9 (3)Ca23—O95—Ca15124.5 (3)
O14—Ca26—O56122.0 (3)Te35—O95—Ca33xiii132.8 (4)
O66—Ca26—O5662.3 (3)Ca23—O95—Ca33xiii94.3 (3)
O94ii—Ca31—O71158.5 (3)Ca15—O95—Ca33xiii102.0 (3)
O94ii—Ca31—O2193.6 (3)Te36—O96—Ca21ii142.3 (4)
O71—Ca31—O2181.5 (3)Te36—O96—Ca15ii94.0 (3)
O94ii—Ca31—O9376.8 (2)Ca21ii—O96—Ca15ii99.9 (3)
O71—Ca31—O93110.1 (3)Te36—O96—Ca16xiv91.0 (3)
O21—Ca31—O93168.0 (3)Ca21ii—O96—Ca16xiv98.9 (3)
O94ii—Ca31—O13ii76.6 (3)Ca15ii—O96—Ca16xiv141.9 (3)
Symmetry codes: (i) x, y+1, z; (ii) x, y, z1; (iii) x, y+1, z1; (iv) x, y+2, z; (v) x+1, y1, z1; (vi) x+1, y, z; (vii) x, y, z+1; (viii) x+1, y1, z; (ix) x, y1, z; (x) x1, y+1, z; (xi) x+1, y2, z; (xii) x, y1, z+1; (xiii) x1, y+1, z+1; (xiv) x, y1, z1; (xv) x, y+1, z+1; (xvi) x1, y+3, z+1; (xvii) x1, y+3, z; (xviii) x1, y+2, z; (xix) x1, y, z; (xx) x, y2, z; (xxi) x+1, y3, z1; (xxii) x+1, y3, z.
(b-CaTeO3-295) calcium(II) tellurium(IV) oxide - beta top
Crystal data top
CaO3TeZ = 18
Mr = 215.68F(000) = 1728
Triclinic, P1Dx = 4.240 Mg m3
Hall symbol: P 1Mo Kα radiation, λ = 0.71073 Å
a = 25.6220 (4) ÅCell parameters from 25930 reflections
b = 10.2426 (2) Åθ = 2.1–36.3°
c = 11.3327 (2) ŵ = 10.12 mm1
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) Å3
Data collection top
Nonius Kappa-CCD
diffractometer
25930 independent reflections
Radiation source: fine-focus sealed tube19234 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.000
ω–scansθmax = 36.3°, θmin = 2.1°
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
h = 4241
Tmin = 0.376, Tmax = 0.786k = 1616
25930 measured reflectionsl = 1818
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0372P)2 + 2.6344P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.051(Δ/σ)max = 0.007
wR(F2) = 0.105Δρmax = 2.98 e Å3
S = 1.04Δρmin = 3.53 e Å3
25930 reflectionsExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
813 parametersExtinction coefficient: 0.00096 (3)
3 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.45 (3)
Crystal data top
CaO3Teγ = 33.019 (1)°
Mr = 215.68V = 1520.42 (5) Å3
Triclinic, P1Z = 18
a = 25.6220 (4) ÅMo Kα radiation
b = 10.2426 (2) ŵ = 10.12 mm1
c = 11.3327 (2) ÅT = 295 K
α = 107.218 (1)°0.12 × 0.08 × 0.03 mm
β = 110.245 (2)°
Data collection top
Nonius Kappa-CCD
diffractometer
25930 independent reflections
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
19234 reflections with I > 2σ(I)
Tmin = 0.376, Tmax = 0.786Rint = 0.000
25930 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0513 restraints
wR(F2) = 0.105Δρmax = 2.98 e Å3
S = 1.04Δρmin = 3.53 e Å3
25930 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
813 parametersAbsolute structure parameter: 0.45 (3)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Te110.19487 (6)0.22004 (13)0.26521 (7)0.01439 (16)
Te120.52120 (6)0.26161 (14)0.24889 (7)0.01896 (17)
Te130.14117 (5)0.24957 (12)0.73532 (7)0.01046 (15)
Te140.14402 (5)0.25884 (12)0.26328 (6)0.00988 (15)
Te150.47094 (6)0.22737 (15)0.25904 (7)0.01879 (17)
Te160.19993 (6)0.21432 (13)0.25621 (7)0.01373 (15)
Te210.02418 (6)0.26831 (13)0.47506 (7)0.01576 (17)
Te220.35222 (6)0.23313 (15)0.45956 (8)0.01822 (18)
Te230.32047 (6)0.75683 (14)0.44481 (7)0.01618 (18)
Te240.32607 (6)0.23619 (13)0.43982 (7)0.01618 (18)
Te250.36138 (6)0.26169 (16)0.53847 (8)0.01864 (18)
Te260.02792 (6)0.26960 (13)0.52049 (7)0.01620 (17)
Te310.16689 (6)0.26772 (14)0.16495 (7)0.01330 (15)
Te320.47736 (6)0.69634 (12)0.15612 (7)0.01337 (15)
Te330.13416 (6)0.20662 (12)0.17973 (6)0.01197 (15)
Te340.13796 (6)0.22179 (12)0.82260 (7)0.01338 (16)
Te350.47289 (5)0.69673 (12)0.84952 (7)0.01258 (14)
Te360.16616 (6)0.27729 (13)0.17110 (7)0.01344 (15)
Ca110.07335 (18)0.2881 (4)0.1302 (2)0.0127 (5)
Ca120.24225 (19)0.2108 (4)0.1176 (2)0.0161 (5)
Ca130.59529 (19)0.2523 (4)0.1449 (2)0.0153 (5)
Ca140.4079 (2)0.2555 (5)0.1363 (3)0.0153 (5)
Ca150.23990 (18)0.1991 (4)0.8786 (2)0.0154 (5)
Ca160.07436 (18)0.2802 (4)0.8655 (2)0.0132 (5)
Ca210.07990 (19)0.2395 (4)0.6274 (2)0.0153 (5)
Ca220.25643 (19)0.2691 (4)0.5788 (2)0.0158 (5)
Ca230.42666 (19)0.7815 (4)0.6351 (2)0.0179 (5)
Ca240.56908 (19)1.2299 (4)0.3748 (2)0.0195 (5)
Ca250.26207 (19)0.2762 (4)0.4180 (2)0.0171 (5)
Ca260.07488 (18)0.2420 (4)0.3640 (2)0.0143 (5)
Ca310.02214 (19)0.2346 (4)0.0380 (2)0.0142 (5)
Ca320.35033 (19)0.2357 (4)0.0658 (2)0.0132 (5)
Ca330.67943 (18)0.2452 (4)0.0404 (2)0.0137 (4)
Ca340.32575 (18)0.2226 (4)0.0431 (3)0.0185 (5)
Ca350.34924 (19)0.2383 (4)0.0645 (2)0.0126 (5)
Ca360.02145 (19)0.2279 (4)0.0366 (3)0.0160 (5)
O110.2022 (6)0.0231 (14)0.2579 (8)0.0180 (18)
O120.5550 (7)1.9671 (14)0.2044 (8)0.026 (2)
O130.1261 (6)0.0615 (13)0.7931 (7)0.0132 (16)
O140.1256 (6)0.0668 (13)0.2048 (8)0.0144 (17)
O150.4632 (7)0.0393 (14)0.2300 (8)0.027 (2)
O160.2048 (6)0.0248 (13)0.2497 (7)0.0126 (15)
O210.0744 (6)0.5025 (13)0.2135 (7)0.0162 (17)
O220.3889 (7)0.4816 (16)0.2561 (8)0.041 (3)
O230.1769 (6)0.4484 (13)0.8783 (7)0.0163 (17)
O240.1830 (6)0.4641 (13)0.1239 (7)0.0164 (16)
O250.5977 (7)0.5152 (15)0.2472 (9)0.051 (3)
O260.0779 (6)0.4941 (14)0.2071 (7)0.0201 (19)
O310.2796 (7)0.8855 (15)0.1159 (8)0.029 (2)
O320.5285 (4)0.6216 (11)0.0904 (6)0.0235 (14)
O330.2615 (6)0.4501 (13)0.6278 (8)0.0214 (18)
O340.2632 (5)0.4509 (13)0.3708 (7)0.0170 (17)
O350.4050 (7)0.166 (2)0.0986 (8)0.060 (3)
O360.2837 (6)0.1075 (13)0.1011 (7)0.0162 (15)
O410.0019 (7)0.2520 (15)0.3028 (7)0.024 (2)
O420.3329 (7)0.2277 (16)0.2872 (7)0.0248 (19)
O430.4059 (7)0.9681 (15)0.3116 (8)0.027 (2)
O440.4156 (6)0.0302 (14)0.3048 (8)0.0231 (18)
O450.3386 (7)0.2453 (16)0.7115 (8)0.027 (2)
O460.0041 (7)0.2639 (16)0.6919 (8)0.027 (2)
O510.0530 (8)0.4977 (15)0.4980 (9)0.032 (2)
O520.4172 (7)0.5157 (16)0.4883 (8)0.039 (3)
O530.2877 (7)0.5202 (16)0.3463 (8)0.031 (2)
O540.2766 (7)0.5046 (14)0.3495 (8)0.028 (2)
O550.4152 (7)0.5332 (15)0.5141 (8)0.028 (2)
O560.0584 (7)0.4985 (15)0.4940 (9)0.030 (2)
O610.0973 (6)0.0188 (14)0.5182 (8)0.0221 (19)
O620.2336 (6)0.0439 (13)0.4817 (8)0.0225 (19)
O630.4169 (7)0.9172 (14)0.5197 (8)0.031 (2)
O640.4201 (6)0.1111 (15)0.5011 (8)0.033 (2)
O650.2396 (6)0.0471 (14)0.5125 (8)0.0215 (18)
O660.0938 (6)0.0220 (14)0.4778 (8)0.022 (2)
O710.0587 (6)0.4848 (14)0.0480 (8)0.0153 (17)
O720.3828 (6)0.4820 (13)0.0178 (8)0.0154 (17)
O730.2526 (6)0.4986 (14)0.1011 (8)0.0233 (19)
O740.2558 (6)0.4990 (14)0.9129 (8)0.0192 (17)
O750.3794 (6)0.4849 (14)0.0134 (7)0.0157 (17)
O760.0580 (6)0.5192 (13)0.0551 (7)0.0140 (17)
O810.2223 (6)0.0334 (13)0.0385 (8)0.0187 (18)
O820.5441 (6)0.0367 (13)0.0520 (8)0.0168 (18)
O830.1339 (7)0.0298 (14)0.0715 (8)0.022 (2)
O840.1303 (7)0.0312 (15)0.0750 (8)0.026 (2)
O850.5418 (5)0.9650 (13)0.0460 (7)0.0124 (16)
O860.2248 (6)0.0388 (13)0.0492 (8)0.0205 (19)
O910.1062 (6)0.7452 (14)0.2047 (7)0.0208 (18)
O920.3921 (6)1.6412 (14)0.1843 (7)0.0203 (17)
O930.0455 (6)0.0929 (14)0.1073 (8)0.0185 (17)
O940.0490 (6)0.1057 (13)0.8950 (8)0.0192 (17)
O950.3847 (5)0.6376 (12)0.8265 (7)0.0148 (15)
O960.1073 (6)0.2563 (14)0.2045 (7)0.0191 (17)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Te110.0148 (3)0.0110 (3)0.0167 (4)0.0100 (3)0.0075 (3)0.0026 (3)
Te120.0172 (3)0.0262 (4)0.0169 (4)0.0180 (3)0.0021 (3)0.0090 (3)
Te130.0101 (3)0.0098 (3)0.0106 (3)0.0080 (3)0.0016 (3)0.0005 (2)
Te140.0093 (3)0.0094 (3)0.0100 (3)0.0074 (3)0.0014 (3)0.0008 (3)
Te150.0205 (4)0.0305 (4)0.0130 (3)0.0222 (3)0.0037 (3)0.0088 (3)
Te160.0143 (3)0.0125 (3)0.0155 (3)0.0108 (3)0.0047 (3)0.0001 (3)
Te210.0156 (4)0.0164 (4)0.0128 (4)0.0129 (3)0.0030 (3)0.0011 (3)
Te220.0208 (4)0.0248 (4)0.0135 (3)0.0199 (3)0.0035 (3)0.0020 (3)
Te230.0149 (4)0.0183 (4)0.0139 (4)0.0136 (4)0.0009 (3)0.0015 (3)
Te240.0153 (4)0.0153 (4)0.0131 (4)0.0119 (4)0.0004 (3)0.0018 (3)
Te250.0236 (4)0.0289 (4)0.0133 (3)0.0238 (4)0.0041 (3)0.0033 (3)
Te260.0171 (4)0.0180 (4)0.0123 (4)0.0145 (4)0.0030 (3)0.0017 (3)
Te310.0138 (4)0.0140 (3)0.0119 (3)0.0113 (3)0.0001 (3)0.0035 (3)
Te320.0129 (3)0.0104 (3)0.0112 (3)0.0085 (3)0.0025 (3)0.0005 (2)
Te330.0106 (3)0.0119 (3)0.0110 (3)0.0088 (3)0.0016 (3)0.0006 (2)
Te340.0111 (3)0.0143 (3)0.0115 (3)0.0100 (3)0.0021 (3)0.0004 (3)
Te350.0114 (3)0.0105 (3)0.0123 (3)0.0083 (3)0.0028 (2)0.0003 (2)
Te360.0133 (3)0.0136 (3)0.0124 (4)0.0109 (3)0.0014 (3)0.0013 (3)
Ca110.0124 (11)0.0110 (10)0.0125 (11)0.0089 (10)0.0032 (9)0.0006 (8)
Ca120.0114 (11)0.0154 (11)0.0185 (12)0.0100 (10)0.0004 (9)0.0056 (9)
Ca130.0131 (11)0.0145 (10)0.0119 (10)0.0100 (10)0.0034 (8)0.0001 (8)
Ca140.0135 (11)0.0131 (10)0.0154 (10)0.0101 (10)0.0051 (8)0.0018 (8)
Ca150.0123 (11)0.0152 (11)0.0173 (12)0.0104 (10)0.0022 (9)0.0042 (9)
Ca160.0152 (12)0.0154 (11)0.0119 (11)0.0133 (11)0.0021 (9)0.0003 (8)
Ca210.0169 (11)0.0125 (10)0.0135 (10)0.0111 (10)0.0067 (9)0.0021 (8)
Ca220.0173 (11)0.0103 (10)0.0129 (11)0.0103 (10)0.0002 (9)0.0026 (8)
Ca230.0122 (10)0.0109 (9)0.0126 (10)0.0054 (9)0.0040 (8)0.0031 (7)
Ca240.0145 (11)0.0130 (9)0.0150 (11)0.0074 (9)0.0054 (9)0.0030 (8)
Ca250.0217 (12)0.0154 (10)0.0128 (11)0.0150 (10)0.0036 (9)0.0002 (8)
Ca260.0168 (11)0.0137 (10)0.0118 (10)0.0123 (10)0.0016 (8)0.0023 (8)
Ca310.0197 (12)0.0128 (10)0.0104 (11)0.0135 (11)0.0025 (9)0.0002 (8)
Ca320.0144 (11)0.0141 (10)0.0135 (12)0.0123 (10)0.0001 (9)0.0022 (8)
Ca330.0127 (10)0.0176 (10)0.0093 (10)0.0124 (9)0.0015 (8)0.0003 (8)
Ca340.0120 (11)0.0185 (11)0.0145 (11)0.0104 (10)0.0026 (9)0.0016 (9)
Ca350.0154 (11)0.0128 (10)0.0113 (12)0.0119 (10)0.0026 (8)0.0002 (8)
Ca360.0181 (12)0.0149 (11)0.0173 (12)0.0137 (11)0.0024 (10)0.0024 (9)
O110.024 (4)0.016 (4)0.023 (4)0.018 (4)0.007 (3)0.005 (3)
O120.031 (4)0.018 (4)0.026 (4)0.018 (4)0.014 (3)0.001 (3)
O130.015 (4)0.014 (4)0.013 (4)0.012 (4)0.003 (3)0.002 (3)
O140.014 (4)0.012 (4)0.021 (4)0.011 (4)0.007 (3)0.003 (3)
O150.033 (5)0.014 (3)0.034 (5)0.016 (4)0.022 (4)0.005 (3)
O160.012 (4)0.015 (4)0.011 (3)0.011 (3)0.006 (3)0.003 (3)
O210.009 (4)0.010 (3)0.020 (4)0.006 (3)0.005 (3)0.001 (3)
O220.019 (4)0.025 (5)0.018 (4)0.007 (4)0.013 (3)0.010 (3)
O230.017 (4)0.016 (4)0.013 (4)0.013 (4)0.010 (3)0.009 (3)
O240.014 (4)0.016 (4)0.017 (4)0.012 (3)0.005 (3)0.002 (3)
O250.025 (5)0.008 (4)0.033 (5)0.005 (3)0.011 (4)0.009 (3)
O260.021 (4)0.017 (4)0.013 (4)0.014 (4)0.004 (3)0.001 (3)
O310.032 (5)0.034 (5)0.027 (4)0.031 (5)0.006 (4)0.004 (3)
O320.014 (3)0.027 (3)0.019 (3)0.016 (3)0.002 (2)0.002 (3)
O330.009 (4)0.010 (4)0.024 (4)0.004 (3)0.002 (3)0.002 (3)
O340.010 (4)0.016 (4)0.011 (4)0.009 (3)0.008 (3)0.005 (3)
O350.088 (7)0.124 (9)0.030 (4)0.100 (8)0.022 (4)0.028 (5)
O360.016 (4)0.018 (3)0.018 (4)0.014 (3)0.001 (3)0.007 (3)
O410.034 (5)0.029 (4)0.006 (3)0.024 (4)0.007 (3)0.001 (3)
O420.036 (5)0.037 (5)0.011 (4)0.033 (5)0.003 (3)0.001 (3)
O430.034 (5)0.023 (4)0.019 (4)0.022 (4)0.008 (3)0.002 (3)
O440.021 (4)0.014 (4)0.018 (4)0.010 (4)0.003 (3)0.008 (3)
O450.026 (5)0.036 (5)0.018 (4)0.024 (4)0.009 (3)0.001 (3)
O460.035 (5)0.041 (5)0.015 (4)0.034 (5)0.003 (4)0.004 (4)
O510.053 (7)0.025 (5)0.027 (5)0.032 (5)0.012 (4)0.000 (4)
O520.030 (5)0.025 (4)0.026 (5)0.017 (4)0.001 (4)0.005 (4)
O530.051 (6)0.039 (5)0.016 (4)0.040 (5)0.001 (4)0.003 (3)
O540.038 (5)0.009 (3)0.032 (5)0.016 (4)0.026 (4)0.011 (3)
O550.036 (5)0.022 (4)0.015 (4)0.023 (4)0.005 (3)0.007 (3)
O560.042 (6)0.023 (5)0.023 (5)0.027 (5)0.013 (4)0.010 (4)
O610.017 (4)0.015 (4)0.019 (4)0.010 (4)0.009 (3)0.003 (3)
O620.010 (4)0.011 (4)0.030 (5)0.005 (3)0.005 (3)0.001 (3)
O630.021 (4)0.015 (4)0.029 (4)0.007 (4)0.013 (3)0.005 (3)
O640.013 (4)0.025 (4)0.031 (4)0.007 (4)0.004 (3)0.018 (3)
O650.021 (4)0.024 (4)0.021 (4)0.018 (4)0.005 (3)0.004 (3)
O660.017 (4)0.016 (4)0.022 (5)0.012 (4)0.004 (4)0.001 (3)
O710.014 (4)0.015 (4)0.016 (4)0.012 (4)0.001 (3)0.003 (3)
O720.017 (4)0.010 (3)0.016 (4)0.010 (3)0.008 (3)0.004 (3)
O730.010 (4)0.010 (4)0.034 (5)0.004 (3)0.006 (3)0.004 (3)
O740.009 (4)0.012 (4)0.027 (4)0.005 (3)0.006 (3)0.006 (3)
O750.020 (4)0.017 (4)0.013 (4)0.015 (4)0.001 (3)0.005 (3)
O760.018 (4)0.014 (4)0.009 (4)0.013 (4)0.001 (3)0.005 (3)
O810.018 (4)0.012 (4)0.022 (4)0.010 (4)0.008 (3)0.001 (3)
O820.018 (4)0.010 (3)0.015 (4)0.010 (4)0.005 (3)0.001 (3)
O830.031 (5)0.024 (4)0.020 (4)0.026 (4)0.009 (4)0.010 (3)
O840.032 (5)0.024 (4)0.022 (5)0.025 (5)0.006 (4)0.005 (3)
O850.007 (3)0.010 (3)0.013 (4)0.006 (3)0.003 (3)0.001 (3)
O860.017 (4)0.010 (4)0.022 (4)0.007 (4)0.015 (3)0.005 (3)
O910.021 (4)0.025 (4)0.019 (4)0.018 (4)0.003 (3)0.005 (3)
O920.022 (4)0.028 (4)0.019 (4)0.020 (4)0.011 (3)0.001 (3)
O930.012 (4)0.023 (4)0.022 (4)0.014 (4)0.005 (3)0.001 (3)
O940.015 (4)0.015 (4)0.026 (4)0.011 (4)0.006 (3)0.001 (3)
O950.015 (4)0.013 (3)0.014 (3)0.011 (3)0.004 (3)0.000 (3)
O960.029 (5)0.024 (4)0.023 (4)0.023 (4)0.012 (4)0.002 (3)
Geometric parameters (Å, º) top
Te11—O31i1.831 (8)Ca14—O72i2.407 (8)
Te11—O21i1.871 (8)Ca14—O442.429 (9)
Te11—O111.887 (7)Ca14—O85viii2.454 (8)
Te11—Ca16ii3.397 (3)Ca14—O74iii2.462 (9)
Te11—Ca323.406 (2)Ca14—O822.513 (9)
Te11—Ca22ii3.762 (2)Ca14—O12iv2.561 (10)
Te11—Ca21iii3.794 (3)Ca14—O54i2.687 (10)
Te12—O22i1.844 (10)Ca14—O22i2.973 (12)
Te12—O12iv1.867 (8)Ca14—Te32i3.289 (3)
Te12—O32i1.887 (6)Ca14—Te35v3.548 (3)
Te12—Ca32i3.485 (3)Ca15—O83vii2.324 (8)
Te12—Ca143.602 (3)Ca15—O452.326 (9)
Te12—Ca23v3.751 (3)Ca15—O132.383 (9)
Te12—Ca333.782 (3)Ca15—O86vii2.477 (8)
Te12—Ca22iii3.827 (3)Ca15—O75vii2.490 (9)
Te12—Ca35vi3.835 (3)Ca15—O952.529 (7)
Te13—O331.863 (8)Ca15—O96vii2.688 (8)
Te13—O231.886 (7)Ca15—Te36vii3.368 (2)
Te13—O131.901 (7)Ca15—Te33vii3.576 (3)
Te13—Ca36vii3.630 (3)Ca15—Ca31vii3.713 (4)
Te13—Ca213.683 (2)Ca15—Ca35vii3.761 (4)
Te13—Ca31vii3.743 (3)Ca16—O462.360 (8)
Te13—Ca253.749 (2)Ca16—O84vii2.370 (9)
Te14—O341.857 (7)Ca16—O76xv2.421 (10)
Te14—O241.875 (7)Ca16—O11vii2.479 (9)
Te14—O141.879 (8)Ca16—O71xv2.498 (8)
Te14—Ca313.646 (2)Ca16—O81vii2.515 (9)
Te14—Ca263.668 (2)Ca16—O21xv2.634 (9)
Te14—Ca223.698 (2)Ca16—O96xv2.729 (8)
Te14—Ca363.745 (3)Ca16—Te36xv3.346 (3)
Te14—Ca123.839 (3)Ca16—Te31vii3.367 (3)
Te15—O251.808 (9)Ca16—Te11vii3.397 (3)
Te15—O351.823 (8)Ca16—Ca31xv3.785 (3)
Te15—O151.883 (9)Ca21—O96vii2.340 (8)
Te15—Ca343.562 (3)Ca21—O56ix2.342 (8)
Te15—Ca133.630 (3)Ca21—O652.343 (9)
Te15—Ca35viii3.693 (3)Ca21—O21vii2.494 (8)
Te15—Ca24viii3.735 (3)Ca21—O132.535 (7)
Te15—Ca25viii3.802 (3)Ca21—O612.535 (9)
Te16—O161.862 (7)Ca21—O512.606 (11)
Te16—O361.867 (8)Ca21—Ca253.705 (3)
Te16—O261.879 (9)Ca21—Te11xii3.794 (3)
Te16—Ca353.364 (2)Ca21—Ca31vii3.804 (3)
Te16—Ca113.403 (3)Ca22—O22vii2.321 (10)
Te16—Ca253.780 (2)Ca22—O662.335 (9)
Te16—Ca26ix3.795 (3)Ca22—O54vii2.350 (9)
Te21—O411.841 (8)Ca22—O622.380 (9)
Te21—O611.852 (9)Ca22—O11vii2.417 (7)
Te21—O511.859 (8)Ca22—O342.489 (7)
Te21—Ca213.427 (3)Ca22—O522.889 (11)
Te22—O521.832 (9)Ca22—Ca24xi3.650 (4)
Te22—O421.847 (8)Ca22—Te24xii3.656 (2)
Te22—O621.849 (9)Ca22—Ca263.720 (3)
Te22—Ca223.477 (3)Ca23—O552.322 (8)
Te23—O631.828 (9)Ca23—O332.329 (8)
Te23—O431.859 (8)Ca23—O632.364 (10)
Te23—O531.861 (8)Ca23—O952.379 (8)
Te23—Ca13x3.360 (3)Ca23—O64xiii2.420 (9)
Te23—Ca243.421 (3)Ca23—O12xvi2.440 (9)
Te23—Ca253.693 (2)Ca23—O44xiii2.627 (10)
Te23—Ca233.834 (3)Ca23—Te24xiii3.419 (3)
Te24—O54i1.830 (7)Ca23—Ca33xiii3.664 (3)
Te24—O641.840 (9)Ca23—Ca253.696 (4)
Te24—O441.850 (8)Ca23—Ca14xiii3.728 (4)
Te24—Ca143.401 (3)Ca24—O52xvii2.316 (9)
Te24—Ca23v3.419 (3)Ca24—O64xiii2.320 (9)
Te24—Ca22iii3.656 (2)Ca24—O92xviii2.321 (8)
Te25—O651.845 (9)Ca24—O15x2.328 (8)
Te25—O451.858 (9)Ca24—O34xvii2.356 (8)
Te25—O551.863 (8)Ca24—O632.429 (9)
Te25—Ca253.394 (3)Ca24—O432.705 (10)
Te26—O461.827 (8)Ca24—Te32xvii3.575 (3)
Te26—O561.839 (9)Ca24—Ca22xvii3.650 (4)
Te26—O661.856 (9)Ca24—Te15x3.735 (3)
Te26—Ca263.443 (3)Ca24—Ca13x3.743 (4)
Te31—O811.867 (8)Ca25—O532.326 (9)
Te31—O91i1.871 (8)Ca25—O612.359 (9)
Te31—O71i1.878 (8)Ca25—O652.404 (8)
Te31—Ca11i3.341 (3)Ca25—O25x2.446 (11)
Te31—Ca123.366 (3)Ca25—O162.483 (7)
Te31—Ca16ii3.367 (3)Ca25—O332.518 (8)
Te31—Ca31i3.790 (2)Ca25—O552.730 (11)
Te32—O82ix1.854 (8)Ca26—O91i2.289 (8)
Te32—O92i1.871 (8)Ca26—O51i2.326 (9)
Te32—O721.907 (8)Ca26—O622.341 (9)
Te32—Ca123.231 (3)Ca26—O26i2.465 (9)
Te32—Ca14ix3.289 (3)Ca26—O142.509 (7)
Te32—Ca13ix3.544 (3)Ca26—O662.537 (9)
Te32—Ca24xi3.575 (3)Ca26—O562.623 (10)
Te33—O731.853 (8)Ca26—Ca363.718 (3)
Te33—O831.860 (7)Ca26—Te16i3.795 (3)
Te33—O931.866 (8)Ca31—O712.283 (8)
Te33—Ca313.526 (3)Ca31—O94ii2.296 (8)
Te33—Ca15ii3.576 (3)Ca31—O212.394 (8)
Te33—Ca13x3.728 (3)Ca31—O932.433 (8)
Te33—Ca113.755 (2)Ca31—O13ii2.526 (8)
Te34—O84vii1.837 (8)Ca31—O242.637 (8)
Te34—O741.852 (8)Ca31—O832.855 (10)
Te34—O941.859 (8)Ca31—Ca15ii3.712 (4)
Te34—Ca12vii3.525 (3)Ca31—Ca363.7163 (18)
Te34—Ca36vii3.531 (3)Ca31—Te13ii3.743 (3)
Te34—Ca14xii3.724 (3)Ca32—O352.245 (8)
Te34—Ca163.788 (2)Ca32—O722.302 (8)
Te35—O85vii1.859 (7)Ca32—O812.312 (9)
Te35—O951.886 (8)Ca32—O222.462 (9)
Te35—O75vii1.887 (8)Ca32—O31i2.464 (8)
Te35—Ca153.214 (3)Ca32—O322.551 (7)
Te35—Ca13xiii3.313 (3)Ca32—O112.645 (9)
Te35—Ca14xiii3.548 (3)Ca32—Te12ix3.485 (3)
Te35—Ca233.610 (3)Ca32—Ca16ii3.807 (4)
Te35—Ca35vii3.808 (2)Ca32—Ca14ix3.928 (3)
Te35—Ca34xiii3.831 (3)Ca33—O36vi2.302 (8)
Te36—O861.848 (8)Ca33—O73viii2.321 (9)
Te36—O761.855 (8)Ca33—O822.323 (9)
Te36—O961.858 (8)Ca33—O23v2.348 (8)
Te36—Ca16xiv3.346 (3)Ca33—O12iv2.352 (9)
Te36—Ca15ii3.368 (2)Ca33—O95v2.634 (7)
Te36—Ca113.390 (3)Ca33—Ca23v3.664 (3)
Te36—Ca36ix3.806 (3)Ca33—Ca15v4.001 (3)
Ca11—O832.355 (8)Ca33—Ca36viii4.174 (3)
Ca11—O412.355 (9)Ca34—O85viii2.297 (8)
Ca11—O712.453 (10)Ca34—O31i2.325 (8)
Ca11—O162.491 (8)Ca34—O24i2.325 (8)
Ca11—O762.496 (8)Ca34—O74iii2.370 (8)
Ca11—O862.590 (9)Ca34—O152.538 (10)
Ca11—O262.607 (9)Ca34—O352.716 (10)
Ca11—O912.707 (8)Ca34—O92iv2.858 (8)
Ca11—Te31ix3.341 (3)Ca34—Ca24viii3.815 (3)
Ca12—O422.356 (9)Ca34—Te35v3.831 (3)
Ca12—O842.360 (9)Ca35—O32x2.259 (6)
Ca12—O142.423 (9)Ca35—O752.309 (8)
Ca12—O722.479 (9)Ca35—O862.321 (9)
Ca12—O812.487 (8)Ca35—O25x2.368 (10)
Ca12—O92i2.516 (8)Ca35—O362.440 (7)
Ca12—O91i2.754 (8)Ca35—O162.571 (8)
Ca12—O74ii3.000 (8)Ca35—Te15x3.693 (3)
Ca12—Te34ii3.525 (3)Ca35—Ca15ii3.761 (4)
Ca12—Ca363.731 (4)Ca35—Te35ii3.808 (2)
Ca13—O152.403 (10)Ca35—Te12xix3.835 (3)
Ca13—O73viii2.421 (10)Ca36—O932.314 (8)
Ca13—O75viii2.430 (8)Ca36—O76i2.350 (8)
Ca13—O822.443 (8)Ca36—O26i2.388 (8)
Ca13—O43viii2.462 (9)Ca36—O94ii2.434 (8)
Ca13—O53viii2.515 (9)Ca36—O142.511 (9)
Ca13—O85viii2.541 (8)Ca36—O23ii2.559 (8)
Ca13—Te35v3.313 (3)Ca36—O842.806 (11)
Ca13—Te23viii3.360 (3)Ca36—Te34ii3.532 (3)
Ca13—Ca333.543 (4)Ca36—Te13ii3.630 (3)
Ca13—Te32i3.544 (3)
O31i—Te11—O21i101.5 (4)O71—Ca31—O93110.3 (3)
O31i—Te11—O1194.2 (4)O94ii—Ca31—O9376.9 (2)
O21i—Te11—O1194.3 (4)O21—Ca31—O93167.6 (3)
O22i—Te12—O12iv96.7 (5)O71—Ca31—O13ii122.3 (3)
O22i—Te12—O32i88.0 (3)O94ii—Ca31—O13ii77.3 (3)
O12iv—Te12—O32i102.0 (3)O21—Ca31—O13ii80.0 (3)
O33—Te13—O23101.8 (3)O93—Ca31—O13ii90.4 (3)
O33—Te13—O1398.6 (4)O71—Ca31—O2479.9 (3)
O23—Te13—O1399.0 (3)O94ii—Ca31—O2481.0 (3)
O34—Te14—O24101.3 (3)O21—Ca31—O24105.7 (3)
O34—Te14—O1498.2 (4)O93—Ca31—O2480.3 (3)
O24—Te14—O1499.8 (3)O13ii—Ca31—O24157.8 (3)
O25—Te15—O35104.1 (5)O71—Ca31—O8368.9 (3)
O25—Te15—O1596.6 (5)O94ii—Ca31—O83129.9 (3)
O35—Te15—O1588.3 (4)O21—Ca31—O83123.2 (3)
O16—Te16—O3693.0 (3)O93—Ca31—O8361.2 (2)
O16—Te16—O2693.4 (3)O13ii—Ca31—O8376.9 (3)
O36—Te16—O26100.9 (3)O24—Ca31—O83114.9 (3)
O41—Te21—O61104.5 (4)O35—Ca32—O72102.9 (3)
O41—Te21—O51103.3 (4)O35—Ca32—O8183.2 (3)
O61—Te21—O5192.7 (4)O72—Ca32—O8177.6 (3)
O52—Te22—O42104.4 (4)O35—Ca32—O22145.4 (4)
O52—Te22—O6294.8 (4)O72—Ca32—O2283.1 (3)
O42—Te22—O62102.2 (4)O81—Ca32—O22131.0 (4)
O63—Te23—O4394.6 (4)O35—Ca32—O31i72.2 (3)
O63—Te23—O53104.9 (4)O72—Ca32—O31i163.3 (3)
O43—Te23—O5393.3 (4)O81—Ca32—O31i85.9 (3)
O54i—Te24—O64101.4 (4)O22—Ca32—O31i110.2 (3)
O54i—Te24—O4495.1 (4)O35—Ca32—O3284.3 (3)
O64—Te24—O4492.3 (4)O72—Ca32—O3284.4 (3)
O65—Te25—O45101.7 (4)O81—Ca32—O32155.1 (3)
O65—Te25—O5595.0 (4)O22—Ca32—O3262.2 (3)
O45—Te25—O55104.9 (4)O31i—Ca32—O32110.5 (3)
O46—Te26—O56102.4 (4)O35—Ca32—O11134.1 (3)
O46—Te26—O66105.1 (4)O72—Ca32—O11114.5 (3)
O56—Te26—O6692.4 (4)O81—Ca32—O1180.1 (3)
O81—Te31—O91i94.8 (4)O22—Ca32—O1167.8 (3)
O81—Te31—O71i91.9 (4)O31i—Ca32—O1164.3 (2)
O91i—Te31—O71i94.8 (4)O32—Ca32—O11123.5 (2)
O82ix—Te32—O92i97.6 (4)O36vi—Ca33—O73viii94.5 (3)
O82ix—Te32—O7292.6 (3)O36vi—Ca33—O8285.3 (3)
O92i—Te32—O7290.0 (4)O73viii—Ca33—O8283.1 (3)
O73—Te33—O8396.6 (4)O36vi—Ca33—O23v94.5 (3)
O73—Te33—O93102.2 (4)O73viii—Ca33—O23v92.4 (3)
O83—Te33—O9393.7 (4)O82—Ca33—O23v175.5 (3)
O84vii—Te34—O7495.0 (4)O36vi—Ca33—O12iv108.2 (3)
O84vii—Te34—O9492.0 (4)O73viii—Ca33—O12iv150.2 (3)
O74—Te34—O94101.8 (4)O82—Ca33—O12iv79.9 (3)
O85vii—Te35—O9598.6 (3)O23v—Ca33—O12iv104.5 (3)
O85vii—Te35—O75vii92.6 (3)O36vi—Ca33—O95v169.1 (3)
O95—Te35—O75vii88.3 (3)O73viii—Ca33—O95v81.0 (3)
O86—Te36—O7693.0 (4)O82—Ca33—O95v84.2 (3)
O86—Te36—O9693.0 (4)O23v—Ca33—O95v95.6 (2)
O76—Te36—O9692.8 (4)O12iv—Ca33—O95v73.1 (3)
O83—Ca11—O4177.1 (3)O85viii—Ca34—O31i88.3 (3)
O83—Ca11—O7175.5 (3)O85viii—Ca34—O24i169.9 (3)
O41—Ca11—O7178.5 (3)O31i—Ca34—O24i96.0 (3)
O83—Ca11—O1694.1 (3)O85viii—Ca34—O74iii81.9 (3)
O41—Ca11—O1687.2 (3)O31i—Ca34—O74iii92.3 (3)
O71—Ca11—O16163.8 (3)O24i—Ca34—O74iii88.8 (3)
O83—Ca11—O76112.4 (3)O85viii—Ca34—O1579.5 (3)
O41—Ca11—O76150.3 (3)O31i—Ca34—O15123.9 (3)
O71—Ca11—O7677.2 (3)O24i—Ca34—O15105.4 (3)
O16—Ca11—O76118.7 (3)O74iii—Ca34—O15138.2 (3)
O83—Ca11—O8668.3 (3)O85viii—Ca34—O3588.0 (3)
O41—Ca11—O86141.3 (3)O31i—Ca34—O3566.4 (3)
O71—Ca11—O86108.0 (3)O24i—Ca34—O35102.1 (3)
O16—Ca11—O8678.7 (3)O74iii—Ca34—O35156.8 (3)
O76—Ca11—O8663.7 (3)O15—Ca34—O3558.7 (3)
O83—Ca11—O26157.1 (3)O85viii—Ca34—O92iv80.7 (3)
O41—Ca11—O26108.2 (3)O31i—Ca34—O92iv164.8 (3)
O71—Ca11—O26127.2 (3)O24i—Ca34—O92iv93.4 (2)
O16—Ca11—O2664.5 (2)O74iii—Ca34—O92iv75.8 (3)
O76—Ca11—O2674.4 (3)O15—Ca34—O92iv64.4 (3)
O86—Ca11—O2697.9 (3)O35—Ca34—O92iv123.2 (3)
O83—Ca11—O91135.1 (3)O32x—Ca35—O7586.8 (3)
O41—Ca11—O9175.9 (3)O32x—Ca35—O8699.8 (3)
O71—Ca11—O9164.4 (3)O75—Ca35—O8679.8 (3)
O16—Ca11—O91119.5 (3)O32x—Ca35—O25x113.9 (3)
O76—Ca11—O9178.5 (2)O75—Ca35—O25x86.5 (3)
O86—Ca11—O91142.0 (3)O86—Ca35—O25x142.7 (4)
O26—Ca11—O9166.8 (3)O32x—Ca35—O3693.0 (3)
O42—Ca12—O84147.2 (3)O75—Ca35—O36162.4 (3)
O42—Ca12—O14106.1 (3)O86—Ca35—O3682.9 (3)
O84—Ca12—O1488.9 (3)O25x—Ca35—O36109.4 (3)
O42—Ca12—O7282.4 (3)O32x—Ca35—O16157.9 (3)
O84—Ca12—O7293.1 (3)O75—Ca35—O16115.0 (3)
O14—Ca12—O72160.3 (2)O86—Ca35—O1682.3 (3)
O42—Ca12—O8178.3 (3)O25x—Ca35—O1672.5 (3)
O84—Ca12—O8169.6 (3)O36—Ca35—O1665.3 (2)
O14—Ca12—O81127.4 (3)O93—Ca36—O76i159.4 (3)
O72—Ca12—O8171.2 (3)O93—Ca36—O26i93.8 (3)
O42—Ca12—O92i76.6 (3)O76i—Ca36—O26i81.3 (3)
O84—Ca12—O92i130.5 (3)O93—Ca36—O94ii76.5 (2)
O14—Ca12—O92i99.5 (3)O76i—Ca36—O94ii110.1 (3)
O72—Ca12—O92i64.7 (3)O26i—Ca36—O94ii168.2 (3)
O81—Ca12—O92i131.3 (3)O93—Ca36—O1475.8 (3)
O42—Ca12—O91i75.4 (3)O76i—Ca36—O14122.7 (3)
O84—Ca12—O91i84.2 (3)O26i—Ca36—O1481.9 (3)
O14—Ca12—O91i67.5 (2)O94ii—Ca36—O1489.2 (3)
O72—Ca12—O91i132.2 (3)O93—Ca36—O23ii82.3 (3)
O81—Ca12—O91i63.1 (3)O76i—Ca36—O23ii79.7 (3)
O92i—Ca12—O91i143.9 (3)O26i—Ca36—O23ii104.6 (3)
O42—Ca12—O74ii144.4 (3)O94ii—Ca36—O23ii81.0 (3)
O84—Ca12—O74ii59.6 (2)O14—Ca36—O23ii157.6 (3)
O14—Ca12—O74ii93.9 (2)O93—Ca36—O84129.3 (3)
O72—Ca12—O74ii70.5 (2)O76i—Ca36—O8468.0 (3)
O81—Ca12—O74ii112.5 (3)O26i—Ca36—O84124.2 (3)
O92i—Ca12—O74ii71.2 (2)O94ii—Ca36—O8460.5 (3)
O91i—Ca12—O74ii140.1 (2)O14—Ca36—O8477.9 (3)
O15—Ca13—O73viii168.4 (3)O23ii—Ca36—O84113.6 (3)
O15—Ca13—O75viii103.5 (3)Te11—O11—Ca22ii121.3 (4)
O73viii—Ca13—O75viii81.3 (3)Te11—O11—Ca16ii101.3 (3)
O15—Ca13—O82108.6 (3)Ca22ii—O11—Ca16ii129.6 (3)
O73viii—Ca13—O8278.6 (3)Te11—O11—Ca3296.0 (3)
O75viii—Ca13—O82111.8 (3)Ca22ii—O11—Ca32104.3 (3)
O15—Ca13—O43viii82.8 (3)Ca16ii—O11—Ca3295.9 (3)
O73viii—Ca13—O43viii91.6 (3)Te12xx—O12—Ca33xx127.0 (5)
O75viii—Ca13—O43viii172.1 (3)Te12xx—O12—Ca23xxi120.5 (4)
O82—Ca13—O43viii69.9 (3)Ca33xx—O12—Ca23xxi99.7 (3)
O15—Ca13—O53viii90.7 (3)Te12xx—O12—Ca14xx107.8 (4)
O73viii—Ca13—O53viii77.8 (3)Ca33xx—O12—Ca14xx99.7 (3)
O75viii—Ca13—O53viii108.9 (3)Ca23xxi—O12—Ca14xx96.3 (3)
O82—Ca13—O53viii128.6 (3)Te13—O13—Ca15127.7 (4)
O43viii—Ca13—O53viii65.9 (3)Te13—O13—Ca31vii114.7 (4)
O15—Ca13—O85viii77.5 (3)Ca15—O13—Ca31vii98.2 (3)
O73viii—Ca13—O85viii114.0 (3)Te13—O13—Ca21111.5 (3)
O75viii—Ca13—O85viii66.0 (3)Ca15—O13—Ca21102.5 (3)
O82—Ca13—O85viii64.9 (2)Ca31vii—O13—Ca2197.5 (3)
O43viii—Ca13—O85viii120.6 (3)Te14—O14—Ca12125.9 (4)
O53viii—Ca13—O85viii165.1 (3)Te14—O14—Ca26112.6 (4)
O72i—Ca14—O44173.7 (3)Ca12—O14—Ca26103.3 (3)
O72i—Ca14—O85viii113.5 (3)Te14—O14—Ca36116.4 (4)
O44—Ca14—O85viii70.6 (3)Ca12—O14—Ca3698.2 (3)
O72i—Ca14—O74iii81.9 (3)Ca26—O14—Ca3695.6 (3)
O44—Ca14—O74iii94.7 (3)Te15—O15—Ca24viii124.7 (4)
O85viii—Ca14—O74iii76.9 (3)Te15—O15—Ca13115.2 (4)
O72i—Ca14—O8267.0 (3)Ca24viii—O15—Ca13104.6 (4)
O44—Ca14—O82119.3 (3)Te15—O15—Ca34106.4 (4)
O85viii—Ca14—O8265.1 (2)Ca24viii—O15—Ca34103.2 (3)
O74iii—Ca14—O82112.6 (3)Ca13—O15—Ca3499.2 (3)
O72i—Ca14—O12iv97.7 (3)Te16—O16—Ca25120.3 (4)
O44—Ca14—O12iv85.1 (3)Te16—O16—Ca11101.9 (3)
O85viii—Ca14—O12iv108.5 (3)Ca25—O16—Ca11129.9 (3)
O74iii—Ca14—O12iv174.1 (3)Te16—O16—Ca3597.4 (3)
O82—Ca14—O12iv72.5 (3)Ca25—O16—Ca35102.4 (3)
O72i—Ca14—O54i110.0 (3)Ca11—O16—Ca3597.2 (3)
O44—Ca14—O54i63.9 (2)Te11ix—O21—Ca31132.9 (4)
O85viii—Ca14—O54i123.9 (3)Te11ix—O21—Ca21ii120.0 (4)
O74iii—Ca14—O54i76.0 (3)Ca31—O21—Ca21ii102.2 (3)
O82—Ca14—O54i169.7 (3)Te11ix—O21—Ca16xiv96.4 (3)
O12iv—Ca14—O54i98.7 (3)Ca31—O21—Ca16xiv97.6 (3)
O72i—Ca14—O22i71.1 (3)Ca21ii—O21—Ca16xiv97.9 (3)
O44—Ca14—O22i105.8 (3)Te12ix—O22—Ca22ii133.2 (5)
O85viii—Ca14—O22i168.1 (3)Te12ix—O22—Ca32107.2 (5)
O74iii—Ca14—O22i114.9 (3)Ca22ii—O22—Ca32113.5 (4)
O82—Ca14—O22i109.1 (3)Te12ix—O22—Ca14ix93.8 (4)
O12iv—Ca14—O22i59.6 (3)Ca22ii—O22—Ca14ix106.5 (4)
O54i—Ca14—O22i61.1 (3)Ca32—O22—Ca14ix92.1 (3)
O83vii—Ca15—O45149.5 (3)Te13—O23—Ca33xiii130.1 (4)
O83vii—Ca15—O1390.9 (3)Te13—O23—Ca36vii108.5 (3)
O45—Ca15—O13107.3 (3)Ca33xiii—O23—Ca36vii116.5 (3)
O83vii—Ca15—O86vii70.8 (3)Te14—O24—Ca34ix132.7 (4)
O45—Ca15—O86vii78.7 (3)Te14—O24—Ca31106.6 (3)
O13—Ca15—O86vii128.8 (3)Ca34ix—O24—Ca31116.4 (3)
O83vii—Ca15—O75vii89.6 (3)Te15—O25—Ca35viii123.8 (5)
O45—Ca15—O75vii83.3 (3)Te15—O25—Ca25viii126.1 (5)
O13—Ca15—O75vii156.3 (3)Ca35viii—O25—Ca25viii109.9 (4)
O86vii—Ca15—O75vii73.5 (3)Te16—O26—Ca36ix133.3 (4)
O83vii—Ca15—O95125.1 (3)Te16—O26—Ca26ix121.1 (4)
O45—Ca15—O9577.4 (3)Ca36ix—O26—Ca26ix100.0 (3)
O13—Ca15—O9597.8 (3)Te16—O26—Ca1197.4 (3)
O86vii—Ca15—O95132.2 (3)Ca36ix—O26—Ca1198.2 (3)
O75vii—Ca15—O9563.1 (3)Ca26ix—O26—Ca1197.4 (3)
O83vii—Ca15—O96vii85.0 (3)Te11ix—O31—Ca34ix141.7 (4)
O45—Ca15—O96vii79.5 (3)Te11ix—O31—Ca32ix104.0 (3)
O13—Ca15—O96vii68.6 (2)Ca34ix—O31—Ca32ix113.8 (4)
O86vii—Ca15—O96vii62.5 (2)Te12ix—O32—Ca35viii135.1 (3)
O75vii—Ca15—O96vii135.0 (3)Te12ix—O32—Ca32102.5 (3)
O95—Ca15—O96vii148.1 (3)Ca35viii—O32—Ca32122.2 (3)
O46—Ca16—O84vii78.5 (3)Te13—O33—Ca23140.2 (4)
O46—Ca16—O76xv77.1 (3)Te13—O33—Ca25116.9 (3)
O84vii—Ca16—O76xv74.7 (3)Ca23—O33—Ca2599.3 (3)
O46—Ca16—O11vii87.7 (3)Te14—O34—Ca24xi143.0 (4)
O84vii—Ca16—O11vii96.2 (3)Te14—O34—Ca22115.9 (4)
O76xv—Ca16—O11vii163.5 (3)Ca24xi—O34—Ca2297.7 (3)
O46—Ca16—O71xv147.9 (3)Te15—O35—Ca32150.6 (5)
O84vii—Ca16—O71xv113.4 (3)Te15—O35—Ca34101.6 (4)
O76xv—Ca16—O71xv77.7 (3)Ca32—O35—Ca34107.6 (3)
O11vii—Ca16—O71xv118.7 (3)Te16—O36—Ca33xix134.2 (4)
O46—Ca16—O81vii143.2 (3)Te16—O36—Ca35101.9 (3)
O84vii—Ca16—O81vii68.9 (3)Ca33xix—O36—Ca35123.8 (3)
O76xv—Ca16—O81vii108.8 (3)Te21—O41—Ca11136.1 (5)
O11vii—Ca16—O81vii79.7 (3)Te22—O42—Ca12133.0 (5)
O71xv—Ca16—O81vii64.9 (3)Te23—O43—Ca13x101.1 (3)
O46—Ca16—O21xv106.2 (3)Te23—O43—Ca2495.3 (4)
O84vii—Ca16—O21xv160.1 (3)Ca13x—O43—Ca2492.7 (3)
O76xv—Ca16—O21xv125.0 (3)Te24—O44—Ca14104.5 (3)
O11vii—Ca16—O21xv65.1 (2)Te24—O44—Ca23v98.1 (4)
O71xv—Ca16—O21xv73.1 (3)Ca14—O44—Ca23v94.9 (3)
O81vii—Ca16—O21xv99.5 (3)Te25—O45—Ca15133.1 (5)
O46—Ca16—O96xv74.0 (3)Te26—O46—Ca16137.9 (5)
O84vii—Ca16—O96xv133.0 (3)Te21—O51—Ca26ix134.2 (5)
O76xv—Ca16—O96xv62.6 (2)Te21—O51—Ca2198.9 (4)
O11vii—Ca16—O96xv119.5 (3)Ca26ix—O51—Ca21109.9 (4)
O71xv—Ca16—O96xv76.9 (2)Te22—O52—Ca24xi136.3 (5)
O81vii—Ca16—O96xv141.8 (3)Te22—O52—Ca2292.1 (4)
O21xv—Ca16—O96xv66.0 (2)Ca24xi—O52—Ca2288.3 (4)
O96vii—Ca21—O56ix96.3 (3)Te23—O53—Ca25123.4 (4)
O96vii—Ca21—O6596.2 (3)Te23—O53—Ca13x99.3 (4)
O56ix—Ca21—O6581.8 (3)Ca25—O53—Ca13x120.5 (4)
O96vii—Ca21—O21vii74.3 (3)Te24ix—O54—Ca22ii121.5 (4)
O56ix—Ca21—O21vii105.0 (3)Te24ix—O54—Ca14ix95.8 (3)
O65—Ca21—O21vii168.7 (3)Ca22ii—O54—Ca14ix115.3 (4)
O96vii—Ca21—O1372.0 (3)Te25—O55—Ca23137.3 (4)
O56ix—Ca21—O13166.9 (3)Te25—O55—Ca2593.4 (4)
O65—Ca21—O1393.5 (3)Ca23—O55—Ca2593.7 (3)
O21vii—Ca21—O1378.0 (2)Te26—O56—Ca21i133.6 (5)
O96vii—Ca21—O61148.3 (3)Te26—O56—Ca2699.5 (3)
O56ix—Ca21—O61113.4 (3)Ca21i—O56—Ca26108.8 (4)
O65—Ca21—O6178.2 (3)Te21—O61—Ca25138.8 (4)
O21vii—Ca21—O61106.6 (3)Te21—O61—Ca21101.6 (3)
O13—Ca21—O6177.1 (3)Ca25—O61—Ca2198.3 (4)
O96vii—Ca21—O51142.6 (3)Te22—O62—Ca26136.2 (5)
O56ix—Ca21—O5170.7 (3)Te22—O62—Ca22110.0 (4)
O65—Ca21—O51115.4 (3)Ca26—O62—Ca22104.0 (4)
O21vii—Ca21—O5175.7 (3)Te23—O63—Ca23131.9 (4)
O13—Ca21—O51122.2 (3)Te23—O63—Ca24106.1 (4)
O61—Ca21—O5163.0 (3)Ca23—O63—Ca24110.9 (4)
O22vii—Ca22—O66158.2 (3)Te24—O64—Ca24v138.6 (4)
O22vii—Ca22—O54vii76.3 (4)Te24—O64—Ca23v106.0 (4)
O66—Ca22—O54vii97.5 (3)Ca24v—O64—Ca23v112.7 (4)
O22vii—Ca22—O62108.4 (4)Te25—O65—Ca21138.1 (5)
O66—Ca22—O6279.8 (3)Te25—O65—Ca25105.3 (4)
O54vii—Ca22—O62173.2 (3)Ca21—O65—Ca25102.6 (3)
O22vii—Ca22—O11vii74.0 (3)Te26—O66—Ca22138.4 (5)
O66—Ca22—O11vii88.4 (3)Te26—O66—Ca26102.1 (3)
O54vii—Ca22—O11vii107.0 (3)Ca22—O66—Ca2699.5 (4)
O62—Ca22—O11vii79.1 (3)Te31ix—O71—Ca31130.9 (4)
O22vii—Ca22—O34123.8 (3)Te31ix—O71—Ca11100.1 (4)
O66—Ca22—O3475.2 (3)Ca31—O71—Ca11115.3 (3)
O54vii—Ca22—O3483.7 (3)Te31ix—O71—Ca16xiv99.6 (3)
O62—Ca22—O3489.7 (3)Ca31—O71—Ca16xiv104.6 (3)
O11vii—Ca22—O34161.6 (3)Ca11—O71—Ca16xiv102.0 (3)
O22vii—Ca22—O5271.5 (3)Te32—O72—Ca32131.8 (4)
O66—Ca22—O52128.5 (3)Te32—O72—Ca14ix98.7 (3)
O54vii—Ca22—O52117.5 (3)Ca32—O72—Ca14ix113.0 (3)
O62—Ca22—O5261.0 (3)Te32—O72—Ca1294.0 (3)
O11vii—Ca22—O52113.1 (3)Ca32—O72—Ca12105.7 (3)
O34—Ca22—O5272.8 (3)Ca14ix—O72—Ca12112.0 (3)
O55—Ca23—O3382.5 (3)Te33—O73—Ca33x142.4 (5)
O55—Ca23—O63111.7 (3)Te33—O73—Ca13x120.9 (4)
O33—Ca23—O6376.2 (3)Ca33x—O73—Ca13x96.7 (3)
O55—Ca23—O9592.5 (3)Te34—O74—Ca34xii142.0 (5)
O33—Ca23—O9589.2 (3)Te34—O74—Ca14xii118.7 (4)
O63—Ca23—O95149.3 (3)Ca34xii—O74—Ca14xii97.7 (3)
O55—Ca23—O64xiii89.2 (3)Te34—O74—Ca12vii90.0 (3)
O33—Ca23—O64xiii136.9 (3)Ca34xii—O74—Ca12vii97.6 (3)
O63—Ca23—O64xiii67.8 (3)Ca14xii—O74—Ca12vii95.2 (3)
O95—Ca23—O64xiii133.6 (3)Te35ii—O75—Ca35130.0 (4)
O55—Ca23—O12xvi167.8 (3)Te35ii—O75—Ca13x99.5 (3)
O33—Ca23—O12xvi102.1 (3)Ca35—O75—Ca13x113.5 (3)
O63—Ca23—O12xvi80.5 (3)Te35ii—O75—Ca15ii93.5 (3)
O95—Ca23—O12xvi76.4 (3)Ca35—O75—Ca15ii103.1 (3)
O64xiii—Ca23—O12xvi94.8 (3)Ca13x—O75—Ca15ii116.5 (3)
O55—Ca23—O44xiii88.1 (3)Te36—O76—Ca36ix129.3 (4)
O33—Ca23—O44xiii157.0 (3)Te36—O76—Ca16xiv102.2 (4)
O63—Ca23—O44xiii126.8 (3)Ca36ix—O76—Ca16xiv115.0 (3)
O95—Ca23—O44xiii70.2 (3)Te36—O76—Ca11101.3 (3)
O64xiii—Ca23—O44xiii63.5 (3)Ca36ix—O76—Ca11102.4 (3)
O12xvi—Ca23—O44xiii83.4 (3)Ca16xiv—O76—Ca11103.0 (3)
O52xvii—Ca24—O64xiii110.0 (4)Te31—O81—Ca32139.5 (5)
O52xvii—Ca24—O92xviii92.2 (3)Te31—O81—Ca12100.3 (4)
O64xiii—Ca24—O92xviii150.9 (3)Ca32—O81—Ca12105.1 (3)
O52xvii—Ca24—O15x165.6 (4)Te31—O81—Ca16ii99.3 (3)
O64xiii—Ca24—O15x83.5 (3)Ca32—O81—Ca16ii104.1 (3)
O92xviii—Ca24—O15x76.9 (3)Ca12—O81—Ca16ii104.7 (3)
O52xvii—Ca24—O34xvii86.7 (3)Te32i—O82—Ca33137.0 (4)
O64xiii—Ca24—O34xvii74.3 (3)Te32i—O82—Ca13110.4 (4)
O92xviii—Ca24—O34xvii89.1 (3)Ca33—O82—Ca1396.0 (3)
O15x—Ca24—O34xvii102.3 (3)Te32i—O82—Ca1496.5 (3)
O52xvii—Ca24—O6387.2 (3)Ca33—O82—Ca14101.9 (3)
O64xiii—Ca24—O6368.4 (3)Ca13—O82—Ca14115.7 (3)
O92xviii—Ca24—O63133.4 (3)Te33—O83—Ca15ii117.0 (4)
O15x—Ca24—O6393.5 (3)Te33—O83—Ca11125.6 (4)
O34xvii—Ca24—O63137.2 (3)Ca15ii—O83—Ca11114.8 (3)
O52xvii—Ca24—O4388.4 (3)Te33—O83—Ca3194.5 (3)
O64xiii—Ca24—O43127.1 (3)Ca15ii—O83—Ca3191.0 (3)
O92xviii—Ca24—O4369.9 (3)Ca11—O83—Ca3199.9 (3)
O15x—Ca24—O4379.1 (3)Te34ii—O84—Ca12113.7 (4)
O34xvii—Ca24—O43158.3 (3)Te34ii—O84—Ca16ii128.0 (4)
O63—Ca24—O4363.5 (3)Ca12—O84—Ca16ii113.7 (3)
O53—Ca25—O6199.0 (4)Te34ii—O84—Ca3696.8 (4)
O53—Ca25—O65174.0 (3)Ca12—O84—Ca3692.1 (3)
O61—Ca25—O6580.6 (3)Ca16ii—O84—Ca36101.7 (3)
O53—Ca25—O25x79.2 (4)Te35ii—O85—Ca34x134.2 (4)
O61—Ca25—O25x158.4 (3)Te35ii—O85—Ca14x109.9 (4)
O65—Ca25—O25x103.4 (4)Ca34x—O85—Ca14x99.9 (3)
O53—Ca25—O16107.0 (3)Te35ii—O85—Ca13x96.5 (3)
O61—Ca25—O1687.5 (3)Ca34x—O85—Ca13x102.0 (3)
O65—Ca25—O1678.9 (3)Ca14x—O85—Ca13x114.3 (3)
O25x—Ca25—O1672.8 (3)Te36—O86—Ca35144.7 (5)
O53—Ca25—O3382.4 (3)Te36—O86—Ca15ii101.3 (4)
O61—Ca25—O3373.4 (3)Ca35—O86—Ca15ii103.2 (3)
O65—Ca25—O3391.8 (3)Te36—O86—Ca1198.2 (3)
O25x—Ca25—O33127.0 (3)Ca35—O86—Ca11101.1 (3)
O16—Ca25—O33160.0 (3)Ca15ii—O86—Ca11102.1 (3)
O53—Ca25—O55112.5 (3)Te31ix—O91—Ca26ix145.4 (4)
O61—Ca25—O55128.2 (3)Te31ix—O91—Ca1191.9 (3)
O65—Ca25—O5564.0 (3)Ca26ix—O91—Ca1199.1 (3)
O25x—Ca25—O5570.8 (3)Te31ix—O91—Ca12ix91.3 (3)
O16—Ca25—O55118.5 (3)Ca26ix—O91—Ca12ix99.8 (3)
O33—Ca25—O5571.4 (3)Ca11—O91—Ca12ix141.4 (3)
O91i—Ca26—O51i95.6 (3)Te32ix—O92—Ca24xxii116.6 (4)
O91i—Ca26—O6295.3 (3)Te32ix—O92—Ca12ix93.7 (3)
O51i—Ca26—O6281.7 (3)Ca24xxii—O92—Ca12ix124.8 (3)
O91i—Ca26—O26i75.9 (3)Te32ix—O92—Ca34xx131.5 (4)
O51i—Ca26—O26i104.3 (3)Ca24xxii—O92—Ca34xx94.3 (3)
O62—Ca26—O26i169.7 (3)Ca12ix—O92—Ca34xx98.0 (3)
O91i—Ca26—O1473.9 (3)Te33—O93—Ca36140.7 (4)
O51i—Ca26—O14167.3 (3)Te33—O93—Ca31109.5 (3)
O62—Ca26—O1492.1 (3)Ca36—O93—Ca31103.0 (3)
O26i—Ca26—O1480.4 (3)Te34—O94—Ca31vii140.8 (4)
O91i—Ca26—O66149.6 (3)Te34—O94—Ca36vii110.0 (3)
O51i—Ca26—O66111.8 (3)Ca31vii—O94—Ca36vii103.5 (3)
O62—Ca26—O6676.5 (3)Te35—O95—Ca23115.2 (3)
O26i—Ca26—O66108.2 (3)Te35—O95—Ca1592.3 (3)
O14—Ca26—O6677.1 (3)Ca23—O95—Ca15124.3 (3)
O91i—Ca26—O56144.0 (3)Te35—O95—Ca33xiii132.6 (3)
O51i—Ca26—O5670.6 (3)Ca23—O95—Ca33xiii93.8 (3)
O62—Ca26—O56114.3 (3)Ca15—O95—Ca33xiii101.6 (3)
O26i—Ca26—O5675.8 (3)Te36—O96—Ca21ii141.2 (4)
O14—Ca26—O56122.1 (3)Te36—O96—Ca15ii93.8 (3)
O66—Ca26—O5662.2 (3)Ca21ii—O96—Ca15ii99.2 (3)
O71—Ca31—O94ii158.0 (3)Te36—O96—Ca16xiv91.7 (3)
O71—Ca31—O2181.7 (3)Ca21ii—O96—Ca16xiv99.2 (3)
O94ii—Ca31—O2193.2 (3)Ca15ii—O96—Ca16xiv142.7 (3)
Symmetry codes: (i) x, y+1, z; (ii) x, y, z1; (iii) x, y+1, z1; (iv) x, y+2, z; (v) x+1, y1, z1; (vi) x+1, y, z; (vii) x, y, z+1; (viii) x+1, y1, z; (ix) x, y1, z; (x) x1, y+1, z; (xi) x+1, y2, z; (xii) x, y1, z+1; (xiii) x1, y+1, z+1; (xiv) x, y1, z1; (xv) x, y+1, z+1; (xvi) x1, y+3, z+1; (xvii) x1, y+2, z; (xviii) x1, y+3, z; (xix) x1, y, z; (xx) x, y2, z; (xxi) x+1, y3, z1; (xxii) x+1, y3, z.
(b-CaTeO3-325) calcium(II) tellurium(IV) oxide - beta top
Crystal data top
CaO3TeZ = 18
Mr = 215.68F(000) = 1728
Triclinic, P1Dx = 4.235 Mg m3
a = 25.6231 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.2467 (2) ÅCell parameters from 25905 reflections
c = 11.3413 (2) Åθ = 2.1–36.2°
α = 107.232 (1)°µ = 10.11 mm1
β = 110.255 (2)°T = 325 K
γ = 33.020 (1)°Fragment, colourless
V = 1522.19 (5) Å30.12 × 0.08 × 0.03 mm
Data collection top
Nonius Kappa-CCD
diffractometer
13856 independent reflections
Radiation source: fine-focus sealed tube9848 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.052
ω–scansθmax = 36.2°, θmin = 2.1°
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
h = 4141
Tmin = 0.377, Tmax = 0.786k = 1716
25905 measured reflectionsl = 1818
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.051 w = 1/[σ2(Fo2) + 11.7862P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.094(Δ/σ)max = 0.002
S = 1.12Δρmax = 2.36 e Å3
13856 reflectionsΔρmin = 2.77 e Å3
417 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00116 (3)
Crystal data top
CaO3Teγ = 33.020 (1)°
Mr = 215.68V = 1522.19 (5) Å3
Triclinic, P1Z = 18
a = 25.6231 (4) ÅMo Kα radiation
b = 10.2467 (2) ŵ = 10.11 mm1
c = 11.3413 (2) ÅT = 325 K
α = 107.232 (1)°0.12 × 0.08 × 0.03 mm
β = 110.255 (2)°
Data collection top
Nonius Kappa-CCD
diffractometer
13856 independent reflections
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
9848 reflections with I > 2σ(I)
Tmin = 0.377, Tmax = 0.786Rint = 0.052
25905 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0510 restraints
wR(F2) = 0.094 w = 1/[σ2(Fo2) + 11.7862P]
where P = (Fo2 + 2Fc2)/3
S = 1.12Δρmax = 2.36 e Å3
13856 reflectionsΔρmin = 2.77 e Å3
417 parameters
Special details top

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 (Å2) top
xyzUiso*/UeqOcc. (<1)
Te110.19786 (3)0.21613 (7)0.26017 (4)0.01565 (8)
Te120.52442 (3)0.24573 (9)0.25437 (4)0.02323 (10)
Te130.14239 (3)0.25374 (6)0.73635 (3)0.01100 (7)
Te210.02644 (3)0.26979 (7)0.47731 (4)0.01733 (8)
Te220.35658 (3)0.24706 (8)0.46042 (4)0.02153 (9)
Te230.32320 (3)0.76088 (7)0.44243 (4)0.01830 (8)
Te310.16666 (3)0.27210 (7)0.16801 (4)0.01494 (8)
Te320.47506 (3)0.69675 (7)0.15328 (4)0.01427 (8)
Te330.13590 (3)0.21381 (7)0.17871 (4)0.01402 (8)
Ca110.07405 (8)0.2837 (2)0.13198 (11)0.0148 (2)
Ca120.24092 (9)0.2050 (2)0.11912 (12)0.0174 (2)
Ca130.59367 (9)0.2543 (2)0.14112 (12)0.0168 (2)
Ca210.07717 (9)0.2413 (2)0.63206 (12)0.0165 (2)
Ca220.25854 (9)0.2718 (2)0.58015 (12)0.0181 (2)
Ca230.42841 (9)0.7754 (2)0.63034 (12)0.0225 (3)
Ca310.02201 (9)0.2321 (2)0.03729 (11)0.0162 (2)
Ca320.35046 (9)0.2388 (2)0.06516 (11)0.0143 (2)
Ca330.67683 (9)0.2349 (2)0.04154 (12)0.0184 (2)
O110.2034 (3)0.0244 (8)0.2530 (4)0.0171 (8)
O120.5469 (4)1.9647 (9)0.2166 (6)0.0417 (16)
O130.1251 (3)0.0625 (7)0.7948 (4)0.0155 (8)
O210.0760 (3)0.5049 (8)0.2111 (4)0.0194 (9)
O220.3941 (4)0.4846 (10)0.2533 (6)0.056 (2)
O230.1798 (3)0.4554 (8)0.8773 (4)0.0192 (9)
O310.2828 (3)0.8919 (9)0.1076 (5)0.0256 (10)
O32A0.5311 (6)0.6326 (16)0.0930 (8)0.027 (2)0.615 (14)
O32B0.5987 (10)0.845 (3)0.0994 (11)0.029 (4)0.385 (14)
O330.2616 (3)0.4493 (7)0.6295 (4)0.0199 (9)
O410.0005 (4)0.2562 (10)0.3055 (4)0.0285 (11)
O420.3356 (4)0.2371 (10)0.2883 (5)0.0289 (11)
O430.4117 (4)0.9714 (8)0.3088 (4)0.0289 (12)
O510.0559 (4)0.4989 (9)0.5019 (5)0.0349 (13)
O520.4159 (4)0.5236 (9)0.4869 (5)0.0381 (14)
O530.2803 (4)0.5096 (9)0.3486 (5)0.0326 (12)
O610.0956 (3)0.0202 (8)0.5204 (5)0.0243 (10)
O620.2361 (3)0.0446 (8)0.4841 (4)0.0256 (10)
O630.4178 (4)0.9015 (9)0.5100 (6)0.0439 (17)
O710.0587 (3)0.4833 (7)0.0525 (4)0.0144 (8)
O720.3812 (3)0.4837 (7)0.0166 (4)0.0157 (8)
O730.2541 (3)0.4993 (8)0.0946 (5)0.0260 (11)
O810.2242 (3)0.0345 (8)0.0445 (4)0.0229 (10)
O820.5429 (3)0.0357 (7)0.0486 (4)0.0161 (8)
O830.1325 (4)0.0312 (9)0.0732 (5)0.0278 (11)
O910.1069 (3)0.7447 (8)0.2045 (4)0.0221 (10)
O920.3881 (3)1.6394 (8)0.1783 (4)0.0209 (9)
O930.0470 (3)0.0992 (8)0.1064 (4)0.0210 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Te110.01596 (17)0.01292 (16)0.01879 (19)0.01138 (16)0.00727 (14)0.00158 (14)
Te120.0217 (2)0.0367 (2)0.0182 (2)0.0247 (2)0.00534 (16)0.01315 (18)
Te130.01000 (15)0.01022 (15)0.01161 (17)0.00806 (14)0.00182 (12)0.00057 (12)
Te210.01741 (18)0.01834 (18)0.01391 (19)0.01449 (17)0.00345 (14)0.00151 (14)
Te220.0257 (2)0.0327 (2)0.01469 (19)0.0259 (2)0.00459 (16)0.00302 (16)
Te230.01678 (18)0.01891 (19)0.01557 (19)0.01417 (17)0.00090 (14)0.00204 (14)
Te310.01441 (17)0.01532 (17)0.01393 (18)0.01193 (15)0.00106 (13)0.00247 (13)
Te320.01308 (17)0.01151 (16)0.01280 (18)0.00900 (15)0.00307 (13)0.00014 (13)
Te330.01182 (16)0.01496 (17)0.01198 (17)0.01053 (15)0.00220 (13)0.00034 (13)
Ca110.0151 (5)0.0136 (5)0.0155 (6)0.0115 (5)0.0044 (4)0.0003 (4)
Ca120.0127 (5)0.0173 (5)0.0190 (6)0.0111 (5)0.0016 (4)0.0054 (4)
Ca130.0144 (5)0.0150 (5)0.0153 (6)0.0108 (5)0.0060 (4)0.0024 (4)
Ca210.0183 (6)0.0134 (5)0.0147 (6)0.0121 (5)0.0059 (4)0.0012 (4)
Ca220.0213 (6)0.0133 (5)0.0148 (6)0.0134 (5)0.0027 (5)0.0007 (4)
Ca230.0149 (6)0.0139 (5)0.0170 (6)0.0064 (5)0.0067 (5)0.0038 (5)
Ca310.0192 (6)0.0152 (5)0.0145 (6)0.0141 (5)0.0024 (4)0.0015 (4)
Ca320.0175 (5)0.0162 (5)0.0121 (5)0.0143 (5)0.0037 (4)0.0010 (4)
Ca330.0135 (5)0.0210 (6)0.0135 (6)0.0130 (5)0.0039 (4)0.0018 (4)
O110.023 (2)0.020 (2)0.018 (2)0.019 (2)0.0077 (17)0.0030 (17)
O120.043 (3)0.020 (2)0.044 (3)0.017 (3)0.031 (3)0.003 (2)
O130.0164 (19)0.0165 (19)0.019 (2)0.0143 (18)0.0036 (16)0.0006 (16)
O210.014 (2)0.015 (2)0.020 (2)0.0102 (18)0.0069 (17)0.0027 (16)
O220.029 (3)0.019 (3)0.028 (3)0.002 (2)0.010 (2)0.002 (2)
O230.023 (2)0.021 (2)0.012 (2)0.019 (2)0.0062 (17)0.0066 (16)
O310.025 (2)0.029 (2)0.032 (3)0.024 (2)0.002 (2)0.006 (2)
O32A0.021 (4)0.034 (5)0.026 (4)0.023 (4)0.005 (3)0.008 (3)
O32B0.031 (8)0.047 (10)0.013 (6)0.033 (8)0.015 (5)0.019 (6)
O330.0107 (19)0.015 (2)0.014 (2)0.0076 (18)0.0007 (15)0.0004 (16)
O410.039 (3)0.041 (3)0.012 (2)0.035 (3)0.006 (2)0.006 (2)
O420.032 (3)0.044 (3)0.020 (3)0.033 (3)0.004 (2)0.002 (2)
O430.033 (3)0.015 (2)0.016 (2)0.015 (2)0.009 (2)0.0009 (17)
O510.056 (4)0.023 (2)0.025 (3)0.032 (3)0.015 (2)0.007 (2)
O520.031 (3)0.022 (3)0.025 (3)0.016 (2)0.002 (2)0.005 (2)
O530.049 (3)0.023 (2)0.026 (3)0.029 (3)0.014 (2)0.004 (2)
O610.018 (2)0.019 (2)0.024 (3)0.013 (2)0.0095 (19)0.0055 (18)
O620.023 (2)0.023 (2)0.020 (2)0.016 (2)0.0059 (19)0.0020 (19)
O630.019 (2)0.029 (3)0.045 (4)0.007 (2)0.013 (2)0.021 (2)
O710.0169 (19)0.0144 (18)0.012 (2)0.0129 (18)0.0013 (15)0.0022 (15)
O720.0152 (19)0.0105 (18)0.014 (2)0.0088 (17)0.0024 (15)0.0026 (15)
O730.012 (2)0.012 (2)0.039 (3)0.0052 (18)0.0099 (19)0.0048 (19)
O810.023 (2)0.015 (2)0.024 (2)0.013 (2)0.0130 (19)0.0043 (18)
O820.0156 (19)0.0101 (18)0.019 (2)0.0096 (17)0.0091 (16)0.0054 (15)
O830.033 (3)0.026 (2)0.028 (3)0.027 (2)0.010 (2)0.011 (2)
O910.029 (2)0.027 (2)0.020 (2)0.023 (2)0.0073 (19)0.0022 (18)
O920.020 (2)0.018 (2)0.022 (2)0.014 (2)0.0065 (18)0.0038 (17)
O930.016 (2)0.023 (2)0.026 (2)0.015 (2)0.0087 (18)0.0004 (18)
Geometric parameters (Å, º) top
Te11—O31i1.856 (5)Ca12—Te33ii3.5486 (14)
Te11—O111.871 (4)Ca12—Ca31ii3.7204 (17)
Te11—O21i1.877 (4)Ca13—O72xiii2.423 (4)
Te11—Ca323.3858 (12)Ca13—O73xv2.447 (5)
Te11—Ca11ii3.4018 (12)Ca13—O43xv2.455 (5)
Te11—Ca22iii3.7741 (13)Ca13—O822.459 (4)
Te11—Ca21iv3.7981 (13)Ca13—O12xvi2.487 (6)
Te12—O32Bi1.805 (11)Ca13—O82vi2.528 (5)
Te12—O22i1.822 (6)Ca13—O53xv2.613 (5)
Te12—O12v1.859 (6)Ca13—O22xiii3.035 (8)
Te12—O32Ai1.930 (8)Ca13—Te32xiii3.3042 (13)
Te12—Ca32i3.5775 (13)Ca13—Te23xv3.3823 (13)
Te12—Ca13vi3.6042 (13)Ca13—Te32i3.5500 (13)
Te12—Ca333.6870 (14)Ca13—Ca333.5895 (18)
Te12—Ca23vii3.7400 (16)Ca21—O91xvii2.315 (4)
Te12—Ca22iv3.8131 (14)Ca21—O51xvii2.332 (5)
Te13—O331.851 (4)Ca21—O62viii2.338 (5)
Te13—O231.877 (4)Ca21—O21ix2.470 (5)
Te13—O131.893 (4)Ca21—O132.522 (4)
Te13—Ca31viii3.6366 (13)Ca21—O612.540 (5)
Te13—Ca213.6767 (13)Ca21—O512.618 (6)
Te13—Ca22viii3.7213 (13)Ca21—Ca22viii3.7161 (17)
Te13—Ca31ix3.7465 (12)Ca21—Ca31ix3.7581 (18)
Te21—O411.835 (5)Ca21—Te11xviii3.7981 (13)
Te21—O511.852 (5)Ca22—O61viii2.337 (5)
Te21—O611.861 (4)Ca22—O53viii2.339 (5)
Te21—Ca213.4402 (13)Ca22—O22ix2.363 (6)
Te22—O521.842 (6)Ca22—O622.400 (5)
Te22—O421.846 (5)Ca22—O11ix2.459 (4)
Te22—O621.847 (5)Ca22—O33viii2.509 (5)
Te22—Ca223.4429 (14)Ca22—O522.816 (6)
Te23—O631.820 (5)Ca22—Ca23viii3.6745 (18)
Te23—O531.847 (5)Ca22—Te23viii3.6789 (13)
Te23—O431.856 (5)Ca22—Ca21viii3.7161 (17)
Te23—Ca13x3.3822 (13)Ca22—Te13viii3.7214 (13)
Te23—Ca23xi3.4262 (14)Ca23—O52viii2.325 (6)
Te23—Ca22viii3.6788 (13)Ca23—O332.343 (4)
Te31—O811.858 (4)Ca23—O632.345 (5)
Te31—O71i1.860 (4)Ca23—O92xvii2.355 (4)
Te31—O91i1.861 (4)Ca23—O12xix2.389 (7)
Te31—Ca11i3.3473 (12)Ca23—O63xi2.434 (5)
Te31—Ca123.3694 (14)Ca23—O43xi2.658 (5)
Te31—Ca11ii3.3760 (13)Ca23—Te23xi3.4262 (14)
Te31—Ca31i3.7979 (12)Ca23—Te32viii3.5944 (14)
Te32—O82xii1.859 (4)Ca23—Ca22viii3.6746 (18)
Te32—O92i1.880 (4)Ca23—Ca33xx3.7334 (19)
Te32—O721.890 (4)Ca23—Ca13xxi3.7346 (17)
Te32—Ca123.2227 (12)Ca31—O93ii2.306 (5)
Te32—Ca13xiii3.3043 (13)Ca31—O712.320 (4)
Te32—Ca13xii3.5501 (13)Ca31—O212.398 (5)
Te32—Ca23viii3.5945 (14)Ca31—O932.441 (5)
Te32—Ca323.8261 (12)Ca31—O13iii2.510 (4)
Te33—O831.847 (5)Ca31—O23viii2.597 (5)
Te33—O731.854 (4)Ca31—O832.836 (6)
Te33—O931.865 (4)Ca31—Te13viii3.6366 (13)
Te33—Ca313.5323 (13)Ca31—Ca12ii3.7205 (17)
Te33—Ca12ii3.5485 (14)Ca31—Ca31ii3.727 (2)
Te33—Ca13x3.7283 (13)Ca31—Te13iii3.7465 (12)
Te33—Ca113.7701 (12)Ca32—O32Axiii2.256 (8)
Ca11—O412.360 (5)Ca32—O32Bxiii2.272 (13)
Ca11—O832.362 (5)Ca32—O722.310 (4)
Ca11—O712.434 (4)Ca32—O812.320 (5)
Ca11—O11ii2.480 (4)Ca32—O222.427 (6)
Ca11—O71xiv2.503 (4)Ca32—O31i2.444 (5)
Ca11—O81ii2.559 (5)Ca32—O32A2.596 (8)
Ca11—O21xiv2.621 (5)Ca32—O112.610 (5)
Ca11—O912.724 (5)Ca32—Te12xii3.5775 (13)
Ca11—Te31xii3.3473 (12)Ca32—Ca11ii3.8079 (17)
Ca11—Te31ii3.3760 (13)Ca33—O822.302 (4)
Ca11—Te11ii3.4018 (12)Ca33—O31xiii2.315 (5)
Ca12—O83ii2.336 (5)Ca33—O73xv2.335 (5)
Ca12—O422.342 (5)Ca33—O23vii2.339 (4)
Ca12—O13viii2.407 (4)Ca33—O12v2.431 (6)
Ca12—O722.478 (4)Ca33—O92xvi2.731 (5)
Ca12—O812.478 (5)Ca33—O32Bi2.761 (14)
Ca12—O92i2.521 (4)Ca33—Ca23vii3.7333 (19)
Ca12—O91i2.722 (5)Ca33—Ca13vi3.7568 (17)
Ca12—O73ii3.100 (6)Ca33—Ca12xiii4.0205 (19)
O31i—Te11—O1193.4 (2)O93—Ca31—O13iii89.79 (15)
O31i—Te11—O21i101.8 (2)O93ii—Ca31—O23viii81.64 (16)
O11—Te11—O21i93.53 (19)O71—Ca31—O23viii79.84 (15)
O32Bi—Te12—O22i113.3 (5)O21—Ca31—O23viii105.47 (14)
O32Bi—Te12—O12v80.1 (5)O93—Ca31—O23viii80.43 (15)
O22i—Te12—O12v96.0 (3)O13iii—Ca31—O23viii157.36 (15)
O32Bi—Te12—O32Ai37.0 (5)O93ii—Ca31—O83129.33 (15)
O22i—Te12—O32Ai83.2 (3)O71—Ca31—O8368.49 (14)
O12v—Te12—O32Ai104.4 (3)O21—Ca31—O83123.68 (15)
O33—Te13—O23101.44 (19)O93—Ca31—O8360.88 (14)
O33—Te13—O1398.7 (2)O13iii—Ca31—O8377.37 (14)
O23—Te13—O1399.29 (19)O23viii—Ca31—O83114.32 (14)
O41—Te21—O51103.1 (2)O32Axiii—Ca32—O32Bxiii30.5 (4)
O41—Te21—O61104.4 (2)O32Axiii—Ca32—O7286.3 (2)
O51—Te21—O6192.5 (2)O32Bxiii—Ca32—O72104.9 (3)
O52—Te22—O42104.5 (2)O32Axiii—Ca32—O8199.7 (3)
O52—Te22—O6294.9 (2)O32Bxiii—Ca32—O8180.1 (4)
O42—Te22—O62101.8 (2)O72—Ca32—O8178.29 (16)
O63—Te23—O53103.3 (3)O32Axiii—Ca32—O22119.6 (3)
O63—Te23—O4393.3 (2)O32Bxiii—Ca32—O22144.0 (4)
O53—Te23—O4394.8 (2)O72—Ca32—O2284.5 (2)
O81—Te31—O71i92.92 (19)O81—Ca32—O22135.8 (2)
O81—Te31—O91i93.9 (2)O32Axiii—Ca32—O31i93.6 (2)
O71i—Te31—O91i93.74 (19)O32Bxiii—Ca32—O31i68.6 (3)
O82xii—Te32—O92i98.1 (2)O72—Ca32—O31i162.45 (17)
O82xii—Te32—O7292.63 (18)O81—Ca32—O31i84.44 (17)
O92i—Te32—O7288.95 (19)O22—Ca32—O31i110.5 (2)
O83—Te33—O7395.8 (2)O32Axiii—Ca32—O32A60.4 (4)
O83—Te33—O9393.1 (2)O32Bxiii—Ca32—O32A86.5 (4)
O73—Te33—O93101.9 (2)O72—Ca32—O32A84.7 (2)
O41—Ca11—O8377.72 (17)O81—Ca32—O32A154.8 (2)
O41—Ca11—O7177.77 (16)O22—Ca32—O32A59.4 (2)
O83—Ca11—O7175.38 (17)O31i—Ca32—O32A110.4 (2)
O41—Ca11—O11ii87.28 (16)O32Axiii—Ca32—O11158.3 (2)
O83—Ca11—O11ii95.12 (17)O32Bxiii—Ca32—O11131.0 (4)
O71—Ca11—O11ii163.64 (15)O72—Ca32—O11114.86 (15)
O41—Ca11—O71xiv149.41 (17)O81—Ca32—O1181.07 (16)
O83—Ca11—O71xiv112.91 (16)O22—Ca32—O1169.87 (16)
O71—Ca11—O71xiv77.60 (15)O31i—Ca32—O1164.81 (14)
O11ii—Ca11—O71xiv118.66 (15)O32A—Ca32—O11123.4 (2)
O41—Ca11—O81ii142.08 (17)O82—Ca33—O31xiii86.66 (17)
O83—Ca11—O81ii68.56 (16)O82—Ca33—O73xv82.85 (16)
O71—Ca11—O81ii108.72 (14)O31xiii—Ca33—O73xv93.72 (18)
O11ii—Ca11—O81ii79.17 (15)O82—Ca33—O23vii173.34 (16)
O71xiv—Ca11—O81ii64.34 (14)O31xiii—Ca33—O23vii95.41 (17)
O41—Ca11—O21xiv106.85 (17)O73xv—Ca33—O23vii90.69 (16)
O83—Ca11—O21xiv158.55 (17)O82—Ca33—O12v79.95 (16)
O71—Ca11—O21xiv125.96 (14)O31xiii—Ca33—O12v115.1 (2)
O11ii—Ca11—O21xiv64.67 (13)O73xv—Ca33—O12v145.2 (2)
O71xiv—Ca11—O21xiv74.13 (14)O23vii—Ca33—O12v104.75 (17)
O81ii—Ca11—O21xiv99.03 (15)O82—Ca33—O92xvi82.69 (14)
O41—Ca11—O9175.06 (17)O31xiii—Ca33—O92xvi167.66 (16)
O83—Ca11—O91134.12 (16)O73xv—Ca33—O92xvi78.83 (17)
O71—Ca11—O9163.25 (13)O23vii—Ca33—O92xvi94.50 (15)
O11ii—Ca11—O91119.44 (14)O12v—Ca33—O92xvi69.12 (18)
O71xiv—Ca11—O9177.80 (14)O82—Ca33—O32Bi86.5 (3)
O81ii—Ca11—O91142.03 (15)O31xiii—Ca33—O32Bi62.5 (3)
O21xiv—Ca11—O9166.30 (13)O73xv—Ca33—O32Bi154.5 (3)
O83ii—Ca12—O42148.60 (18)O23vii—Ca33—O32Bi100.1 (3)
O83ii—Ca12—O13viii89.91 (17)O12v—Ca33—O32Bi53.6 (3)
O42—Ca12—O13viii106.49 (16)O92xvi—Ca33—O32Bi122.7 (3)
O83ii—Ca12—O7291.49 (17)Te11—O11—Ca22iii120.6 (2)
O42—Ca12—O7282.83 (16)Te11—O11—Ca11ii101.92 (18)
O13viii—Ca12—O72158.48 (15)Ca22iii—O11—Ca11ii129.49 (18)
O83ii—Ca12—O8170.37 (17)Te11—O11—Ca3296.75 (17)
O42—Ca12—O8178.51 (17)Ca22iii—O11—Ca32103.29 (16)
O13viii—Ca12—O81128.04 (15)Ca11ii—O11—Ca3296.81 (15)
O72—Ca12—O8172.28 (14)Te12xxii—O12—Ca23xxiii122.9 (3)
O83ii—Ca12—O92i127.75 (17)Te12xxii—O12—Ca33xxii117.9 (3)
O42—Ca12—O92i76.94 (18)Ca23xxiii—O12—Ca33xxii101.53 (19)
O13viii—Ca12—O92i98.82 (14)Te12xxii—O12—Ca13xvi111.2 (2)
O72—Ca12—O92i63.79 (13)Ca23xxiii—O12—Ca13xvi100.0 (3)
O81—Ca12—O92i131.61 (15)Ca33xxii—O12—Ca13xvi99.59 (18)
O83ii—Ca12—O91i84.70 (16)Te13—O13—Ca12viii126.4 (2)
O42—Ca12—O91i77.33 (17)Te13—O13—Ca31ix115.91 (19)
O13viii—Ca12—O91i68.02 (14)Ca12viii—O13—Ca31ix98.31 (15)
O72—Ca12—O91i133.49 (14)Te13—O13—Ca21112.01 (19)
O81—Ca12—O91i62.79 (14)Ca12viii—O13—Ca21102.87 (15)
O92i—Ca12—O91i146.05 (15)Ca31ix—O13—Ca2196.63 (14)
O83ii—Ca12—O73ii58.71 (15)Te11xii—O21—Ca31132.5 (2)
O42—Ca12—O73ii142.70 (16)Te11xii—O21—Ca21iii121.2 (2)
O13viii—Ca12—O73ii94.13 (14)Ca31—O21—Ca21iii101.06 (16)
O72—Ca12—O73ii68.53 (14)Te11xii—O21—Ca11xiv96.90 (18)
O81—Ca12—O73ii112.75 (15)Ca31—O21—Ca11xiv97.64 (16)
O92i—Ca12—O73ii69.29 (14)Ca21iii—O21—Ca11xiv98.03 (16)
O91i—Ca12—O73ii139.90 (14)Te12xii—O22—Ca22iii130.9 (3)
O72xiii—Ca13—O73xv81.60 (16)Te12xii—O22—Ca32113.9 (3)
O72xiii—Ca13—O43xv173.51 (16)Ca22iii—O22—Ca32112.2 (2)
O73xv—Ca13—O43xv93.18 (18)Te12xii—O22—Ca13xiii92.4 (2)
O72xiii—Ca13—O82112.06 (14)Ca22iii—O22—Ca13xiii102.4 (3)
O73xv—Ca13—O8277.41 (15)Ca32—O22—Ca13xiii91.6 (2)
O43xv—Ca13—O8270.21 (15)Te13—O23—Ca33xx131.5 (2)
O72xiii—Ca13—O12xvi100.57 (19)Te13—O23—Ca31viii107.64 (19)
O73xv—Ca13—O12xvi171.95 (18)Ca33xx—O23—Ca31viii116.37 (17)
O43xv—Ca13—O12xvi84.1 (2)Te11xii—O31—Ca33xiii137.1 (2)
O82—Ca13—O12xvi108.57 (16)Te11xii—O31—Ca32xii103.0 (2)
O72xiii—Ca13—O82vi66.36 (13)Ca33xiii—O31—Ca32xii119.6 (2)
O73xv—Ca13—O82vi113.13 (16)O32B—O32A—Te12xii65.8 (7)
O43xv—Ca13—O82vi119.56 (15)O32B—O32A—Ca32xiii75.6 (7)
O82—Ca13—O82vi64.75 (17)Te12xii—O32A—Ca32xiii136.6 (4)
O12xvi—Ca13—O82vi74.70 (17)O32B—O32A—Ca32145.0 (9)
O72xiii—Ca13—O53xv109.79 (15)Te12xii—O32A—Ca32103.5 (3)
O73xv—Ca13—O53xv76.38 (17)Ca32xiii—O32A—Ca32119.6 (4)
O43xv—Ca13—O53xv64.99 (15)O32A—O32B—Te12xii77.2 (7)
O82—Ca13—O53xv125.88 (16)O32A—O32B—Ca32xiii74.0 (8)
O12xvi—Ca13—O53xv95.62 (19)Te12xii—O32B—Ca32xiii145.0 (8)
O82vi—Ca13—O53xv168.17 (16)O32A—O32B—Ca33xii143.9 (10)
O72xiii—Ca13—O22xiii70.44 (15)Te12xii—O32B—Ca33xii105.8 (6)
O73xv—Ca13—O22xiii115.84 (15)Ca32xiii—O32B—Ca33xii109.2 (4)
O43xv—Ca13—O22xiii108.84 (17)Te13—O33—Ca23141.8 (2)
O82—Ca13—O22xiii166.66 (15)Te13—O33—Ca22viii116.40 (19)
O12xvi—Ca13—O22xiii58.40 (16)Ca23—O33—Ca22viii98.40 (16)
O82vi—Ca13—O22xiii106.35 (17)Te21—O41—Ca11137.2 (3)
O53xv—Ca13—O22xiii62.19 (18)Te22—O42—Ca12133.6 (2)
O91xvii—Ca21—O51xvii96.03 (18)Te23—O43—Ca13x102.5 (2)
O91xvii—Ca21—O62viii95.72 (17)Te23—O43—Ca23xi97.1 (2)
O51xvii—Ca21—O62viii81.57 (19)Ca13x—O43—Ca23xi93.8 (2)
O91xvii—Ca21—O21ix75.24 (16)Te21—O51—Ca21xvii133.8 (3)
O51xvii—Ca21—O21ix104.61 (18)Te21—O51—Ca2199.2 (2)
O62viii—Ca21—O21ix169.39 (16)Ca21xvii—O51—Ca21109.5 (2)
O91xvii—Ca21—O1372.97 (15)Te22—O52—Ca23viii136.9 (3)
O51xvii—Ca21—O13167.26 (18)Te22—O52—Ca2292.9 (2)
O62viii—Ca21—O1392.95 (16)Ca23viii—O52—Ca2290.7 (2)
O21ix—Ca21—O1379.20 (14)Te23—O53—Ca22viii122.5 (2)
O91xvii—Ca21—O61148.90 (16)Te23—O53—Ca13x97.1 (2)
O51xvii—Ca21—O61112.45 (17)Ca22viii—O53—Ca13x117.2 (2)
O62viii—Ca21—O6177.21 (17)Te21—O61—Ca22viii138.5 (3)
O21ix—Ca21—O61107.59 (16)Te21—O61—Ca21101.7 (2)
O13—Ca21—O6177.16 (14)Ca22viii—O61—Ca2199.20 (18)
O91xvii—Ca21—O51143.47 (17)Te22—O62—Ca21viii137.3 (2)
O51xvii—Ca21—O5170.5 (2)Te22—O62—Ca22107.6 (2)
O62viii—Ca21—O51114.71 (17)Ca21viii—O62—Ca22103.3 (2)
O21ix—Ca21—O5175.74 (16)Te23—O63—Ca23136.0 (3)
O13—Ca21—O51122.13 (16)Te23—O63—Ca23xi106.4 (2)
O61—Ca21—O5162.65 (15)Ca23—O63—Ca23xi111.6 (2)
O61viii—Ca22—O53viii98.0 (2)Te31xii—O71—Ca31130.3 (2)
O61viii—Ca22—O22ix158.62 (19)Te31xii—O71—Ca11101.58 (17)
O53viii—Ca22—O22ix77.4 (2)Ca31—O71—Ca11114.98 (17)
O61viii—Ca22—O6280.09 (17)Te31xii—O71—Ca11xiv100.35 (17)
O53viii—Ca22—O62173.66 (18)Ca31—O71—Ca11xiv103.16 (16)
O22ix—Ca22—O62106.6 (2)Ca11—O71—Ca11xiv102.40 (15)
O61viii—Ca22—O11ix88.23 (16)Te32—O72—Ca32131.0 (2)
O53viii—Ca22—O11ix106.97 (16)Te32—O72—Ca13xiii99.25 (17)
O22ix—Ca22—O11ix73.56 (18)Ca32—O72—Ca13xiii112.55 (17)
O62—Ca22—O11ix79.09 (15)Te32—O72—Ca1294.12 (17)
O61viii—Ca22—O33viii74.24 (15)Ca32—O72—Ca12104.64 (15)
O53viii—Ca22—O33viii83.18 (17)Ca13xiii—O72—Ca12114.36 (18)
O22ix—Ca22—O33viii125.03 (18)Te33—O73—Ca33x142.8 (2)
O62—Ca22—O33viii90.48 (17)Te33—O73—Ca13x119.6 (2)
O11ix—Ca22—O33viii160.99 (15)Ca33x—O73—Ca13x97.28 (16)
O61viii—Ca22—O52128.25 (16)Te33—O73—Ca12ii87.73 (17)
O53viii—Ca22—O52115.48 (18)Ca33x—O73—Ca12ii94.38 (17)
O22ix—Ca22—O5271.19 (19)Ca13x—O73—Ca12ii95.17 (17)
O62—Ca22—O5262.22 (16)Te31—O81—Ca32142.3 (3)
O11ix—Ca22—O52115.40 (16)Te31—O81—Ca12100.99 (19)
O33viii—Ca22—O5272.15 (16)Ca32—O81—Ca12104.32 (17)
O52viii—Ca23—O3384.69 (18)Te31—O81—Ca11ii98.43 (18)
O52viii—Ca23—O63110.8 (2)Ca32—O81—Ca11ii102.49 (18)
O33—Ca23—O6375.26 (17)Ca12—O81—Ca11ii103.15 (18)
O52viii—Ca23—O92xvii92.33 (18)Te32i—O82—Ca33135.9 (2)
O33—Ca23—O92xvii88.98 (16)Te32i—O82—Ca13109.82 (19)
O63—Ca23—O92xvii150.2 (2)Ca33—O82—Ca1397.80 (15)
O52viii—Ca23—O12xix166.9 (2)Te32i—O82—Ca13vi96.54 (17)
O33—Ca23—O12xix101.84 (19)Ca33—O82—Ca13vi102.01 (16)
O63—Ca23—O12xix82.1 (2)Ca13—O82—Ca13vi115.25 (17)
O92xvii—Ca23—O12xix76.56 (17)Te33—O83—Ca12ii115.6 (2)
O52viii—Ca23—O63xi88.2 (2)Te33—O83—Ca11126.8 (2)
O33—Ca23—O63xi137.56 (17)Ca12ii—O83—Ca11114.3 (2)
O63—Ca23—O63xi68.4 (2)Te33—O83—Ca3195.6 (2)
O92xvii—Ca23—O63xi133.17 (17)Ca12ii—O83—Ca3191.47 (18)
O12xix—Ca23—O63xi94.3 (2)Ca11—O83—Ca31100.56 (18)
O52viii—Ca23—O43xi87.91 (19)Te31xii—O91—Ca21xvii143.3 (3)
O33—Ca23—O43xi157.47 (16)Te31xii—O91—Ca12xii92.70 (18)
O63—Ca23—O43xi127.19 (16)Ca21xvii—O91—Ca12xii99.51 (16)
O92xvii—Ca23—O43xi70.06 (15)Te31xii—O91—Ca1191.81 (17)
O12xix—Ca23—O43xi81.78 (18)Ca21xvii—O91—Ca1199.11 (16)
O63xi—Ca23—O43xi63.15 (15)Ca12xii—O91—Ca11141.93 (19)
O93ii—Ca31—O71158.87 (16)Te32xii—O92—Ca23xvii115.7 (2)
O93ii—Ca31—O2193.48 (17)Te32xii—O92—Ca12xii93.01 (17)
O71—Ca31—O2181.80 (15)Ca23xvii—O92—Ca12xii124.46 (19)
O93ii—Ca31—O9376.57 (17)Te32xii—O92—Ca33xvi132.1 (2)
O71—Ca31—O93110.03 (15)Ca23xvii—O92—Ca33xvi94.17 (16)
O21—Ca31—O93167.76 (16)Ca12xii—O92—Ca33xvi99.84 (16)
O93ii—Ca31—O13iii76.22 (15)Te33—O93—Ca31ii140.8 (2)
O71—Ca31—O13iii122.78 (15)Te33—O93—Ca31109.5 (2)
O21—Ca31—O13iii80.80 (15)Ca31ii—O93—Ca31103.43 (17)
Symmetry codes: (i) x, y+1, z; (ii) x, y, z; (iii) x, y, z1; (iv) x, y+1, z1; (v) x, y+2, z; (vi) x+1, y, z; (vii) x+1, y1, z1; (viii) x, y, z+1; (ix) x, y, z+1; (x) x1, y+1, z; (xi) x1, y+2, z+1; (xii) x, y1, z; (xiii) x+1, y1, z; (xiv) x, y1, z; (xv) x+1, y1, z; (xvi) x+1, y2, z; (xvii) x, y1, z+1; (xviii) x, y1, z+1; (xix) x1, y+3, z+1; (xx) x1, y+1, z+1; (xxi) x, y+1, z+1; (xxii) x, y2, z; (xxiii) x+1, y3, z1.
(b-CaTeO3-350) calcium(II) tellurium(IV) oxide - beta top
Crystal data top
CaO3TeZ = 18
Mr = 215.68F(000) = 1728
Triclinic, P1Dx = 4.232 Mg m3
a = 25.6225 (9) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.2491 (4) ÅCell parameters from 25949 reflections
c = 11.3482 (4) Åθ = 2.1–36.3°
α = 107.238 (1)°µ = 10.10 mm1
β = 110.260 (1)°T = 350 K
γ = 33.022 (1)°Fragment, colourless
V = 1523.47 (10) Å30.12 × 0.08 × 0.03 mm
Data collection top
Nonius Kappa-CCD
diffractometer
13856 independent reflections
Radiation source: fine-focus sealed tube9563 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.052
ω–scansθmax = 36.3°, θmin = 2.1°
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
h = 4141
Tmin = 0.377, Tmax = 0.786k = 1617
25949 measured reflectionsl = 1818
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043 w = 1/[σ2(Fo2) + (0.0207P)2 + 2.5034P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.083(Δ/σ)max = 0.002
S = 1.02Δρmax = 2.12 e Å3
13856 reflectionsΔρmin = 1.91 e Å3
417 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00111 (3)
Crystal data top
CaO3Teγ = 33.022 (1)°
Mr = 215.68V = 1523.47 (10) Å3
Triclinic, P1Z = 18
a = 25.6225 (9) ÅMo Kα radiation
b = 10.2491 (4) ŵ = 10.10 mm1
c = 11.3482 (4) ÅT = 350 K
α = 107.238 (1)°0.12 × 0.08 × 0.03 mm
β = 110.260 (1)°
Data collection top
Nonius Kappa-CCD
diffractometer
13856 independent reflections
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
9563 reflections with I > 2σ(I)
Tmin = 0.377, Tmax = 0.786Rint = 0.052
25949 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.043417 parameters
wR(F2) = 0.0830 restraints
S = 1.02Δρmax = 2.12 e Å3
13856 reflectionsΔρmin = 1.91 e Å3
Special details top

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 (Å2) top
xyzUiso*/UeqOcc. (<1)
Te110.19814 (2)0.21568 (5)0.25974 (3)0.01651 (7)
Te120.52404 (2)0.24635 (6)0.25461 (3)0.02260 (7)
Te130.14233 (2)0.25352 (5)0.73650 (3)0.01202 (6)
Te210.02665 (2)0.27037 (6)0.47723 (3)0.01871 (7)
Te220.35645 (2)0.24719 (6)0.46030 (3)0.02131 (7)
Te230.32326 (2)0.76155 (6)0.44262 (3)0.01959 (7)
Te310.16667 (2)0.27193 (5)0.16784 (3)0.01583 (6)
Te320.47505 (2)0.69697 (5)0.15328 (3)0.01507 (6)
Te330.13579 (2)0.21363 (5)0.17879 (3)0.01481 (6)
Ca110.07409 (6)0.28359 (16)0.13209 (9)0.01549 (18)
Ca120.24089 (6)0.20489 (16)0.11899 (9)0.01814 (19)
Ca130.59385 (7)0.25490 (16)0.14131 (9)0.01799 (19)
Ca210.07724 (7)0.24121 (16)0.63234 (9)0.01698 (18)
Ca220.25818 (7)0.27152 (16)0.57999 (9)0.0195 (2)
Ca230.42836 (7)0.77541 (16)0.63041 (9)0.0222 (2)
Ca310.02228 (7)0.23262 (16)0.03750 (9)0.01735 (18)
Ca320.35090 (7)0.24013 (16)0.06504 (9)0.01521 (17)
Ca330.67699 (7)0.23582 (17)0.04154 (9)0.01918 (19)
O110.2042 (2)0.0226 (6)0.2531 (3)0.0197 (7)
O120.5478 (3)1.9647 (6)0.2151 (4)0.0403 (11)
O130.1252 (2)0.0632 (5)0.7949 (3)0.0176 (7)
O210.0765 (2)0.5054 (6)0.2103 (3)0.0211 (7)
O220.3934 (3)0.4856 (7)0.2538 (4)0.0559 (15)
O230.1803 (2)0.4565 (6)0.8773 (3)0.0198 (7)
O310.2825 (3)0.8911 (6)0.1066 (3)0.0270 (8)
O32A0.5319 (5)0.6361 (13)0.0940 (6)0.030 (2)0.621 (11)
O32B0.5972 (9)0.839 (2)0.0994 (9)0.033 (4)0.379 (11)
O330.2621 (2)0.4499 (6)0.6295 (3)0.0212 (7)
O410.0005 (3)0.2566 (7)0.3055 (3)0.0305 (9)
O420.3350 (3)0.2354 (7)0.2878 (3)0.0298 (8)
O430.4116 (3)0.9702 (6)0.3081 (3)0.0315 (9)
O510.0559 (3)0.4990 (6)0.5019 (4)0.0372 (10)
O520.4160 (3)0.5234 (6)0.4871 (4)0.0381 (10)
O530.2794 (3)0.5093 (6)0.3495 (4)0.0357 (10)
O610.0947 (2)0.0214 (6)0.5215 (3)0.0259 (8)
O620.2368 (2)0.0465 (6)0.4842 (3)0.0263 (8)
O630.4179 (3)0.9013 (7)0.5102 (4)0.0434 (12)
O710.0588 (2)0.4838 (5)0.0519 (3)0.0166 (6)
O720.3811 (2)0.4832 (5)0.0163 (3)0.0176 (7)
O730.2539 (2)0.4991 (6)0.0953 (4)0.0275 (8)
O810.2240 (2)0.0357 (6)0.0444 (3)0.0223 (7)
O820.5431 (2)0.0354 (5)0.0487 (3)0.0170 (6)
O830.1325 (3)0.0311 (6)0.0735 (3)0.0271 (8)
O910.1069 (2)0.7443 (6)0.2043 (3)0.0230 (7)
O920.3876 (2)1.6396 (6)0.1778 (3)0.0201 (7)
O930.0475 (2)0.0995 (6)0.1065 (3)0.0220 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Te110.01707 (14)0.01406 (13)0.01859 (15)0.01222 (13)0.00708 (11)0.00129 (11)
Te120.02185 (16)0.03348 (18)0.01825 (16)0.02331 (16)0.00328 (12)0.01074 (13)
Te130.01164 (12)0.01166 (12)0.01229 (14)0.00942 (11)0.00230 (10)0.00040 (10)
Te210.01858 (15)0.02084 (15)0.01462 (15)0.01613 (14)0.00334 (11)0.00155 (11)
Te220.02412 (16)0.02994 (17)0.01595 (16)0.02369 (16)0.00375 (12)0.00187 (13)
Te230.01843 (15)0.02105 (15)0.01619 (15)0.01589 (14)0.00086 (12)0.00197 (12)
Te310.01589 (14)0.01661 (13)0.01444 (14)0.01322 (13)0.00088 (11)0.00270 (11)
Te320.01426 (14)0.01246 (13)0.01378 (14)0.01006 (12)0.00327 (11)0.00016 (10)
Te330.01300 (13)0.01541 (13)0.01317 (14)0.01121 (12)0.00264 (10)0.00021 (10)
Ca110.0161 (4)0.0149 (4)0.0158 (4)0.0125 (4)0.0044 (3)0.0001 (3)
Ca120.0133 (4)0.0174 (4)0.0202 (5)0.0113 (4)0.0024 (3)0.0046 (4)
Ca130.0149 (4)0.0162 (4)0.0168 (5)0.0115 (4)0.0056 (3)0.0017 (3)
Ca210.0180 (4)0.0140 (4)0.0142 (4)0.0120 (4)0.0051 (3)0.0004 (3)
Ca220.0218 (5)0.0151 (4)0.0159 (5)0.0142 (4)0.0021 (4)0.0020 (3)
Ca230.0156 (4)0.0140 (4)0.0170 (5)0.0073 (4)0.0057 (4)0.0041 (4)
Ca310.0209 (5)0.0158 (4)0.0159 (5)0.0151 (4)0.0033 (4)0.0009 (3)
Ca320.0177 (4)0.0163 (4)0.0133 (4)0.0143 (4)0.0023 (3)0.0008 (3)
Ca330.0139 (4)0.0215 (5)0.0149 (5)0.0133 (4)0.0039 (3)0.0010 (4)
O110.0222 (17)0.0178 (16)0.0214 (18)0.0169 (15)0.0071 (14)0.0038 (13)
O120.045 (2)0.0185 (18)0.046 (3)0.0196 (19)0.031 (2)0.0039 (17)
O130.0174 (16)0.0159 (15)0.0208 (17)0.0138 (14)0.0020 (13)0.0023 (13)
O210.0159 (16)0.0133 (15)0.0208 (18)0.0091 (14)0.0097 (13)0.0042 (13)
O220.028 (2)0.021 (2)0.026 (2)0.0030 (19)0.0116 (18)0.0001 (17)
O230.0220 (17)0.0181 (16)0.0179 (17)0.0164 (15)0.0098 (14)0.0082 (13)
O310.0275 (19)0.0296 (19)0.031 (2)0.0255 (18)0.0040 (16)0.0081 (16)
O32A0.028 (4)0.041 (5)0.028 (3)0.031 (4)0.003 (3)0.002 (3)
O32B0.042 (7)0.056 (9)0.018 (5)0.044 (8)0.009 (4)0.013 (5)
O330.0146 (16)0.0171 (16)0.0169 (17)0.0109 (14)0.0018 (13)0.0009 (13)
O410.039 (2)0.044 (2)0.0142 (18)0.035 (2)0.0047 (16)0.0019 (16)
O420.034 (2)0.041 (2)0.0191 (19)0.031 (2)0.0048 (16)0.0012 (16)
O430.035 (2)0.0193 (17)0.0189 (19)0.0177 (17)0.0052 (16)0.0040 (14)
O510.055 (3)0.0242 (19)0.028 (2)0.031 (2)0.0134 (19)0.0043 (16)
O520.036 (2)0.0228 (19)0.027 (2)0.020 (2)0.0027 (17)0.0067 (16)
O530.054 (3)0.0231 (19)0.028 (2)0.029 (2)0.0217 (19)0.0078 (16)
O610.0179 (17)0.0176 (17)0.025 (2)0.0113 (15)0.0070 (14)0.0021 (14)
O620.0195 (17)0.0216 (18)0.026 (2)0.0138 (16)0.0093 (15)0.0004 (15)
O630.023 (2)0.029 (2)0.040 (3)0.0098 (18)0.0149 (18)0.0157 (18)
O710.0169 (15)0.0159 (15)0.0174 (17)0.0133 (14)0.0008 (12)0.0044 (12)
O720.0181 (16)0.0148 (15)0.0147 (16)0.0124 (14)0.0011 (12)0.0038 (12)
O730.0132 (16)0.0182 (17)0.038 (2)0.0084 (15)0.0059 (15)0.0099 (15)
O810.0200 (17)0.0148 (15)0.0227 (19)0.0116 (15)0.0100 (14)0.0017 (13)
O820.0152 (15)0.0138 (15)0.0150 (16)0.0106 (14)0.0075 (12)0.0046 (12)
O830.034 (2)0.0260 (18)0.024 (2)0.0267 (18)0.0096 (15)0.0094 (15)
O910.0271 (18)0.0263 (18)0.0206 (18)0.0216 (17)0.0093 (14)0.0003 (14)
O920.0217 (17)0.0206 (16)0.0207 (18)0.0168 (16)0.0073 (14)0.0017 (13)
O930.0178 (16)0.0226 (17)0.0268 (19)0.0162 (16)0.0064 (14)0.0007 (14)
Geometric parameters (Å, º) top
Te11—O31i1.857 (3)Ca12—Te33ii3.5500 (10)
Te11—O111.873 (3)Ca12—Ca31ii3.7238 (13)
Te11—O21i1.877 (3)Ca13—O72xiii2.425 (3)
Te11—Ca323.3900 (9)Ca13—O43xv2.444 (4)
Te11—Ca11ii3.4011 (9)Ca13—O73xv2.446 (3)
Te11—Ca22iii3.7791 (10)Ca13—O822.464 (3)
Te11—Ca21iv3.8030 (10)Ca13—O12xvi2.495 (4)
Te12—O32Bi1.805 (9)Ca13—O82vi2.534 (3)
Te12—O22i1.827 (4)Ca13—O53xv2.622 (4)
Te12—O12v1.852 (4)Ca13—O22xiii3.013 (5)
Te12—O32Ai1.915 (6)Ca13—Te32xiii3.3063 (10)
Te12—Ca32i3.5714 (10)Ca13—Te23xv3.3854 (10)
Te12—Ca13vi3.6006 (10)Ca13—Te32i3.5525 (10)
Te12—Ca333.6971 (10)Ca13—Ca333.5894 (14)
Te12—Ca23vii3.7397 (11)Ca21—O91xvii2.315 (3)
Te12—Ca22iv3.8130 (10)Ca21—O51xvii2.332 (4)
Te13—O331.859 (3)Ca21—O62viii2.347 (4)
Te13—O231.882 (3)Ca21—O21ix2.479 (3)
Te13—O131.888 (3)Ca21—O132.525 (3)
Te13—Ca31viii3.6369 (10)Ca21—O612.541 (4)
Te13—Ca213.6771 (10)Ca21—O512.621 (4)
Te13—Ca22viii3.7197 (10)Ca21—Ca22viii3.7186 (13)
Te13—Ca31ix3.7462 (10)Ca21—Ca31ix3.7566 (13)
Te21—O411.835 (3)Ca21—Te11xviii3.8030 (10)
Te21—O511.852 (4)Ca22—O61viii2.346 (4)
Te21—O611.857 (3)Ca22—O53viii2.347 (4)
Te21—Ca213.4455 (10)Ca22—O22ix2.357 (4)
Te22—O621.837 (3)Ca22—O622.398 (4)
Te22—O521.839 (4)Ca22—O11ix2.455 (3)
Te22—O421.853 (3)Ca22—O33viii2.507 (3)
Te22—Ca223.4453 (11)Ca22—O522.821 (4)
Te23—O631.825 (4)Ca22—Ca23viii3.6776 (13)
Te23—O531.843 (4)Ca22—Te23viii3.6824 (10)
Te23—O431.858 (3)Ca22—Ca21viii3.7186 (13)
Te23—Ca13x3.3853 (10)Ca22—Te13viii3.7197 (10)
Te23—Ca23xi3.4267 (10)Ca23—O52viii2.330 (4)
Te23—Ca22viii3.6823 (10)Ca23—O332.336 (3)
Te31—O811.853 (3)Ca23—O632.340 (4)
Te31—O91i1.859 (3)Ca23—O92xvii2.356 (3)
Te31—O71i1.862 (3)Ca23—O12xix2.405 (4)
Te31—Ca11i3.3480 (10)Ca23—O63xi2.436 (4)
Te31—Ca123.3684 (10)Ca23—O43xi2.659 (4)
Te31—Ca11ii3.3765 (10)Ca23—Te23xi3.4267 (10)
Te31—Ca31i3.8002 (10)Ca23—Te32viii3.5944 (10)
Te32—O82xii1.859 (3)Ca23—Ca22viii3.6777 (13)
Te32—O92i1.889 (3)Ca23—Ca33xx3.7326 (14)
Te32—O721.896 (3)Ca23—Ca13xxi3.7363 (13)
Te32—Ca123.2230 (10)Ca31—O93ii2.313 (3)
Te32—Ca13xiii3.3063 (10)Ca31—O712.319 (3)
Te32—Ca13xii3.5525 (10)Ca31—O212.391 (3)
Te32—Ca23viii3.5944 (10)Ca31—O932.444 (3)
Te32—Ca323.8237 (9)Ca31—O13iii2.514 (3)
Te33—O831.848 (3)Ca31—O23viii2.599 (3)
Te33—O731.851 (3)Ca31—O832.844 (4)
Te33—O931.855 (3)Ca31—Te13viii3.6368 (10)
Te33—Ca313.5376 (10)Ca31—Ca12ii3.7238 (13)
Te33—Ca12ii3.5500 (10)Ca31—Ca31ii3.7286 (18)
Te33—Ca13x3.7277 (10)Ca31—Te13iii3.7462 (10)
Te33—Ca113.7708 (10)Ca32—O32Bxiii2.257 (10)
Ca11—O412.358 (4)Ca32—O32Axiii2.257 (6)
Ca11—O832.360 (3)Ca32—O722.300 (3)
Ca11—O712.441 (3)Ca32—O812.326 (3)
Ca11—O11ii2.490 (3)Ca32—O222.435 (4)
Ca11—O71xiv2.500 (3)Ca32—O31i2.451 (3)
Ca11—O81ii2.558 (4)Ca32—O32A2.606 (7)
Ca11—O21xiv2.620 (4)Ca32—O112.610 (3)
Ca11—O912.723 (3)Ca32—Te12xii3.5713 (10)
Ca11—Te31xii3.3479 (10)Ca32—Ca11ii3.8127 (13)
Ca11—Te31ii3.3764 (10)Ca33—O822.302 (3)
Ca11—Te11ii3.4012 (9)Ca33—O31xiii2.313 (4)
Ca12—O83ii2.338 (3)Ca33—O23vii2.332 (3)
Ca12—O422.340 (4)Ca33—O73xv2.336 (3)
Ca12—O13viii2.408 (3)Ca33—O12v2.421 (4)
Ca12—O722.479 (3)Ca33—O92xvi2.714 (3)
Ca12—O812.485 (3)Ca33—O32Bi2.806 (12)
Ca12—O92i2.523 (3)Ca33—Ca23vii3.7326 (14)
Ca12—O91i2.724 (3)Ca33—Ca13vi3.7604 (13)
Ca12—O73ii3.106 (4)Ca33—Ca12xiii4.0160 (14)
O31i—Te11—O1193.37 (14)O93—Ca31—O13iii89.55 (11)
O31i—Te11—O21i101.34 (15)O93ii—Ca31—O23viii81.66 (11)
O11—Te11—O21i93.87 (14)O71—Ca31—O23viii79.79 (11)
O32Bi—Te12—O22i112.9 (4)O21—Ca31—O23viii105.32 (11)
O32Bi—Te12—O12v80.5 (4)O93—Ca31—O23viii80.69 (11)
O22i—Te12—O12v95.8 (2)O13iii—Ca31—O23viii157.42 (11)
O32Bi—Te12—O32Ai35.3 (4)O93ii—Ca31—O83129.35 (11)
O22i—Te12—O32Ai84.1 (2)O71—Ca31—O8368.47 (10)
O12v—Te12—O32Ai103.4 (2)O21—Ca31—O83123.70 (11)
O33—Te13—O23101.21 (14)O93—Ca31—O8360.52 (10)
O33—Te13—O1398.61 (14)O13iii—Ca31—O8377.33 (10)
O23—Te13—O1399.31 (14)O23viii—Ca31—O83114.23 (10)
O41—Te21—O51103.04 (17)O32Bxiii—Ca32—O32Axiii29.1 (3)
O41—Te21—O61104.71 (16)O32Bxiii—Ca32—O72104.3 (3)
O51—Te21—O6192.45 (17)O32Axiii—Ca32—O7286.78 (19)
O62—Te22—O5294.86 (17)O32Bxiii—Ca32—O8180.2 (3)
O62—Te22—O42101.87 (16)O32Axiii—Ca32—O8199.18 (19)
O52—Te22—O42104.96 (17)O72—Ca32—O8178.52 (12)
O63—Te23—O53103.4 (2)O32Bxiii—Ca32—O22144.3 (3)
O63—Te23—O4393.43 (17)O32Axiii—Ca32—O22120.7 (2)
O53—Te23—O4394.51 (17)O72—Ca32—O2284.28 (15)
O81—Te31—O91i94.10 (15)O81—Ca32—O22135.40 (16)
O81—Te31—O71i92.66 (14)O32Bxiii—Ca32—O31i69.2 (3)
O91i—Te31—O71i93.87 (14)O32Axiii—Ca32—O31i93.0 (2)
O82xii—Te32—O92i98.08 (14)O72—Ca32—O31i162.02 (12)
O82xii—Te32—O7292.71 (13)O81—Ca32—O31i83.79 (12)
O92i—Te32—O7289.01 (14)O22—Ca32—O31i110.98 (15)
O83—Te33—O7395.97 (16)O32Bxiii—Ca32—O32A86.4 (4)
O83—Te33—O9393.04 (16)O32Axiii—Ca32—O32A61.3 (3)
O73—Te33—O93101.90 (15)O72—Ca32—O32A84.76 (17)
O41—Ca11—O8377.80 (12)O81—Ca32—O32A155.16 (17)
O41—Ca11—O7177.92 (12)O22—Ca32—O32A59.53 (16)
O83—Ca11—O7175.39 (12)O31i—Ca32—O32A110.86 (17)
O41—Ca11—O11ii87.32 (12)O32Bxiii—Ca32—O11131.6 (3)
O83—Ca11—O11ii94.99 (12)O32Axiii—Ca32—O11157.65 (19)
O71—Ca11—O11ii163.74 (11)O72—Ca32—O11114.92 (11)
O41—Ca11—O71xiv149.42 (12)O81—Ca32—O1181.06 (11)
O83—Ca11—O71xiv112.98 (11)O22—Ca32—O1169.51 (12)
O71—Ca11—O71xiv77.57 (12)O31i—Ca32—O1164.77 (11)
O11ii—Ca11—O71xiv118.56 (11)O32A—Ca32—O11122.99 (15)
O41—Ca11—O81ii142.30 (13)O82—Ca33—O31xiii86.71 (12)
O83—Ca11—O81ii68.69 (11)O82—Ca33—O23vii173.67 (12)
O71—Ca11—O81ii108.58 (11)O31xiii—Ca33—O23vii95.14 (12)
O11ii—Ca11—O81ii79.11 (11)O82—Ca33—O73xv82.87 (12)
O71xiv—Ca11—O81ii64.19 (10)O31xiii—Ca33—O73xv93.72 (13)
O41—Ca11—O21xiv106.98 (12)O23vii—Ca33—O73xv90.96 (12)
O83—Ca11—O21xiv158.48 (12)O82—Ca33—O12v79.97 (12)
O71—Ca11—O21xiv125.99 (10)O31xiii—Ca33—O12v114.43 (14)
O11ii—Ca11—O21xiv64.79 (10)O23vii—Ca33—O12v104.64 (12)
O71xiv—Ca11—O21xiv73.88 (10)O73xv—Ca33—O12v145.81 (15)
O81ii—Ca11—O21xiv98.73 (11)O82—Ca33—O92xvi82.90 (11)
O41—Ca11—O9175.01 (12)O31xiii—Ca33—O92xvi168.03 (12)
O83—Ca11—O91134.10 (12)O23vii—Ca33—O92xvi94.58 (11)
O71—Ca11—O9163.25 (10)O73xv—Ca33—O92xvi79.15 (12)
O11ii—Ca11—O91119.62 (10)O12v—Ca33—O92xvi69.58 (13)
O71xiv—Ca11—O9177.77 (10)O82—Ca33—O32Bi86.2 (3)
O81ii—Ca11—O91141.86 (11)O31xiii—Ca33—O32Bi62.2 (2)
O21xiv—Ca11—O9166.44 (10)O23vii—Ca33—O32Bi100.1 (3)
O83ii—Ca12—O42148.33 (13)O73xv—Ca33—O32Bi154.1 (2)
O83ii—Ca12—O13viii90.04 (12)O12v—Ca33—O32Bi53.1 (2)
O42—Ca12—O13viii106.51 (12)O92xvi—Ca33—O32Bi122.7 (2)
O83ii—Ca12—O7291.38 (12)Te11—O11—Ca22iii121.08 (15)
O42—Ca12—O7282.90 (12)Te11—O11—Ca11ii101.52 (13)
O13viii—Ca12—O72158.43 (11)Ca22iii—O11—Ca11ii129.18 (14)
O83ii—Ca12—O8170.31 (12)Te11—O11—Ca3296.90 (13)
O42—Ca12—O8178.31 (12)Ca22iii—O11—Ca32103.64 (12)
O13viii—Ca12—O81128.08 (11)Ca11ii—O11—Ca3296.76 (11)
O72—Ca12—O8172.28 (10)Te12xxii—O12—Ca23xxiii122.36 (19)
O83ii—Ca12—O92i127.56 (12)Te12xxii—O12—Ca33xxii119.2 (2)
O42—Ca12—O92i77.45 (12)Ca23xxiii—O12—Ca33xxii101.31 (13)
O13viii—Ca12—O92i98.46 (10)Te12xxii—O12—Ca13xvi110.97 (16)
O72—Ca12—O92i64.05 (10)Ca23xxiii—O12—Ca13xvi99.34 (17)
O81—Ca12—O92i131.96 (11)Ca33xxii—O12—Ca13xvi99.78 (13)
O83ii—Ca12—O91i84.71 (12)Te13—O13—Ca12viii126.56 (15)
O42—Ca12—O91i77.11 (12)Te13—O13—Ca31ix115.92 (14)
O13viii—Ca12—O91i68.16 (10)Ca12viii—O13—Ca31ix98.31 (11)
O72—Ca12—O91i133.39 (11)Te13—O13—Ca21112.05 (14)
O81—Ca12—O91i62.68 (10)Ca12viii—O13—Ca21102.72 (12)
O92i—Ca12—O91i146.15 (11)Ca31ix—O13—Ca2196.41 (11)
O83ii—Ca12—O73ii58.64 (10)Te11xii—O21—Ca31132.74 (17)
O42—Ca12—O73ii142.95 (12)Te11xii—O21—Ca21iii121.03 (16)
O13viii—Ca12—O73ii94.09 (10)Ca31—O21—Ca21iii100.95 (12)
O72—Ca12—O73ii68.56 (10)Te11xii—O21—Ca11xiv96.91 (13)
O81—Ca12—O73ii112.73 (10)Ca31—O21—Ca11xiv97.88 (12)
O92i—Ca12—O73ii69.14 (10)Ca21iii—O21—Ca11xiv97.82 (12)
O91i—Ca12—O73ii139.85 (10)Te12xii—O22—Ca22iii131.0 (2)
O72xiii—Ca13—O43xv173.60 (12)Te12xii—O22—Ca32113.1 (2)
O72xiii—Ca13—O73xv81.76 (12)Ca22iii—O22—Ca32112.39 (15)
O43xv—Ca13—O73xv93.09 (14)Te12xii—O22—Ca13xiii92.87 (17)
O72xiii—Ca13—O82112.07 (11)Ca22iii—O22—Ca13xiii103.2 (2)
O43xv—Ca13—O8270.18 (11)Ca32—O22—Ca13xiii91.72 (14)
O73xv—Ca13—O8277.38 (11)Te13—O23—Ca33xx131.55 (17)
O72xiii—Ca13—O12xvi100.14 (13)Te13—O23—Ca31viii107.42 (14)
O43xv—Ca13—O12xvi84.47 (14)Ca33xx—O23—Ca31viii116.34 (13)
O73xv—Ca13—O12xvi172.25 (13)Te11xii—O31—Ca33xiii136.97 (18)
O82—Ca13—O12xvi108.53 (11)Te11xii—O31—Ca32xii102.90 (15)
O72xiii—Ca13—O82vi66.42 (10)Ca33xiii—O31—Ca32xii119.95 (15)
O43xv—Ca13—O82vi119.42 (11)O32B—O32A—Te12xii67.0 (6)
O73xv—Ca13—O82vi113.22 (12)O32B—O32A—Ca32xiii75.4 (6)
O82—Ca13—O82vi64.68 (13)Te12xii—O32A—Ca32xiii137.9 (4)
O12xvi—Ca13—O82vi74.27 (12)O32B—O32A—Ca32146.1 (7)
O72xiii—Ca13—O53xv110.04 (11)Te12xii—O32A—Ca32103.3 (2)
O43xv—Ca13—O53xv64.78 (11)Ca32xiii—O32A—Ca32118.7 (3)
O73xv—Ca13—O53xv76.07 (12)O32A—O32B—Te12xii77.6 (6)
O82—Ca13—O53xv125.50 (12)O32A—O32B—Ca32xiii75.5 (6)
O12xvi—Ca13—O53xv96.25 (13)Te12xii—O32B—Ca32xiii146.8 (6)
O82vi—Ca13—O53xv168.58 (12)O32A—O32B—Ca33xii143.5 (8)
O72xiii—Ca13—O22xiii70.62 (11)Te12xii—O32B—Ca33xii104.5 (5)
O43xv—Ca13—O22xiii108.63 (12)Ca32xiii—O32B—Ca33xii108.7 (4)
O73xv—Ca13—O22xiii115.74 (11)Te13—O33—Ca23141.88 (17)
O82—Ca13—O22xiii166.82 (11)Te13—O33—Ca22viii116.10 (14)
O12xvi—Ca13—O22xiii58.53 (11)Ca23—O33—Ca22viii98.77 (12)
O82vi—Ca13—O22xiii106.70 (12)Te21—O41—Ca11137.4 (2)
O53xv—Ca13—O22xiii62.29 (13)Te22—O42—Ca12133.30 (18)
O91xvii—Ca21—O51xvii96.09 (13)Te23—O43—Ca13x102.93 (15)
O91xvii—Ca21—O62viii95.86 (12)Te23—O43—Ca23xi97.09 (15)
O51xvii—Ca21—O62viii81.75 (14)Ca13x—O43—Ca23xi94.03 (14)
O91xvii—Ca21—O21ix75.21 (12)Te21—O51—Ca21xvii133.64 (19)
O51xvii—Ca21—O21ix104.66 (13)Te21—O51—Ca2199.30 (15)
O62viii—Ca21—O21ix169.37 (12)Ca21xvii—O51—Ca21109.58 (16)
O91xvii—Ca21—O1373.12 (11)Te22—O52—Ca23viii136.7 (2)
O51xvii—Ca21—O13167.44 (13)Te22—O52—Ca2292.93 (15)
O62viii—Ca21—O1392.77 (12)Ca23viii—O52—Ca2290.59 (15)
O21ix—Ca21—O1379.22 (11)Te23—O53—Ca22viii122.57 (18)
O91xvii—Ca21—O61148.95 (12)Te23—O53—Ca13x97.07 (15)
O51xvii—Ca21—O61112.50 (12)Ca22viii—O53—Ca13x116.49 (18)
O62viii—Ca21—O6177.36 (12)Te21—O61—Ca22viii137.84 (18)
O21ix—Ca21—O61107.23 (12)Te21—O61—Ca21102.03 (14)
O13—Ca21—O6176.95 (11)Ca22viii—O61—Ca2199.01 (13)
O91xvii—Ca21—O51143.46 (12)Te22—O62—Ca21viii137.11 (18)
O51xvii—Ca21—O5170.42 (16)Te22—O62—Ca22108.12 (15)
O62viii—Ca21—O51114.61 (12)Ca21viii—O62—Ca22103.18 (14)
O21ix—Ca21—O5175.81 (12)Te23—O63—Ca23136.16 (19)
O13—Ca21—O51122.09 (12)Te23—O63—Ca23xi106.15 (16)
O61—Ca21—O5162.49 (11)Ca23—O63—Ca23xi111.78 (17)
O61viii—Ca22—O53viii97.89 (15)Te31xii—O71—Ca31130.38 (16)
O61viii—Ca22—O22ix158.75 (14)Te31xii—O71—Ca11101.29 (13)
O53viii—Ca22—O22ix77.16 (17)Ca31—O71—Ca11115.00 (13)
O61viii—Ca22—O6280.26 (13)Te31xii—O71—Ca11xiv100.41 (13)
O53viii—Ca22—O62173.40 (13)Ca31—O71—Ca11xiv103.30 (12)
O22ix—Ca22—O62106.83 (17)Ca11—O71—Ca11xiv102.43 (12)
O61viii—Ca22—O11ix88.69 (12)Te32—O72—Ca32131.12 (17)
O53viii—Ca22—O11ix107.20 (12)Te32—O72—Ca13xiii99.13 (13)
O22ix—Ca22—O11ix73.47 (13)Ca32—O72—Ca13xiii112.54 (13)
O62—Ca22—O11ix79.16 (12)Te32—O72—Ca1293.96 (12)
O61viii—Ca22—O33viii74.36 (11)Ca32—O72—Ca12104.85 (12)
O53viii—Ca22—O33viii83.12 (12)Ca13xiii—O72—Ca12114.27 (13)
O22ix—Ca22—O33viii124.63 (13)Te33—O73—Ca33x142.76 (18)
O62—Ca22—O33viii90.28 (12)Te33—O73—Ca13x119.68 (16)
O11ix—Ca22—O33viii161.41 (11)Ca33x—O73—Ca13x97.26 (12)
O61viii—Ca22—O52128.13 (12)Te33—O73—Ca12ii87.65 (13)
O53viii—Ca22—O52115.62 (13)Ca33x—O73—Ca12ii94.05 (12)
O22ix—Ca22—O5271.33 (14)Ca13x—O73—Ca12ii95.04 (12)
O62—Ca22—O5261.86 (11)Te31—O81—Ca32142.54 (19)
O11ix—Ca22—O52114.95 (12)Te31—O81—Ca12100.87 (14)
O33viii—Ca22—O5271.96 (11)Ca32—O81—Ca12103.89 (12)
O52viii—Ca23—O3384.60 (13)Te31—O81—Ca11ii98.65 (13)
O52viii—Ca23—O63110.69 (16)Ca32—O81—Ca11ii102.56 (13)
O33—Ca23—O6375.38 (12)Ca12—O81—Ca11ii103.06 (13)
O52viii—Ca23—O92xvii92.60 (13)Te32i—O82—Ca33136.16 (17)
O33—Ca23—O92xvii88.79 (12)Te32i—O82—Ca13109.74 (14)
O63—Ca23—O92xvii149.98 (15)Ca33—O82—Ca1397.69 (11)
O52viii—Ca23—O12xix166.96 (15)Te32i—O82—Ca13vi96.43 (12)
O33—Ca23—O12xix101.63 (14)Ca33—O82—Ca13vi101.99 (12)
O63—Ca23—O12xix82.10 (15)Ca13—O82—Ca13vi115.31 (13)
O92xvii—Ca23—O12xix76.24 (12)Te33—O83—Ca12ii115.50 (15)
O52viii—Ca23—O63xi88.21 (15)Te33—O83—Ca11126.85 (17)
O33—Ca23—O63xi137.45 (12)Ca12ii—O83—Ca11114.36 (14)
O63—Ca23—O63xi68.22 (17)Te33—O83—Ca3195.52 (14)
O92xvii—Ca23—O63xi133.48 (12)Ca12ii—O83—Ca3191.35 (12)
O12xix—Ca23—O63xi94.58 (15)Ca11—O83—Ca31100.58 (13)
O52viii—Ca23—O43xi88.15 (14)Te31xii—O91—Ca21xvii143.38 (19)
O33—Ca23—O43xi157.45 (12)Te31xii—O91—Ca1191.91 (12)
O63—Ca23—O43xi127.07 (12)Ca21xvii—O91—Ca1199.11 (12)
O92xvii—Ca23—O43xi70.21 (11)Te31xii—O91—Ca12xii92.65 (13)
O12xix—Ca23—O43xi81.78 (13)Ca21xvii—O91—Ca12xii99.42 (12)
O63xi—Ca23—O43xi63.33 (11)Ca11—O91—Ca12xii141.95 (14)
O93ii—Ca31—O71158.85 (12)Te32xii—O92—Ca23xvii115.29 (16)
O93ii—Ca31—O2193.64 (12)Te32xii—O92—Ca12xii92.73 (12)
O71—Ca31—O2181.60 (12)Ca23xvii—O92—Ca12xii124.49 (14)
O93ii—Ca31—O9376.82 (13)Te32xii—O92—Ca33xvi132.23 (15)
O71—Ca31—O93109.87 (12)Ca23xvii—O92—Ca33xvi94.58 (11)
O21—Ca31—O93168.05 (12)Ca12xii—O92—Ca33xvi100.09 (12)
O93ii—Ca31—O13iii76.29 (11)Te33—O93—Ca31ii140.68 (17)
O71—Ca31—O13iii122.76 (11)Te33—O93—Ca31109.98 (15)
O21—Ca31—O13iii81.11 (11)Ca31ii—O93—Ca31103.18 (13)
Symmetry codes: (i) x, y+1, z; (ii) x, y, z; (iii) x, y, z1; (iv) x, y+1, z1; (v) x, y+2, z; (vi) x+1, y, z; (vii) x+1, y1, z1; (viii) x, y, z+1; (ix) x, y, z+1; (x) x1, y+1, z; (xi) x1, y+2, z+1; (xii) x, y1, z; (xiii) x+1, y1, z; (xiv) x, y1, z; (xv) x+1, y1, z; (xvi) x+1, y2, z; (xvii) x, y1, z+1; (xviii) x, y1, z+1; (xix) x1, y+3, z+1; (xx) x1, y+1, z+1; (xxi) x, y+1, z+1; (xxii) x, y2, z; (xxiii) x+1, y3, z1.
(bprime-CaTeO3-200) calcium(II) tellurium(IV) oxide - beta prime top
Crystal data top
CaO3TeZ = 18
Mr = 215.68F(000) = 1728
Triclinic, P1Dx = 4.366 Mg m3
a = 25.5990 (5) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.3871 (2) ÅCell parameters from 17367 reflections
c = 11.2384 (3) Åθ = 2.1–36.2°
α = 108.620 (1)°µ = 10.42 mm1
β = 112.398 (2)°T = 200 K
γ = 32.307 (2)°Fragment, colourless
V = 1476.60 (6) Å30.12 × 0.08 × 0.03 mm
Data collection top
Nonius Kappa-CCD
diffractometer
12498 independent reflections
Radiation source: fine-focus sealed tube9708 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.041
ω–scansθmax = 36.2°, θmin = 2.1°
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
h = 4140
Tmin = 0.368, Tmax = 0.745k = 1617
17367 measured reflectionsl = 1817
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.039 w = 1/[σ2(Fo2) + (0.0353P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.086(Δ/σ)max = 0.003
S = 1.01Δρmax = 2.96 e Å3
12498 reflectionsΔρmin = 2.40 e Å3
407 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00066 (4)
Crystal data top
CaO3Teγ = 32.307 (2)°
Mr = 215.68V = 1476.60 (6) Å3
Triclinic, P1Z = 18
a = 25.5990 (5) ÅMo Kα radiation
b = 10.3871 (2) ŵ = 10.42 mm1
c = 11.2384 (3) ÅT = 200 K
α = 108.620 (1)°0.12 × 0.08 × 0.03 mm
β = 112.398 (2)°
Data collection top
Nonius Kappa-CCD
diffractometer
12498 independent reflections
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
9708 reflections with I > 2σ(I)
Tmin = 0.368, Tmax = 0.745Rint = 0.041
17367 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.039407 parameters
wR(F2) = 0.0860 restraints
S = 1.01Δρmax = 2.96 e Å3
12498 reflectionsΔρmin = 2.40 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Te110.21366 (2)0.18711 (5)0.23828 (3)0.00770 (6)
Te120.54787 (2)0.18894 (5)0.27507 (3)0.00665 (6)
Te130.14168 (2)0.23824 (5)0.73139 (3)0.00636 (6)
Te210.02903 (2)0.27990 (6)0.48255 (3)0.00954 (6)
Te220.35367 (2)0.18971 (6)0.47748 (3)0.00988 (6)
Te230.30743 (2)0.70895 (5)0.44460 (3)0.00778 (6)
Te310.16591 (2)0.29312 (5)0.18864 (3)0.00707 (6)
Te320.48424 (2)0.71540 (5)0.16415 (3)0.00642 (6)
Te330.13538 (2)0.20468 (5)0.17876 (3)0.00705 (6)
Ca110.08191 (7)0.27243 (16)0.11981 (9)0.00873 (17)
Ca120.24491 (7)0.18945 (16)0.14145 (9)0.00906 (17)
Ca130.59105 (7)0.24742 (16)0.13900 (9)0.00785 (17)
Ca210.07686 (7)0.24963 (16)0.62739 (9)0.00844 (17)
Ca220.26468 (7)0.27132 (16)0.58561 (9)0.00801 (17)
Ca230.43729 (7)0.78212 (16)0.61323 (9)0.00790 (17)
Ca310.02681 (7)0.24072 (16)0.03523 (9)0.00858 (17)
Ca320.36616 (7)0.25500 (16)0.03372 (9)0.00715 (16)
Ca330.67459 (7)0.25628 (16)0.05540 (9)0.00716 (16)
O110.2300 (2)0.0248 (6)0.2307 (3)0.0109 (7)
O120.5409 (2)0.0468 (6)0.2255 (3)0.0094 (6)
O130.1204 (2)0.0438 (6)0.7920 (3)0.0086 (6)
O210.0854 (2)0.4648 (6)0.2026 (3)0.0095 (6)
O220.4353 (2)0.3993 (6)0.4083 (3)0.0106 (6)
O230.1783 (2)0.4402 (6)0.8753 (3)0.0102 (6)
O310.2932 (3)0.0980 (6)0.0744 (3)0.0126 (7)
O320.5001 (2)0.4094 (6)0.1385 (3)0.0106 (6)
O330.2671 (2)0.4350 (6)0.6244 (3)0.0104 (7)
O410.0006 (3)0.2719 (7)0.3051 (3)0.0155 (7)
O420.3695 (3)0.3273 (7)0.3165 (4)0.0273 (10)
O430.4006 (3)0.9474 (6)0.3194 (3)0.0127 (7)
O510.0606 (3)0.5053 (6)0.5151 (4)0.0159 (7)
O520.2448 (2)0.0606 (6)0.4904 (3)0.0123 (7)
O530.2995 (2)0.5147 (6)0.3283 (3)0.0117 (7)
O610.0973 (2)0.0267 (6)0.5168 (3)0.0138 (7)
O620.2876 (3)0.0867 (7)0.4327 (4)0.0202 (8)
O630.4070 (2)0.8891 (6)0.5259 (3)0.0095 (6)
O710.0572 (2)0.5185 (6)0.0543 (3)0.0088 (6)
O720.3851 (2)0.4856 (6)0.0283 (3)0.0090 (6)
O730.2538 (2)0.5060 (6)0.1029 (4)0.0152 (7)
O810.2400 (3)0.0290 (6)0.0761 (3)0.0117 (7)
O820.5455 (2)0.9699 (6)0.0498 (3)0.0092 (6)
O830.1402 (3)0.0394 (6)0.0625 (3)0.0155 (7)
O910.1143 (2)0.2486 (6)0.2145 (3)0.0110 (7)
O920.3948 (2)0.6556 (6)0.1835 (3)0.0098 (6)
O930.0454 (2)0.0921 (6)0.1095 (3)0.0115 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Te110.00766 (13)0.00766 (13)0.00741 (14)0.00606 (12)0.00282 (11)0.00049 (10)
Te120.00648 (12)0.00720 (12)0.00557 (13)0.00543 (11)0.00219 (10)0.00060 (10)
Te130.00626 (12)0.00627 (12)0.00554 (13)0.00490 (11)0.00190 (10)0.00025 (10)
Te210.00953 (13)0.01210 (13)0.00707 (14)0.00902 (12)0.00285 (11)0.00166 (11)
Te220.01008 (13)0.01199 (14)0.00788 (14)0.00929 (13)0.00213 (11)0.00085 (11)
Te230.00663 (12)0.00728 (12)0.00720 (14)0.00526 (11)0.00185 (10)0.00014 (10)
Te310.00738 (12)0.00760 (12)0.00668 (13)0.00611 (12)0.00222 (10)0.00016 (10)
Te320.00648 (12)0.00656 (12)0.00610 (13)0.00527 (11)0.00205 (10)0.00043 (10)
Te330.00658 (12)0.00682 (12)0.00595 (13)0.00516 (12)0.00161 (10)0.00000 (10)
Ca110.0101 (4)0.0088 (4)0.0093 (4)0.0079 (4)0.0047 (3)0.0020 (3)
Ca120.0077 (4)0.0085 (4)0.0099 (4)0.0064 (4)0.0024 (3)0.0000 (3)
Ca130.0074 (4)0.0077 (4)0.0074 (4)0.0059 (4)0.0027 (3)0.0004 (3)
Ca210.0084 (4)0.0074 (4)0.0074 (4)0.0059 (4)0.0033 (3)0.0007 (3)
Ca220.0087 (4)0.0071 (4)0.0073 (4)0.0063 (4)0.0016 (3)0.0005 (3)
Ca230.0077 (4)0.0091 (4)0.0055 (4)0.0067 (4)0.0019 (3)0.0005 (3)
Ca310.0099 (4)0.0083 (4)0.0072 (4)0.0076 (4)0.0010 (3)0.0003 (3)
Ca320.0068 (4)0.0063 (4)0.0066 (4)0.0050 (4)0.0026 (3)0.0008 (3)
Ca330.0063 (4)0.0068 (4)0.0071 (4)0.0050 (3)0.0021 (3)0.0001 (3)
O110.0137 (16)0.0120 (15)0.0098 (16)0.0109 (15)0.0038 (13)0.0004 (13)
O120.0104 (15)0.0096 (15)0.0095 (16)0.0081 (14)0.0032 (13)0.0003 (12)
O130.0079 (14)0.0094 (15)0.0095 (16)0.0072 (14)0.0000 (12)0.0024 (12)
O210.0050 (14)0.0063 (14)0.0108 (16)0.0031 (13)0.0046 (12)0.0008 (12)
O220.0087 (15)0.0087 (15)0.0084 (16)0.0066 (14)0.0003 (12)0.0009 (12)
O230.0083 (15)0.0093 (15)0.0090 (16)0.0067 (14)0.0018 (13)0.0004 (12)
O310.0145 (16)0.0137 (16)0.0097 (16)0.0124 (15)0.0008 (13)0.0008 (13)
O320.0096 (15)0.0099 (15)0.0107 (17)0.0078 (14)0.0067 (13)0.0054 (13)
O330.0051 (14)0.0090 (15)0.0073 (15)0.0039 (13)0.0019 (12)0.0003 (12)
O410.0196 (18)0.0204 (18)0.0053 (16)0.0162 (17)0.0024 (14)0.0009 (14)
O420.0126 (18)0.023 (2)0.015 (2)0.0110 (18)0.0065 (15)0.0123 (16)
O430.0166 (17)0.0107 (15)0.0057 (15)0.0105 (15)0.0005 (13)0.0033 (12)
O510.0168 (17)0.0118 (16)0.0163 (18)0.0107 (16)0.0048 (15)0.0012 (14)
O520.0073 (15)0.0114 (15)0.0169 (18)0.0069 (14)0.0001 (13)0.0062 (13)
O530.0117 (16)0.0097 (15)0.0105 (16)0.0083 (14)0.0024 (13)0.0001 (13)
O610.0088 (15)0.0098 (16)0.0144 (18)0.0060 (14)0.0059 (14)0.0028 (13)
O620.026 (2)0.028 (2)0.021 (2)0.0242 (19)0.0013 (17)0.0084 (17)
O630.0092 (15)0.0080 (14)0.0114 (16)0.0064 (14)0.0055 (13)0.0007 (12)
O710.0095 (15)0.0114 (15)0.0058 (15)0.0087 (14)0.0013 (12)0.0002 (12)
O720.0103 (15)0.0085 (14)0.0069 (15)0.0072 (14)0.0018 (12)0.0013 (12)
O730.0089 (15)0.0097 (15)0.0190 (19)0.0048 (14)0.0044 (14)0.0056 (14)
O810.0132 (16)0.0085 (15)0.0146 (17)0.0084 (14)0.0110 (14)0.0064 (13)
O820.0101 (15)0.0072 (14)0.0067 (15)0.0064 (14)0.0043 (12)0.0026 (12)
O830.0170 (17)0.0127 (16)0.0133 (18)0.0128 (16)0.0050 (14)0.0050 (14)
O910.0117 (15)0.0123 (15)0.0130 (17)0.0100 (14)0.0056 (13)0.0009 (13)
O920.0091 (15)0.0112 (15)0.0115 (16)0.0083 (14)0.0040 (13)0.0002 (13)
O930.0067 (14)0.0101 (15)0.0160 (18)0.0058 (14)0.0050 (13)0.0009 (13)
Geometric parameters (Å, º) top
Te11—O311.855 (3)Ca12—O922.658 (3)
Te11—O211.875 (3)Ca12—Te33i3.6787 (10)
Te11—O111.887 (3)Ca12—Ca21vii3.7202 (13)
Te11—Ca323.3483 (9)Ca13—O53xvii2.365 (3)
Te11—Ca11i3.3982 (10)Ca13—O73xvii2.423 (4)
Te11—Ca22ii3.7060 (10)Ca13—O82xv2.426 (3)
Te11—Ca33iii3.7893 (10)Ca13—O82xiv2.439 (3)
Te12—O221.865 (3)Ca13—O12iii2.452 (3)
Te12—O321.884 (3)Ca13—O43xvii2.456 (4)
Te12—O121.888 (3)Ca13—O72xv2.506 (3)
Te12—Ca32iii3.5453 (10)Ca13—Te32xv3.2992 (10)
Te12—Ca23iv3.6930 (10)Ca13—Te23xvii3.3100 (10)
Te12—Ca333.7192 (9)Ca13—Te32xiv3.4849 (9)
Te12—Ca23v3.7200 (10)Ca13—Ca333.5290 (13)
Te12—Ca22vi3.8325 (10)Ca13—Ca33iii3.5535 (13)
Te13—O331.861 (3)Ca21—O51x2.309 (4)
Te13—O231.887 (3)Ca21—O91vii2.311 (3)
Te13—O131.891 (3)Ca21—O52vii2.363 (3)
Te13—Ca31vii3.5676 (10)Ca21—O132.486 (3)
Te13—Ca22vii3.6233 (10)Ca21—O21xviii2.539 (3)
Te13—Ca213.6444 (10)Ca21—O612.544 (4)
Te13—Ca31viii3.6975 (10)Ca21—O512.544 (4)
Te13—Ca33ix3.7737 (10)Ca21—Ca22vii3.6946 (13)
Te21—O511.842 (3)Ca21—Ca12vii3.7202 (13)
Te21—O411.847 (3)Ca21—Ca31viii3.7351 (13)
Te21—O611.857 (3)Ca22—O53vii2.285 (3)
Te21—Ca213.4192 (10)Ca22—O61vii2.316 (4)
Te21—Ca21x3.7533 (10)Ca22—O522.321 (3)
Te22—O421.846 (4)Ca22—O22xviii2.334 (3)
Te22—O621.850 (4)Ca22—O11viii2.405 (4)
Te22—O521.859 (3)Ca22—O33vii2.416 (3)
Te22—Ca223.6627 (10)Ca22—Te23vii3.5868 (9)
Te22—Ca123.7408 (10)Ca22—Ca23vii3.6045 (13)
Te23—O631.858 (3)Ca22—Te13vii3.6233 (10)
Te23—O431.867 (3)Ca22—Ca21vii3.6946 (13)
Te23—O531.909 (3)Ca22—Te11viii3.7062 (10)
Te23—O62xi2.467 (4)Ca23—O332.306 (3)
Te23—Ca13xii3.3100 (10)Ca23—O632.352 (3)
Te23—Ca23xiii3.4108 (10)Ca23—O63xiii2.376 (3)
Te23—Ca22vii3.5869 (9)Ca23—O92vii2.395 (3)
Te31—O911.860 (3)Ca23—O22iv2.453 (3)
Te31—O811.882 (3)Ca23—O12ix2.480 (3)
Te31—O711.883 (3)Ca23—O43xiii2.649 (4)
Te31—Ca11xiv3.3622 (10)Ca23—Te23xiii3.4109 (10)
Te31—Ca11i3.3633 (10)Ca23—Te32vii3.6043 (10)
Te31—Ca123.3884 (10)Ca23—Ca22vii3.6045 (13)
Te31—Ca31xiv3.7766 (9)Ca23—Ca33ix3.6222 (13)
Te32—O821.859 (3)Ca23—Te12iv3.6930 (10)
Te32—O921.887 (3)Ca31—O71xvi2.365 (3)
Te32—O721.898 (3)Ca31—O93i2.382 (3)
Te32—Ca123.2507 (10)Ca31—O21xvi2.422 (3)
Te32—Ca13xv3.2991 (10)Ca31—O932.432 (4)
Te32—Ca13xvi3.4847 (9)Ca31—O13ii2.443 (3)
Te32—Ca23vii3.6041 (10)Ca31—O23vii2.459 (3)
Te32—Ca323.7664 (9)Ca31—O832.909 (4)
Te33—O731.846 (3)Ca31—Te13vii3.5677 (10)
Te33—O831.864 (4)Ca31—Te13ii3.6976 (10)
Te33—O931.874 (3)Ca31—Ca21ii3.7350 (13)
Te33—Ca313.5299 (10)Ca31—Ca31i3.7703 (18)
Te33—Ca13xii3.6740 (10)Ca32—O812.295 (3)
Te33—Ca12i3.6787 (10)Ca32—O722.304 (3)
Te33—Ca113.7416 (10)Ca32—O32xvi2.354 (3)
Ca11—O412.336 (4)Ca32—O32iii2.385 (3)
Ca11—O832.358 (4)Ca32—O312.446 (3)
Ca11—O71i2.404 (3)Ca32—O112.486 (3)
Ca11—O71xvi2.417 (3)Ca32—Te12iii3.5453 (10)
Ca11—O21i2.534 (3)Ca32—Ca32xv3.6033 (18)
Ca11—O11i2.610 (3)Ca32—Ca11i3.8120 (13)
Ca11—O81i2.662 (4)Ca33—O82xiv2.298 (3)
Ca11—O91xvi2.860 (3)Ca33—O73xvii2.300 (3)
Ca11—Te31xvi3.3623 (10)Ca33—O23v2.308 (3)
Ca11—Te31i3.3633 (10)Ca33—O31iii2.314 (3)
Ca11—Te11i3.3982 (10)Ca33—O122.434 (3)
Ca12—O422.322 (4)Ca33—O92xv2.454 (3)
Ca12—O83i2.325 (4)Ca33—Ca13iii3.5536 (13)
Ca12—O13vii2.439 (3)Ca33—Ca23v3.6222 (13)
Ca12—O812.493 (3)Ca33—Te13v3.7737 (10)
Ca12—O722.505 (3)Ca33—Te11iii3.7892 (10)
Ca12—O912.559 (3)
O31—Te11—O21101.10 (15)O71xvi—Ca31—O93108.78 (12)
O31—Te11—O1191.79 (15)O93i—Ca31—O9376.89 (13)
O21—Te11—O1195.11 (14)O21xvi—Ca31—O93172.26 (11)
O22—Te12—O3299.74 (14)O71xvi—Ca31—O13ii119.53 (12)
O22—Te12—O12104.20 (14)O93i—Ca31—O13ii74.44 (11)
O32—Te12—O1297.19 (14)O21xvi—Ca31—O13ii82.84 (11)
O33—Te13—O23100.83 (14)O93—Ca31—O13ii90.27 (11)
O33—Te13—O1396.73 (14)O71xvi—Ca31—O23vii84.78 (11)
O23—Te13—O1399.45 (14)O93i—Ca31—O23vii81.74 (12)
O51—Te21—O41103.59 (17)O21xvi—Ca31—O23vii105.73 (11)
O51—Te21—O6192.03 (16)O93—Ca31—O23vii79.26 (11)
O41—Te21—O61102.23 (16)O13ii—Ca31—O23vii155.64 (11)
O63—Te23—O4391.61 (15)O71xvi—Ca31—O8366.81 (10)
O63—Te23—O53102.89 (15)O93i—Ca31—O83127.24 (11)
O43—Te23—O5391.63 (15)O21xvi—Ca31—O83119.88 (11)
O63—Te23—O62xi91.41 (14)O93—Ca31—O8361.18 (10)
O43—Te23—O62xi86.53 (14)O13ii—Ca31—O8375.22 (10)
O53—Te23—O62xi165.63 (14)O23vii—Ca31—O83117.02 (11)
O91—Te31—O8190.99 (15)O81—Ca32—O7280.25 (12)
O91—Te31—O7194.31 (14)O81—Ca32—O32xvi170.20 (12)
O81—Te31—O7193.45 (15)O72—Ca32—O32xvi89.95 (12)
O82—Te32—O9296.32 (15)O81—Ca32—O32iii99.54 (12)
O82—Te32—O7292.17 (14)O72—Ca32—O32iii91.77 (12)
O92—Te32—O7289.57 (14)O32xvi—Ca32—O32iii81.03 (12)
O73—Te33—O8398.76 (16)O81—Ca32—O3180.58 (12)
O73—Te33—O9399.65 (15)O72—Ca32—O31160.41 (12)
O83—Te33—O9394.69 (16)O32xvi—Ca32—O31109.17 (12)
O41—Ca11—O8381.14 (12)O32iii—Ca32—O3195.34 (12)
O41—Ca11—O71i143.89 (13)O81—Ca32—O1185.78 (12)
O83—Ca11—O71i115.78 (12)O72—Ca32—O11108.47 (12)
O41—Ca11—O71xvi76.40 (12)O32xvi—Ca32—O1197.05 (12)
O83—Ca11—O71xvi75.95 (12)O32iii—Ca32—O11159.70 (12)
O71i—Ca11—O71xvi77.43 (12)O31—Ca32—O1166.02 (11)
O41—Ca11—O21i101.49 (12)O82xiv—Ca33—O73xvii80.62 (12)
O83—Ca11—O21i157.70 (12)O82xiv—Ca33—O23v169.64 (12)
O71i—Ca11—O21i75.03 (11)O73xvii—Ca33—O23v92.94 (12)
O71xvi—Ca11—O21i126.32 (11)O82xiv—Ca33—O31iii81.00 (12)
O41—Ca11—O11i89.53 (12)O73xvii—Ca33—O31iii95.26 (13)
O83—Ca11—O11i92.73 (12)O23v—Ca33—O31iii91.59 (12)
O71i—Ca11—O11i119.28 (11)O82xiv—Ca33—O1282.01 (11)
O71xvi—Ca11—O11i163.03 (12)O73xvii—Ca33—O12154.90 (13)
O21i—Ca11—O11i65.30 (10)O23v—Ca33—O12106.54 (12)
O41—Ca11—O81i148.77 (12)O31iii—Ca33—O1299.77 (12)
O83—Ca11—O81i72.07 (11)O82xiv—Ca33—O92xv87.60 (12)
O71i—Ca11—O81i65.28 (11)O73xvii—Ca33—O92xv86.68 (13)
O71xvi—Ca11—O81i111.15 (11)O23v—Ca33—O92xv100.20 (12)
O21i—Ca11—O81i97.62 (11)O31iii—Ca33—O92xv167.95 (12)
O11i—Ca11—O81i76.29 (10)O12—Ca33—O92xv74.60 (11)
O41—Ca11—O91xvi68.92 (12)Te11—O11—Ca22ii118.89 (15)
O83—Ca11—O91xvi132.51 (12)Te11—O11—Ca3299.01 (14)
O71i—Ca11—O91xvi76.97 (11)Ca22ii—O11—Ca32114.34 (13)
O71xvi—Ca11—O91xvi62.00 (10)Te11—O11—Ca11i96.82 (13)
O21i—Ca11—O91xvi67.36 (10)Ca22ii—O11—Ca11i125.79 (14)
O11i—Ca11—O91xvi121.89 (10)Ca32—O11—Ca11i96.81 (11)
O81i—Ca11—O91xvi142.01 (11)Te12—O12—Ca33118.21 (16)
O42—Ca12—O83i160.14 (15)Te12—O12—Ca13iii127.82 (16)
O42—Ca12—O13vii111.25 (13)Ca33—O12—Ca13iii93.34 (11)
O83i—Ca12—O13vii87.22 (12)Te12—O12—Ca23v116.11 (15)
O42—Ca12—O8186.05 (15)Ca33—O12—Ca23v94.97 (11)
O83i—Ca12—O8175.83 (12)Ca13iii—O12—Ca23v99.69 (12)
O13vii—Ca12—O81131.52 (11)Te13—O13—Ca12vii125.51 (15)
O42—Ca12—O7280.91 (12)Te13—O13—Ca31viii116.56 (15)
O83i—Ca12—O7285.91 (12)Ca12vii—O13—Ca31viii101.60 (12)
O13vii—Ca12—O72151.78 (12)Te13—O13—Ca21112.00 (14)
O81—Ca12—O7272.73 (11)Ca12vii—O13—Ca2198.09 (12)
O42—Ca12—O9192.19 (13)Ca31viii—O13—Ca2198.53 (11)
O83i—Ca12—O9187.12 (12)Te11—O21—Ca31xiv128.31 (17)
O13vii—Ca12—O9170.43 (11)Te11—O21—Ca11i99.77 (13)
O81—Ca12—O9163.76 (11)Ca31xiv—O21—Ca11i99.73 (12)
O72—Ca12—O91136.33 (11)Te11—O21—Ca21vi124.49 (16)
O42—Ca12—O9269.00 (13)Ca31xiv—O21—Ca21vi97.65 (11)
O83i—Ca12—O92117.31 (12)Ca11i—O21—Ca21vi101.06 (12)
O13vii—Ca12—O9297.49 (10)Te12—O22—Ca22vi131.48 (17)
O81—Ca12—O92130.73 (11)Te12—O22—Ca23iv116.95 (15)
O72—Ca12—O9262.11 (10)Ca22vi—O22—Ca23iv97.69 (12)
O91—Ca12—O92152.81 (11)Te13—O23—Ca33ix127.93 (17)
O53xvii—Ca13—O73xvii81.28 (12)Te13—O23—Ca31vii109.66 (14)
O53xvii—Ca13—O82xv158.81 (12)Ca33ix—O23—Ca31vii118.13 (14)
O73xvii—Ca13—O82xv114.44 (12)Te11—O31—Ca33iii130.41 (17)
O53xvii—Ca13—O82xiv133.80 (12)Te11—O31—Ca32101.35 (14)
O73xvii—Ca13—O82xiv75.45 (11)Ca33iii—O31—Ca32128.13 (15)
O82xv—Ca13—O82xiv66.44 (13)Te12—O32—Ca32xiv147.23 (18)
O53xvii—Ca13—O12iii85.11 (11)Te12—O32—Ca32iii111.75 (15)
O73xvii—Ca13—O12iii166.31 (12)Ca32xiv—O32—Ca32iii98.96 (12)
O82xv—Ca13—O12iii79.11 (11)Te13—O33—Ca23144.98 (18)
O82xiv—Ca13—O12iii113.67 (11)Te13—O33—Ca22vii115.17 (15)
O53xvii—Ca13—O43xvii68.31 (11)Ca23—O33—Ca22vii99.49 (12)
O73xvii—Ca13—O43xvii89.44 (13)Te21—O41—Ca11142.33 (19)
O82xv—Ca13—O43xvii123.28 (11)Te22—O42—Ca12127.31 (18)
O82xiv—Ca13—O43xvii72.08 (11)Te23—O43—Ca13xii99.04 (14)
O12iii—Ca13—O43xvii84.11 (12)Te23—O43—Ca23xiii96.59 (14)
O53xvii—Ca13—O72xv103.35 (11)Ca13xii—O43—Ca23xiii95.12 (12)
O73xvii—Ca13—O72xv83.34 (12)Te21—O51—Ca21x129.12 (18)
O82xv—Ca13—O72xv66.55 (11)Te21—O51—Ca21101.23 (15)
O82xiv—Ca13—O72xv112.71 (11)Ca21x—O51—Ca21106.89 (15)
O12iii—Ca13—O72xv101.37 (11)Te22—O52—Ca22121.98 (16)
O43xvii—Ca13—O72xv169.81 (11)Te22—O52—Ca21vii131.23 (16)
O51x—Ca21—O91vii96.73 (13)Ca22—O52—Ca21vii104.12 (13)
O51x—Ca21—O52vii82.98 (13)Te23—O53—Ca22vii117.30 (16)
O91vii—Ca21—O52vii92.58 (12)Te23—O53—Ca13xii100.97 (14)
O51x—Ca21—O13168.54 (12)Ca22vii—O53—Ca13xii132.89 (16)
O91vii—Ca21—O1373.79 (11)Te21—O61—Ca22vii141.48 (19)
O52vii—Ca21—O1390.91 (12)Te21—O61—Ca21100.78 (14)
O51x—Ca21—O21xviii104.74 (12)Ca22vii—O61—Ca2198.86 (13)
O91vii—Ca21—O21xviii76.36 (11)Te22—O62—Te23xi127.88 (19)
O52vii—Ca21—O21xviii167.05 (12)Te23—O63—Ca23131.95 (16)
O13—Ca21—O21xviii79.64 (11)Te23—O63—Ca23xiii106.68 (14)
O51x—Ca21—O61111.26 (12)Ca23—O63—Ca23xiii103.76 (13)
O91vii—Ca21—O61147.67 (12)Te31—O71—Ca31xiv125.09 (16)
O52vii—Ca21—O6175.78 (11)Te31—O71—Ca11i102.66 (14)
O13—Ca21—O6176.32 (11)Ca31xiv—O71—Ca11i105.23 (12)
O21xviii—Ca21—O61110.06 (11)Te31—O71—Ca11xiv102.14 (14)
O51x—Ca21—O5173.12 (15)Ca31xiv—O71—Ca11xiv116.29 (13)
O91vii—Ca21—O51144.56 (12)Ca11i—O71—Ca11xiv102.57 (12)
O52vii—Ca21—O51118.78 (12)Te32—O72—Ca32127.10 (17)
O13—Ca21—O51118.34 (12)Te32—O72—Ca1294.14 (13)
O21xviii—Ca21—O5173.83 (11)Ca32—O72—Ca12103.12 (12)
O61—Ca21—O5163.08 (11)Te32—O72—Ca13xv96.05 (13)
O53vii—Ca22—O61vii102.95 (13)Ca32—O72—Ca13xv116.99 (13)
O53vii—Ca22—O52173.98 (13)Ca12—O72—Ca13xv118.64 (14)
O61vii—Ca22—O5281.19 (12)Te33—O73—Ca33xii143.80 (18)
O53vii—Ca22—O22xviii88.10 (12)Te33—O73—Ca13xii118.16 (16)
O61vii—Ca22—O22xviii154.14 (13)Ca33xii—O73—Ca13xii96.67 (12)
O52—Ca22—O22xviii86.38 (12)Te31—O81—Ca32149.95 (19)
O53vii—Ca22—O11viii99.86 (12)Te31—O81—Ca12100.61 (14)
O61vii—Ca22—O11viii93.72 (12)Ca32—O81—Ca12103.78 (13)
O52—Ca22—O11viii84.10 (12)Te31—O81—Ca11i93.93 (13)
O22xviii—Ca22—O11viii107.51 (12)Ca32—O81—Ca11i100.29 (13)
O53vii—Ca22—O33vii89.41 (12)Ca12—O81—Ca11i96.80 (12)
O61vii—Ca22—O33vii75.61 (12)Te32—O82—Ca33xvi141.54 (18)
O52—Ca22—O33vii87.40 (12)Te32—O82—Ca13xv99.83 (13)
O22xviii—Ca22—O33vii81.29 (11)Ca33xvi—O82—Ca13xv97.53 (12)
O11viii—Ca22—O33vii167.28 (12)Te32—O82—Ca13xvi107.58 (14)
O33—Ca23—O6375.08 (12)Ca33xvi—O82—Ca13xvi96.28 (12)
O33—Ca23—O63xiii141.79 (12)Ca13xv—O82—Ca13xvi113.56 (13)
O63—Ca23—O63xiii76.24 (13)Te33—O83—Ca12i122.51 (16)
O33—Ca23—O92vii85.34 (12)Te33—O83—Ca11124.39 (17)
O63—Ca23—O92vii138.04 (12)Ca12i—O83—Ca11110.85 (15)
O63xiii—Ca23—O92vii132.67 (12)Te33—O83—Ca3192.78 (14)
O33—Ca23—O22iv81.07 (12)Ca12i—O83—Ca3191.89 (12)
O63—Ca23—O22iv90.54 (12)Ca11—O83—Ca31100.41 (12)
O63xiii—Ca23—O22iv74.47 (11)Te31—O91—Ca21vii142.33 (19)
O92vii—Ca23—O22iv123.03 (12)Te31—O91—Ca1298.93 (13)
O33—Ca23—O12ix103.10 (12)Ca21vii—O91—Ca1299.51 (12)
O63—Ca23—O12ix74.12 (11)Te31—O91—Ca11xiv88.21 (12)
O63xiii—Ca23—O12ix92.69 (11)Ca21vii—O91—Ca11xiv97.90 (11)
O92vii—Ca23—O12ix74.80 (11)Ca12—O91—Ca11xiv140.42 (14)
O22iv—Ca23—O12ix162.15 (12)Te32—O92—Ca23vii114.08 (15)
O33—Ca23—O43xiii152.62 (12)Te32—O92—Ca33xv134.81 (17)
O63—Ca23—O43xiii130.65 (11)Ca23vii—O92—Ca33xv96.63 (12)
O63xiii—Ca23—O43xiii63.95 (11)Te32—O92—Ca1289.66 (12)
O92vii—Ca23—O43xiii68.90 (11)Ca23vii—O92—Ca12119.10 (13)
O22iv—Ca23—O43xiii104.77 (11)Ca33xv—O92—Ca12103.96 (12)
O12ix—Ca23—O43xiii79.65 (11)Te33—O93—Ca31i140.06 (17)
O71xvi—Ca31—O93i164.13 (12)Te33—O93—Ca31109.46 (16)
O71xvi—Ca31—O21xvi77.87 (11)Ca31i—O93—Ca31103.11 (13)
O93i—Ca31—O21xvi97.76 (12)
Symmetry codes: (i) x, y, z; (ii) x, y, z1; (iii) x+1, y, z; (iv) x, y+1, z; (v) x+1, y1, z1; (vi) x, y+1, z1; (vii) x, y, z+1; (viii) x, y, z+1; (ix) x1, y+1, z+1; (x) x, y1, z+1; (xi) x, y+1, z+1; (xii) x1, y+1, z; (xiii) x1, y+2, z+1; (xiv) x, y+1, z; (xv) x+1, y1, z; (xvi) x, y1, z; (xvii) x+1, y1, z; (xviii) x, y1, z+1.
(bprime-CaTeO3-250) calcium(II) tellurium(IV) oxide - beta prime top
Crystal data top
CaO3TeZ = 18
Mr = 215.68F(000) = 1728
Triclinic, P1Dx = 4.358 Mg m3
a = 25.6149 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.3921 (2) ÅCell parameters from 25122 reflections
c = 11.2440 (2) Åθ = 2.1–36.2°
α = 108.608 (1)°µ = 10.40 mm1
β = 112.394 (2)°T = 250 K
γ = 32.313 (1)°Fragment, colourless
V = 1479.25 (5) Å30.12 × 0.08 × 0.03 mm
Data collection top
Nonius Kappa-CCD
diffractometer
13422 independent reflections
Radiation source: fine-focus sealed tube10123 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
ω–scansθmax = 36.2°, θmin = 2.1°
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
h = 4141
Tmin = 0.368, Tmax = 0.746k = 1717
25122 measured reflectionsl = 1818
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034 w = 1/[σ2(Fo2) + (0.0197P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.066(Δ/σ)max = 0.005
S = 1.01Δρmax = 2.06 e Å3
13422 reflectionsΔρmin = 2.23 e Å3
407 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00087 (3)
Crystal data top
CaO3Teγ = 32.313 (1)°
Mr = 215.68V = 1479.25 (5) Å3
Triclinic, P1Z = 18
a = 25.6149 (4) ÅMo Kα radiation
b = 10.3921 (2) ŵ = 10.40 mm1
c = 11.2440 (2) ÅT = 250 K
α = 108.608 (1)°0.12 × 0.08 × 0.03 mm
β = 112.394 (2)°
Data collection top
Nonius Kappa-CCD
diffractometer
13422 independent reflections
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
10123 reflections with I > 2σ(I)
Tmin = 0.368, Tmax = 0.746Rint = 0.047
25122 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.034407 parameters
wR(F2) = 0.0660 restraints
S = 1.01Δρmax = 2.06 e Å3
13422 reflectionsΔρmin = 2.23 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Te110.213549 (17)0.18718 (4)0.23816 (2)0.00955 (5)
Te120.547554 (17)0.18975 (4)0.27497 (2)0.00823 (5)
Te130.141696 (17)0.23835 (4)0.73149 (2)0.00786 (5)
Te210.028898 (18)0.27956 (4)0.48246 (2)0.01179 (5)
Te220.353524 (18)0.19004 (4)0.47736 (2)0.01221 (5)
Te230.307513 (17)0.70931 (4)0.44464 (2)0.00969 (5)
Te310.166095 (17)0.29255 (4)0.18868 (2)0.00891 (5)
Te320.484313 (17)0.71572 (4)0.16411 (2)0.00811 (5)
Te330.135498 (17)0.20477 (4)0.17834 (2)0.00875 (5)
Ca110.08161 (5)0.27293 (13)0.12004 (7)0.01070 (14)
Ca120.24491 (5)0.18978 (13)0.14148 (7)0.01094 (14)
Ca130.59101 (5)0.24736 (13)0.13903 (7)0.01002 (14)
Ca210.07701 (5)0.24965 (13)0.62740 (7)0.01054 (14)
Ca220.26444 (5)0.27104 (13)0.58564 (7)0.00989 (14)
Ca230.43690 (5)0.78116 (13)0.61322 (7)0.01025 (14)
Ca310.02698 (5)0.24109 (13)0.03518 (7)0.01056 (14)
Ca320.36621 (5)0.25524 (12)0.03349 (7)0.00917 (14)
Ca330.67455 (5)0.25599 (12)0.05513 (7)0.00899 (14)
O110.22964 (19)0.0252 (5)0.2316 (2)0.0128 (5)
O120.54083 (19)0.0475 (4)0.2250 (2)0.0111 (5)
O130.12029 (18)0.0435 (4)0.7918 (2)0.0109 (5)
O210.08590 (19)0.4643 (4)0.2020 (3)0.0127 (5)
O220.43498 (18)0.3999 (4)0.4078 (2)0.0114 (5)
O230.17825 (18)0.4392 (4)0.8748 (2)0.0121 (5)
O310.2936 (2)0.0969 (5)0.0743 (3)0.0151 (6)
O320.49962 (19)0.4104 (4)0.1385 (2)0.0132 (5)
O330.26642 (18)0.4331 (4)0.6245 (2)0.0133 (5)
O410.0004 (2)0.2705 (5)0.3059 (3)0.0196 (6)
O420.3688 (2)0.3272 (6)0.3166 (3)0.0315 (8)
O430.4004 (2)0.9473 (5)0.3194 (3)0.0156 (6)
O510.0606 (2)0.5054 (5)0.5151 (3)0.0185 (6)
O520.24478 (19)0.0610 (5)0.4906 (3)0.0157 (6)
O530.29943 (19)0.5153 (4)0.3288 (2)0.0120 (5)
O610.09756 (19)0.0266 (5)0.5169 (3)0.0163 (6)
O620.2873 (2)0.0859 (6)0.4317 (3)0.0263 (7)
O630.40718 (19)0.8892 (4)0.5252 (3)0.0133 (5)
O710.05750 (18)0.5180 (4)0.0542 (2)0.0100 (5)
O720.38503 (18)0.4860 (4)0.0284 (2)0.0105 (5)
O730.25417 (19)0.5049 (5)0.1020 (3)0.0176 (6)
O810.2399 (2)0.0286 (5)0.0773 (3)0.0159 (6)
O820.54539 (18)0.9705 (4)0.0499 (2)0.0108 (5)
O830.1402 (2)0.0403 (5)0.0628 (3)0.0179 (6)
O910.1138 (2)0.2489 (5)0.2142 (3)0.0141 (5)
O920.39494 (19)0.6565 (5)0.1837 (2)0.0115 (5)
O930.04583 (19)0.0926 (5)0.1091 (3)0.0130 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Te110.00915 (11)0.00917 (10)0.00973 (12)0.00733 (10)0.00256 (9)0.00001 (8)
Te120.00773 (10)0.00867 (10)0.00740 (11)0.00659 (9)0.00167 (8)0.00006 (8)
Te130.00721 (10)0.00735 (10)0.00777 (11)0.00578 (9)0.00151 (8)0.00023 (8)
Te210.01140 (11)0.01473 (11)0.00940 (12)0.01101 (11)0.00245 (9)0.00120 (9)
Te220.01200 (11)0.01438 (12)0.01022 (12)0.01118 (11)0.00161 (9)0.00040 (9)
Te230.00800 (10)0.00872 (10)0.00959 (12)0.00641 (10)0.00131 (8)0.00089 (8)
Te310.00887 (10)0.00898 (10)0.00891 (11)0.00728 (10)0.00185 (8)0.00053 (8)
Te320.00782 (10)0.00778 (10)0.00849 (11)0.00640 (9)0.00168 (8)0.00008 (8)
Te330.00753 (10)0.00781 (10)0.00839 (11)0.00590 (10)0.00134 (8)0.00052 (8)
Ca110.0122 (3)0.0114 (3)0.0112 (4)0.0101 (3)0.0042 (3)0.0017 (3)
Ca120.0085 (3)0.0101 (3)0.0120 (4)0.0073 (3)0.0016 (3)0.0011 (3)
Ca130.0094 (3)0.0102 (3)0.0096 (4)0.0078 (3)0.0022 (3)0.0003 (3)
Ca210.0101 (3)0.0094 (3)0.0099 (4)0.0075 (3)0.0031 (3)0.0002 (3)
Ca220.0105 (3)0.0086 (3)0.0091 (3)0.0077 (3)0.0013 (3)0.0008 (3)
Ca230.0094 (3)0.0109 (3)0.0081 (3)0.0080 (3)0.0015 (3)0.0006 (3)
Ca310.0114 (3)0.0097 (3)0.0092 (4)0.0088 (3)0.0004 (3)0.0018 (3)
Ca320.0090 (3)0.0079 (3)0.0094 (4)0.0066 (3)0.0026 (3)0.0002 (3)
Ca330.0083 (3)0.0085 (3)0.0100 (3)0.0068 (3)0.0025 (3)0.0002 (3)
O110.0162 (13)0.0155 (13)0.0104 (13)0.0141 (12)0.0028 (11)0.0017 (10)
O120.0111 (12)0.0102 (12)0.0121 (13)0.0086 (11)0.0030 (10)0.0006 (10)
O130.0111 (12)0.0103 (12)0.0129 (13)0.0092 (11)0.0010 (10)0.0013 (10)
O210.0112 (12)0.0103 (12)0.0132 (14)0.0078 (11)0.0046 (10)0.0003 (10)
O220.0080 (12)0.0105 (12)0.0110 (13)0.0071 (11)0.0001 (10)0.0014 (10)
O230.0103 (12)0.0098 (12)0.0111 (13)0.0076 (11)0.0046 (10)0.0038 (10)
O310.0169 (14)0.0165 (13)0.0139 (14)0.0149 (13)0.0032 (11)0.0040 (11)
O320.0145 (13)0.0106 (12)0.0104 (14)0.0097 (12)0.0063 (11)0.0042 (10)
O330.0071 (12)0.0111 (12)0.0118 (14)0.0060 (11)0.0007 (10)0.0008 (10)
O410.0223 (15)0.0266 (16)0.0072 (14)0.0200 (14)0.0024 (11)0.0001 (11)
O420.0165 (16)0.0268 (17)0.0194 (17)0.0148 (15)0.0038 (13)0.0100 (13)
O430.0172 (14)0.0131 (13)0.0121 (14)0.0119 (12)0.0001 (11)0.0035 (10)
O510.0206 (15)0.0120 (13)0.0183 (15)0.0120 (13)0.0072 (12)0.0004 (11)
O520.0116 (13)0.0156 (13)0.0208 (15)0.0110 (12)0.0017 (11)0.0043 (11)
O530.0146 (13)0.0106 (12)0.0115 (13)0.0104 (12)0.0042 (11)0.0010 (10)
O610.0104 (13)0.0128 (13)0.0166 (15)0.0077 (12)0.0051 (11)0.0010 (11)
O620.0349 (18)0.0365 (18)0.0268 (18)0.0333 (17)0.0047 (14)0.0106 (14)
O630.0108 (12)0.0104 (12)0.0167 (14)0.0078 (11)0.0051 (11)0.0001 (10)
O710.0088 (12)0.0090 (11)0.0101 (13)0.0070 (11)0.0002 (10)0.0022 (9)
O720.0106 (12)0.0082 (11)0.0097 (13)0.0073 (11)0.0021 (10)0.0003 (9)
O730.0092 (13)0.0097 (12)0.0214 (16)0.0043 (11)0.0033 (11)0.0067 (11)
O810.0154 (14)0.0129 (13)0.0201 (15)0.0110 (12)0.0106 (12)0.0049 (11)
O820.0094 (12)0.0081 (11)0.0095 (13)0.0060 (11)0.0043 (10)0.0014 (9)
O830.0226 (15)0.0152 (13)0.0165 (15)0.0166 (13)0.0015 (12)0.0027 (11)
O910.0163 (13)0.0164 (13)0.0144 (14)0.0140 (12)0.0052 (11)0.0007 (11)
O920.0148 (13)0.0163 (13)0.0115 (13)0.0141 (12)0.0019 (10)0.0017 (10)
O930.0101 (12)0.0141 (13)0.0177 (14)0.0098 (12)0.0049 (11)0.0005 (11)
Geometric parameters (Å, º) top
Te11—O311.858 (3)Ca12—O922.663 (3)
Te11—O211.871 (2)Ca12—Te33i3.6759 (8)
Te11—O111.895 (3)Ca12—Ca21vii3.7213 (10)
Te11—Ca323.3514 (7)Ca13—O53xvii2.368 (3)
Te11—Ca11i3.3991 (8)Ca13—O73xvii2.417 (3)
Te11—Ca22ii3.7087 (8)Ca13—O82xv2.427 (3)
Te11—Ca33iii3.7893 (8)Ca13—O82xiv2.431 (3)
Te12—O221.863 (2)Ca13—O12iii2.450 (3)
Te12—O321.885 (2)Ca13—O43xvii2.459 (3)
Te12—O121.888 (2)Ca13—O72xv2.505 (3)
Te12—Ca32iii3.5451 (8)Ca13—Te32xv3.3006 (8)
Te12—Ca23iv3.6962 (8)Ca13—Te23xvii3.3122 (8)
Te12—Ca333.7228 (7)Ca13—Te32xiv3.4848 (8)
Te12—Ca23v3.7262 (8)Ca13—Ca333.5304 (10)
Te12—Ca22vi3.8346 (8)Ca13—Ca33iii3.5553 (10)
Te13—O331.857 (2)Ca21—O51x2.307 (3)
Te13—O231.879 (2)Ca21—O91vii2.307 (3)
Te13—O131.891 (2)Ca21—O52vii2.364 (3)
Te13—Ca31vii3.5678 (8)Ca21—O132.487 (3)
Te13—Ca22vii3.6251 (8)Ca21—O612.544 (3)
Te13—Ca213.6498 (8)Ca21—O512.548 (3)
Te13—Ca31viii3.7004 (8)Ca21—O21xviii2.550 (3)
Te13—Ca33ix3.7783 (8)Ca21—Ca22vii3.6968 (10)
Te21—O411.839 (3)Ca21—Ca12vii3.7213 (10)
Te21—O511.846 (3)Ca21—Ca31viii3.7392 (11)
Te21—O611.862 (3)Ca22—O53vii2.287 (2)
Te21—Ca213.4253 (8)Ca22—O61vii2.311 (3)
Te21—Ca21x3.7540 (8)Ca22—O522.319 (3)
Te22—O421.845 (3)Ca22—O22xviii2.334 (3)
Te22—O621.849 (3)Ca22—O11viii2.396 (3)
Te22—O521.859 (3)Ca22—O33vii2.414 (3)
Te22—Ca223.6627 (8)Ca22—Te23vii3.5889 (8)
Te22—Ca123.7405 (8)Ca22—Ca23vii3.6049 (10)
Te23—O631.857 (2)Ca22—Te13vii3.6251 (8)
Te23—O431.866 (3)Ca22—Ca21vii3.6968 (10)
Te23—O531.904 (3)Ca22—Te11viii3.7087 (8)
Te23—O62xi2.480 (3)Ca23—O332.311 (3)
Te23—Ca13xii3.3122 (8)Ca23—O632.355 (3)
Te23—Ca23xiii3.4176 (8)Ca23—O63xiii2.377 (3)
Te23—Ca22vii3.5888 (8)Ca23—O92vii2.390 (3)
Te31—O911.865 (3)Ca23—O22iv2.456 (3)
Te31—O811.874 (3)Ca23—O12ix2.491 (3)
Te31—O711.885 (2)Ca23—O43xiii2.658 (3)
Te31—Ca11xiv3.3629 (8)Ca23—Te23xiii3.4177 (8)
Te31—Ca11i3.3682 (8)Ca23—Ca22vii3.6050 (10)
Te31—Ca123.3905 (8)Ca23—Te32vii3.6064 (8)
Te31—Ca31xiv3.7792 (7)Ca23—Ca33ix3.6262 (11)
Te32—O821.862 (2)Ca23—Te12iv3.6962 (8)
Te32—O921.893 (2)Ca31—O71xvi2.364 (3)
Te32—O721.897 (2)Ca31—O93i2.386 (3)
Te32—Ca123.2540 (8)Ca31—O21xvi2.419 (3)
Te32—Ca13xv3.3006 (8)Ca31—O932.433 (3)
Te32—Ca13xvi3.4847 (8)Ca31—O13ii2.446 (3)
Te32—Ca23vii3.6063 (8)Ca31—O23vii2.463 (3)
Te32—Ca323.7660 (7)Ca31—O832.912 (3)
Te33—O731.844 (3)Ca31—Te13vii3.5678 (8)
Te33—O831.854 (3)Ca31—Te13ii3.7005 (8)
Te33—O931.870 (2)Ca31—Ca21ii3.7393 (11)
Te33—Ca313.5317 (8)Ca31—Ca31i3.7738 (14)
Te33—Ca12i3.6759 (8)Ca32—O812.306 (3)
Te33—Ca13xii3.6765 (8)Ca32—O722.307 (3)
Te33—Ca113.7429 (8)Ca32—O32xvi2.352 (3)
Ca11—O412.343 (3)Ca32—O32iii2.389 (3)
Ca11—O832.367 (3)Ca32—O312.445 (3)
Ca11—O71i2.406 (3)Ca32—O112.498 (3)
Ca11—O71xvi2.421 (3)Ca32—Te12iii3.5452 (8)
Ca11—O21i2.536 (3)Ca32—Ca32xv3.6054 (14)
Ca11—O11i2.614 (3)Ca32—Ca11i3.8194 (10)
Ca11—O81i2.673 (3)Ca33—O82xiv2.301 (3)
Ca11—O91xvi2.854 (3)Ca33—O73xvii2.304 (3)
Ca11—Te31xvi3.3629 (8)Ca33—O23v2.314 (3)
Ca11—Te31i3.3682 (8)Ca33—O31iii2.314 (3)
Ca11—Te11i3.3990 (8)Ca33—O122.434 (3)
Ca12—O422.315 (3)Ca33—O92xv2.454 (3)
Ca12—O83i2.329 (3)Ca33—Ca13iii3.5553 (10)
Ca12—O13vii2.441 (3)Ca33—Ca23v3.6262 (11)
Ca12—O812.483 (3)Ca33—Te13v3.7784 (8)
Ca12—O722.506 (3)Ca33—Te11iii3.7894 (8)
Ca12—O912.562 (3)
O31—Te11—O21101.08 (12)O93i—Ca31—O9376.90 (10)
O31—Te11—O1192.06 (11)O21xvi—Ca31—O93172.24 (9)
O21—Te11—O1195.25 (11)O71xvi—Ca31—O13ii119.56 (9)
O22—Te12—O3299.63 (11)O93i—Ca31—O13ii74.57 (9)
O22—Te12—O12104.20 (11)O21xvi—Ca31—O13ii82.95 (9)
O32—Te12—O1297.10 (11)O93—Ca31—O13ii90.11 (9)
O33—Te13—O23101.05 (11)O71xvi—Ca31—O23vii84.90 (9)
O33—Te13—O1396.53 (11)O93i—Ca31—O23vii81.49 (9)
O23—Te13—O1399.43 (11)O21xvi—Ca31—O23vii105.79 (9)
O41—Te21—O51103.84 (13)O93—Ca31—O23vii79.26 (9)
O41—Te21—O61102.21 (12)O13ii—Ca31—O23vii155.48 (9)
O51—Te21—O6191.87 (12)O71xvi—Ca31—O8367.02 (8)
O63—Te23—O62xi91.60 (11)O93i—Ca31—O83127.11 (8)
O43—Te23—O62xi86.62 (11)O21xvi—Ca31—O83120.15 (9)
O53—Te23—O62xi165.64 (11)O93—Ca31—O8360.84 (8)
O91—Te31—O8190.68 (12)O13ii—Ca31—O8375.21 (8)
O91—Te31—O7194.21 (11)O23vii—Ca31—O83116.90 (9)
O81—Te31—O7193.66 (11)O81—Ca32—O7280.02 (9)
O82—Te32—O9296.02 (11)O81—Ca32—O32xvi170.07 (10)
O82—Te32—O7292.26 (11)O72—Ca32—O32xvi90.05 (9)
O92—Te32—O7289.55 (11)O81—Ca32—O32iii99.60 (10)
O73—Te33—O8398.32 (12)O72—Ca32—O32iii91.88 (9)
O73—Te33—O9399.96 (11)O32xvi—Ca32—O32iii80.99 (10)
O83—Te33—O9394.65 (12)O81—Ca32—O3180.91 (9)
O41—Ca11—O8380.92 (10)O72—Ca32—O31160.49 (10)
O41—Ca11—O71i144.34 (10)O32xvi—Ca32—O31108.96 (9)
O83—Ca11—O71i115.86 (9)O32iii—Ca32—O3195.32 (9)
O41—Ca11—O71xvi76.62 (9)O81—Ca32—O1186.02 (9)
O83—Ca11—O71xvi76.01 (9)O72—Ca32—O11108.23 (9)
O71i—Ca11—O71xvi77.57 (10)O32xvi—Ca32—O1196.82 (9)
O41—Ca11—O21i101.84 (10)O32iii—Ca32—O11159.81 (9)
O83—Ca11—O21i157.46 (10)O31—Ca32—O1166.24 (9)
O71i—Ca11—O21i74.83 (8)O82xiv—Ca33—O73xvii80.55 (9)
O71xvi—Ca11—O21i126.51 (9)O82xiv—Ca33—O23v169.94 (10)
O41—Ca11—O11i89.13 (9)O73xvii—Ca33—O23v92.92 (9)
O83—Ca11—O11i92.48 (9)O82xiv—Ca33—O31iii81.22 (10)
O71i—Ca11—O11i119.33 (9)O73xvii—Ca33—O31iii95.92 (10)
O71xvi—Ca11—O11i162.81 (9)O23v—Ca33—O31iii91.94 (10)
O21i—Ca11—O11i65.37 (8)O82xiv—Ca33—O1281.99 (9)
O41—Ca11—O81i148.45 (10)O73xvii—Ca33—O12154.55 (10)
O83—Ca11—O81i71.87 (9)O23v—Ca33—O12106.54 (9)
O71i—Ca11—O81i65.09 (8)O31iii—Ca33—O1299.56 (9)
O71xvi—Ca11—O81i110.80 (9)O82xiv—Ca33—O92xv87.41 (9)
O21i—Ca11—O81i97.59 (9)O73xvii—Ca33—O92xv86.33 (10)
O11i—Ca11—O81i76.66 (8)O23v—Ca33—O92xv99.87 (9)
O41—Ca11—O91xvi69.33 (9)O31iii—Ca33—O92xv167.87 (10)
O83—Ca11—O91xvi132.70 (9)O12—Ca33—O92xv74.50 (9)
O71i—Ca11—O91xvi77.00 (8)Te11—O11—Ca22ii119.14 (12)
O71xvi—Ca11—O91xvi62.13 (8)Te11—O11—Ca3298.51 (11)
O21i—Ca11—O91xvi67.47 (8)Ca22ii—O11—Ca32114.44 (10)
O11i—Ca11—O91xvi121.87 (8)Te11—O11—Ca11i96.53 (10)
O81i—Ca11—O91xvi141.88 (8)Ca22ii—O11—Ca11i126.12 (11)
O42—Ca12—O83i160.50 (12)Ca32—O11—Ca11i96.66 (9)
O42—Ca12—O13vii110.92 (11)Te12—O12—Ca33118.36 (12)
O83i—Ca12—O13vii87.22 (10)Te12—O12—Ca13iii127.89 (12)
O42—Ca12—O8186.19 (12)Ca33—O12—Ca13iii93.42 (9)
O83i—Ca12—O8176.09 (10)Te12—O12—Ca23v115.94 (12)
O13vii—Ca12—O81131.31 (9)Ca33—O12—Ca23v94.82 (9)
O42—Ca12—O7281.14 (10)Ca13iii—O12—Ca23v99.66 (9)
O83i—Ca12—O7285.88 (9)Te13—O13—Ca12vii125.36 (12)
O13vii—Ca12—O72151.85 (9)Te13—O13—Ca31viii116.53 (12)
O81—Ca12—O7272.96 (8)Ca12vii—O13—Ca31viii101.60 (9)
O42—Ca12—O9192.30 (10)Te13—O13—Ca21112.22 (12)
O83i—Ca12—O9187.11 (9)Ca12vii—O13—Ca2198.07 (9)
O13vii—Ca12—O9170.25 (8)Ca31viii—O13—Ca2198.56 (9)
O81—Ca12—O9163.61 (8)Te11—O21—Ca31xiv128.71 (13)
O72—Ca12—O91136.42 (9)Te11—O21—Ca11i99.85 (10)
O42—Ca12—O9268.91 (10)Ca31xiv—O21—Ca11i99.79 (9)
O83i—Ca12—O92117.21 (9)Te11—O21—Ca21vi124.31 (12)
O13vii—Ca12—O9297.54 (8)Ca31xiv—O21—Ca21vi97.58 (9)
O81—Ca12—O92130.86 (9)Ca11i—O21—Ca21vi100.61 (10)
O72—Ca12—O9262.11 (8)Te12—O22—Ca22vi131.71 (13)
O91—Ca12—O92152.86 (9)Te12—O22—Ca23iv117.01 (11)
O53xvii—Ca13—O73xvii81.31 (9)Ca22vi—O22—Ca23iv97.59 (9)
O53xvii—Ca13—O82xv159.18 (9)Te13—O23—Ca33ix128.32 (13)
O73xvii—Ca13—O82xv114.13 (9)Te13—O23—Ca31vii109.79 (11)
O53xvii—Ca13—O82xiv133.73 (9)Ca33ix—O23—Ca31vii117.79 (11)
O73xvii—Ca13—O82xiv75.74 (9)Te11—O31—Ca33iii130.20 (13)
O82xv—Ca13—O82xiv66.10 (10)Te11—O31—Ca32101.44 (11)
O53xvii—Ca13—O12iii85.19 (9)Ca33iii—O31—Ca32128.27 (11)
O73xvii—Ca13—O12iii166.47 (9)Te12—O32—Ca32xiv147.34 (15)
O82xv—Ca13—O12iii79.18 (8)Te12—O32—Ca32iii111.54 (12)
O82xiv—Ca13—O12iii113.66 (9)Ca32xiv—O32—Ca32iii99.01 (10)
O53xvii—Ca13—O43xvii68.15 (9)Te13—O33—Ca23144.72 (14)
O73xvii—Ca13—O43xvii89.76 (10)Te13—O33—Ca22vii115.56 (11)
O82xv—Ca13—O43xvii123.17 (9)Ca23—O33—Ca22vii99.43 (10)
O82xiv—Ca13—O43xvii72.10 (9)Te21—O41—Ca11142.20 (16)
O12iii—Ca13—O43xvii84.36 (9)Te22—O42—Ca12127.73 (15)
O53xvii—Ca13—O72xv103.59 (9)Te23—O43—Ca13xii99.02 (11)
O73xvii—Ca13—O72xv82.82 (9)Te23—O43—Ca23xiii96.54 (11)
O82xv—Ca13—O72xv66.64 (8)Ca13xii—O43—Ca23xiii95.00 (10)
O82xiv—Ca13—O72xv112.54 (9)Te21—O51—Ca21x129.02 (14)
O12iii—Ca13—O72xv101.34 (9)Te21—O51—Ca21101.23 (11)
O43xvii—Ca13—O72xv169.76 (9)Ca21x—O51—Ca21106.98 (11)
O51x—Ca21—O91vii97.02 (10)Te22—O52—Ca22122.10 (13)
O51x—Ca21—O52vii83.11 (10)Te22—O52—Ca21vii130.97 (13)
O91vii—Ca21—O52vii92.93 (9)Ca22—O52—Ca21vii104.24 (10)
O51x—Ca21—O13168.78 (10)Te23—O53—Ca22vii117.52 (12)
O91vii—Ca21—O1373.75 (9)Te23—O53—Ca13xii101.09 (10)
O52vii—Ca21—O1390.88 (9)Ca22vii—O53—Ca13xii132.63 (12)
O51x—Ca21—O61111.15 (10)Te21—O61—Ca22vii141.33 (14)
O91vii—Ca21—O61147.59 (9)Te21—O61—Ca21100.92 (11)
O52vii—Ca21—O6175.55 (9)Ca22vii—O61—Ca2199.07 (10)
O13—Ca21—O6176.21 (9)Te22—O62—Te23xi127.48 (15)
O51x—Ca21—O5173.02 (11)Te23—O63—Ca23131.91 (13)
O91vii—Ca21—O51144.45 (9)Te23—O63—Ca23xiii107.02 (12)
O52vii—Ca21—O51118.68 (9)Ca23—O63—Ca23xiii103.91 (10)
O13—Ca21—O51118.20 (9)Te31—O71—Ca31xiv125.24 (12)
O61—Ca21—O5163.09 (8)Te31—O71—Ca11i102.77 (10)
O51x—Ca21—O21xviii104.84 (9)Ca31xiv—O71—Ca11i105.27 (10)
O91vii—Ca21—O21xviii76.27 (9)Te31—O71—Ca11xiv101.97 (11)
O52vii—Ca21—O21xviii167.16 (9)Ca31xiv—O71—Ca11xiv116.26 (10)
O13—Ca21—O21xviii79.53 (8)Ca11i—O71—Ca11xiv102.43 (10)
O61—Ca21—O21xviii109.93 (9)Te32—O72—Ca32126.91 (13)
O51—Ca21—O21xviii73.75 (9)Te32—O72—Ca13xv96.14 (10)
O53vii—Ca22—O61vii103.14 (10)Ca32—O72—Ca13xv116.90 (10)
O53vii—Ca22—O52173.76 (10)Te32—O72—Ca1294.28 (10)
O61vii—Ca22—O5281.09 (10)Ca32—O72—Ca12103.08 (9)
O53vii—Ca22—O22xviii87.97 (9)Ca13xv—O72—Ca12118.78 (10)
O61vii—Ca22—O22xviii154.14 (10)Te33—O73—Ca33xii143.54 (14)
O52—Ca22—O22xviii86.34 (9)Te33—O73—Ca13xii118.65 (13)
O53vii—Ca22—O11viii100.03 (9)Ca33xii—O73—Ca13xii96.77 (10)
O61vii—Ca22—O11viii93.62 (9)Te31—O81—Ca32149.53 (15)
O52—Ca22—O11viii84.14 (9)Te31—O81—Ca12101.25 (11)
O22xviii—Ca22—O11viii107.52 (9)Ca32—O81—Ca12103.81 (10)
O53vii—Ca22—O33vii89.42 (9)Te31—O81—Ca11i93.93 (10)
O61vii—Ca22—O33vii75.45 (9)Ca32—O81—Ca11i99.92 (10)
O52—Ca22—O33vii87.21 (10)Ca12—O81—Ca11i96.95 (10)
O22xviii—Ca22—O33vii81.48 (9)Te32—O82—Ca33xvi141.03 (14)
O11viii—Ca22—O33vii167.03 (9)Te32—O82—Ca13xv99.79 (10)
O33—Ca23—O6375.35 (9)Ca33xvi—O82—Ca13xv97.50 (9)
O33—Ca23—O63xiii142.01 (10)Te32—O82—Ca13xvi107.79 (11)
O63—Ca23—O63xiii76.09 (10)Ca33xvi—O82—Ca13xvi96.47 (9)
O33—Ca23—O92vii85.45 (9)Ca13xv—O82—Ca13xvi113.89 (10)
O63—Ca23—O92vii138.17 (10)Te33—O83—Ca12i122.59 (13)
O63xiii—Ca23—O92vii132.36 (9)Te33—O83—Ca11124.49 (13)
O33—Ca23—O22iv81.03 (9)Ca12i—O83—Ca11110.69 (11)
O63—Ca23—O22iv90.30 (9)Te33—O83—Ca3192.94 (11)
O63xiii—Ca23—O22iv74.59 (9)Ca12i—O83—Ca3191.86 (9)
O92vii—Ca23—O22iv123.35 (9)Ca11—O83—Ca31100.16 (9)
O33—Ca23—O12ix103.31 (9)Te31—O91—Ca21vii142.00 (15)
O63—Ca23—O12ix74.26 (9)Te31—O91—Ca1298.72 (11)
O63xiii—Ca23—O12ix92.41 (9)Ca21vii—O91—Ca1299.54 (10)
O92vii—Ca23—O12ix74.60 (9)Te31—O91—Ca11xiv88.29 (9)
O22iv—Ca23—O12ix162.01 (9)Ca21vii—O91—Ca11xiv98.06 (9)
O33—Ca23—O43xiii152.60 (9)Ca12—O91—Ca11xiv140.66 (11)
O63—Ca23—O43xiii130.47 (9)Te32—O92—Ca23vii114.20 (12)
O63xiii—Ca23—O43xiii63.73 (8)Te32—O92—Ca33xv134.69 (13)
O92vii—Ca23—O43xiii68.84 (8)Ca23vii—O92—Ca33xv96.92 (9)
O22iv—Ca23—O43xiii104.78 (9)Te32—O92—Ca1289.51 (9)
O12ix—Ca23—O43xiii79.54 (9)Ca23vii—O92—Ca12118.91 (10)
O71xvi—Ca31—O93i163.99 (9)Ca33xv—O92—Ca12103.86 (9)
O71xvi—Ca31—O21xvi77.81 (9)Te33—O93—Ca31i140.08 (13)
O93i—Ca31—O21xvi97.80 (9)Te33—O93—Ca31109.64 (12)
O71xvi—Ca31—O93108.82 (9)Ca31i—O93—Ca31103.10 (10)
Symmetry codes: (i) x, y, z; (ii) x, y, z1; (iii) x+1, y, z; (iv) x, y+1, z; (v) x+1, y1, z1; (vi) x, y+1, z1; (vii) x, y, z+1; (viii) x, y, z+1; (ix) x1, y+1, z+1; (x) x, y1, z+1; (xi) x, y+1, z+1; (xii) x1, y+1, z; (xiii) x1, y+2, z+1; (xiv) x, y+1, z; (xv) x+1, y1, z; (xvi) x, y1, z; (xvii) x+1, y1, z; (xviii) x, y1, z+1.
(bprime-CaTeO3-275) calcium(II) tellurium(IV) oxide - beta prime top
Crystal data top
CaO3TeZ = 18
Mr = 215.68F(000) = 1728
Triclinic, P1Dx = 4.354 Mg m3
a = 25.6215 (5) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.3933 (2) ÅCell parameters from 25213 reflections
c = 11.2481 (2) Åθ = 2.1–36.2°
α = 108.604 (9)°µ = 10.39 mm1
β = 112.393 (13)°T = 275 K
γ = 32.319 (1)°Fragment, colourless
V = 1480.59 (5) Å30.12 × 0.08 × 0.03 mm
Data collection top
Nonius Kappa-CCD
diffractometer
13485 independent reflections
Radiation source: fine-focus sealed tube10052 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
ω–scansθmax = 36.2°, θmin = 2.1°
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
h = 4140
Tmin = 0.369, Tmax = 0.781k = 1717
25213 measured reflectionsl = 1818
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034 w = 1/[σ2(Fo2) + (0.021P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.068(Δ/σ)max = 0.004
S = 1.01Δρmax = 2.40 e Å3
13485 reflectionsΔρmin = 2.12 e Å3
407 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00085 (3)
Crystal data top
CaO3Teγ = 32.319 (1)°
Mr = 215.68V = 1480.59 (5) Å3
Triclinic, P1Z = 18
a = 25.6215 (5) ÅMo Kα radiation
b = 10.3933 (2) ŵ = 10.39 mm1
c = 11.2481 (2) ÅT = 275 K
α = 108.604 (9)°0.12 × 0.08 × 0.03 mm
β = 112.393 (13)°
Data collection top
Nonius Kappa-CCD
diffractometer
13485 independent reflections
Absorption correction: multi-scan
HKL-SCALEPACK (Otwinowsky & Minor, 2003)
10052 reflections with I > 2σ(I)
Tmin = 0.369, Tmax = 0.781Rint = 0.047
25213 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.034407 parameters
wR(F2) = 0.0680 restraints
S = 1.01Δρmax = 2.40 e Å3
13485 reflectionsΔρmin = 2.12 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Te110.213527 (18)0.18719 (4)0.23810 (2)0.01029 (5)
Te120.547381 (17)0.19010 (4)0.27497 (2)0.00894 (5)
Te130.141718 (17)0.23844 (4)0.73150 (2)0.00851 (5)
Te210.028790 (19)0.27924 (5)0.48238 (2)0.01276 (5)
Te220.353446 (19)0.19023 (5)0.47736 (2)0.01321 (5)
Te230.307515 (18)0.70945 (4)0.44468 (2)0.01047 (5)
Te310.166203 (18)0.29231 (4)0.18874 (2)0.00961 (5)
Te320.484374 (17)0.71586 (4)0.16415 (2)0.00881 (5)
Te330.135518 (18)0.20484 (4)0.17816 (2)0.00954 (5)
Ca110.08144 (6)0.27329 (13)0.12007 (7)0.01162 (15)
Ca120.24491 (6)0.19030 (13)0.14120 (8)0.01207 (15)
Ca130.59098 (5)0.24723 (13)0.13901 (7)0.01082 (14)
Ca210.07698 (6)0.24974 (13)0.62743 (7)0.01154 (15)
Ca220.26423 (6)0.27067 (13)0.58572 (7)0.01073 (14)
Ca230.43682 (6)0.78092 (13)0.61312 (7)0.01119 (14)
Ca310.02706 (6)0.24119 (13)0.03523 (7)0.01114 (14)
Ca320.36619 (5)0.25521 (13)0.03338 (7)0.00980 (14)
Ca330.67453 (5)0.25576 (13)0.05517 (7)0.00966 (14)
O110.2297 (2)0.0248 (5)0.2313 (3)0.0135 (5)
O120.54063 (19)0.0478 (5)0.2250 (3)0.0131 (5)
O130.12039 (19)0.0438 (4)0.7921 (2)0.0113 (5)
O210.08570 (19)0.4643 (4)0.2025 (3)0.0146 (6)
O220.43455 (19)0.4004 (4)0.4075 (2)0.0125 (5)
O230.17838 (19)0.4393 (5)0.8751 (3)0.0137 (6)
O310.2929 (2)0.0980 (5)0.0742 (3)0.0165 (6)
O320.49999 (19)0.4094 (4)0.1384 (2)0.0137 (6)
O330.26654 (19)0.4335 (5)0.6247 (3)0.0148 (6)
O410.0002 (2)0.2699 (5)0.3061 (3)0.0215 (7)
O420.3685 (2)0.3277 (6)0.3173 (3)0.0347 (9)
O430.4000 (2)0.9470 (5)0.3196 (3)0.0164 (6)
O510.0606 (2)0.5055 (5)0.5146 (3)0.0195 (6)
O520.2451 (2)0.0619 (5)0.4909 (3)0.0160 (6)
O530.29918 (19)0.5144 (5)0.3289 (3)0.0136 (6)
O610.0974 (2)0.0269 (5)0.5168 (3)0.0185 (6)
O620.2871 (2)0.0857 (6)0.4312 (3)0.0271 (7)
O630.40732 (19)0.8901 (4)0.5253 (3)0.0124 (5)
O710.05739 (18)0.5182 (4)0.0545 (2)0.0103 (5)
O720.38515 (19)0.4856 (4)0.0285 (2)0.0118 (5)
O730.2543 (2)0.5052 (5)0.1022 (3)0.0192 (6)
O810.2401 (2)0.0279 (5)0.0771 (3)0.0164 (6)
O820.54538 (18)0.9706 (4)0.0497 (2)0.0110 (5)
O830.1403 (2)0.0404 (5)0.0630 (3)0.0199 (6)
O910.1139 (2)0.2488 (5)0.2142 (3)0.0140 (6)
O920.3953 (2)0.6575 (5)0.1835 (3)0.0139 (6)
O930.04552 (19)0.0924 (5)0.1091 (3)0.0145 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Te110.00989 (11)0.00991 (11)0.01050 (12)0.00790 (10)0.00286 (9)0.00005 (9)
Te120.00835 (11)0.00953 (11)0.00814 (11)0.00724 (10)0.00169 (8)0.00014 (8)
Te130.00768 (10)0.00788 (10)0.00842 (11)0.00613 (10)0.00162 (8)0.00033 (8)
Te210.01231 (12)0.01573 (12)0.01024 (12)0.01180 (11)0.00279 (9)0.00150 (9)
Te220.01309 (12)0.01574 (12)0.01100 (12)0.01226 (11)0.00167 (9)0.00044 (9)
Te230.00848 (11)0.00941 (11)0.01061 (12)0.00686 (10)0.00145 (9)0.00096 (9)
Te310.00933 (11)0.00968 (11)0.00977 (12)0.00775 (10)0.00179 (9)0.00077 (8)
Te320.00840 (11)0.00843 (10)0.00936 (12)0.00690 (10)0.00184 (8)0.00014 (8)
Te330.00831 (11)0.00845 (10)0.00918 (12)0.00645 (10)0.00152 (9)0.00055 (8)
Ca110.0129 (4)0.0119 (3)0.0126 (4)0.0105 (3)0.0047 (3)0.0019 (3)
Ca120.0100 (3)0.0113 (3)0.0133 (4)0.0084 (3)0.0020 (3)0.0014 (3)
Ca130.0101 (3)0.0107 (3)0.0104 (4)0.0082 (3)0.0027 (3)0.0001 (3)
Ca210.0106 (3)0.0099 (3)0.0106 (4)0.0076 (3)0.0027 (3)0.0007 (3)
Ca220.0117 (3)0.0100 (3)0.0097 (4)0.0089 (3)0.0012 (3)0.0008 (3)
Ca230.0101 (3)0.0121 (3)0.0091 (4)0.0088 (3)0.0016 (3)0.0005 (3)
Ca310.0118 (3)0.0101 (3)0.0106 (4)0.0091 (3)0.0002 (3)0.0017 (3)
Ca320.0092 (3)0.0086 (3)0.0101 (4)0.0069 (3)0.0031 (3)0.0004 (3)
Ca330.0086 (3)0.0091 (3)0.0106 (4)0.0071 (3)0.0021 (3)0.0004 (3)
O110.0158 (14)0.0148 (13)0.0117 (14)0.0134 (13)0.0026 (11)0.0016 (10)
O120.0106 (13)0.0127 (13)0.0143 (14)0.0087 (12)0.0028 (11)0.0025 (10)
O130.0124 (13)0.0124 (12)0.0128 (14)0.0110 (12)0.0005 (10)0.0032 (10)
O210.0114 (13)0.0106 (13)0.0164 (15)0.0076 (12)0.0066 (11)0.0017 (11)
O220.0093 (12)0.0092 (12)0.0113 (13)0.0067 (11)0.0004 (10)0.0017 (10)
O230.0132 (13)0.0122 (13)0.0125 (14)0.0103 (12)0.0043 (11)0.0033 (10)
O310.0198 (15)0.0211 (15)0.0126 (14)0.0184 (14)0.0033 (11)0.0041 (11)
O320.0112 (13)0.0102 (12)0.0126 (14)0.0078 (12)0.0048 (11)0.0034 (10)
O330.0084 (12)0.0121 (13)0.0106 (14)0.0067 (12)0.0005 (10)0.0013 (10)
O410.0215 (16)0.0253 (16)0.0103 (15)0.0182 (15)0.0039 (12)0.0009 (12)
O420.0167 (16)0.0310 (19)0.0218 (18)0.0161 (16)0.0051 (14)0.0110 (14)
O430.0194 (15)0.0146 (13)0.0100 (14)0.0134 (13)0.0013 (11)0.0045 (11)
O510.0242 (16)0.0154 (14)0.0158 (15)0.0153 (14)0.0077 (12)0.0016 (11)
O520.0132 (13)0.0152 (13)0.0210 (16)0.0112 (12)0.0005 (11)0.0072 (11)
O530.0151 (13)0.0131 (13)0.0120 (14)0.0117 (12)0.0014 (11)0.0011 (10)
O610.0098 (13)0.0136 (14)0.0197 (16)0.0077 (12)0.0048 (11)0.0025 (11)
O620.0372 (19)0.0377 (19)0.0264 (18)0.0348 (18)0.0046 (15)0.0113 (15)
O630.0109 (13)0.0099 (12)0.0154 (14)0.0080 (12)0.0052 (11)0.0011 (10)
O710.0099 (12)0.0101 (12)0.0089 (13)0.0078 (11)0.0006 (10)0.0036 (10)
O720.0104 (12)0.0100 (12)0.0117 (13)0.0079 (11)0.0006 (10)0.0021 (10)
O730.0104 (13)0.0114 (13)0.0232 (17)0.0054 (12)0.0030 (12)0.0077 (12)
O810.0162 (14)0.0084 (12)0.0223 (16)0.0088 (12)0.0125 (12)0.0058 (11)
O820.0102 (12)0.0069 (11)0.0088 (13)0.0057 (11)0.0036 (10)0.0012 (9)
O830.0235 (16)0.0203 (15)0.0178 (16)0.0194 (14)0.0033 (12)0.0047 (12)
O910.0184 (14)0.0190 (14)0.0142 (14)0.0167 (13)0.0075 (11)0.0032 (11)
O920.0172 (14)0.0198 (14)0.0142 (14)0.0165 (13)0.0036 (11)0.0011 (11)
O930.0104 (13)0.0162 (13)0.0188 (15)0.0109 (12)0.0042 (11)0.0006 (11)
Geometric parameters (Å, º) top
Te11—O311.856 (3)Ca12—O922.666 (3)
Te11—O211.871 (3)Ca12—Te33i3.6716 (10)
Te11—O111.890 (3)Ca12—Ca21vii3.7258 (13)
Te11—Ca323.3525 (11)Ca13—O53xvii2.373 (3)
Te11—Ca11i3.4006 (8)Ca13—O73xvii2.415 (3)
Te11—Ca22ii3.7089 (9)Ca13—O82xv2.426 (3)
Te11—Ca33iii3.7897 (10)Ca13—O82xiv2.431 (3)
Te12—O221.864 (3)Ca13—O12iii2.448 (3)
Te12—O321.881 (3)Ca13—O43xvii2.464 (3)
Te12—O121.889 (3)Ca13—O72xv2.510 (3)
Te12—Ca32iii3.5460 (9)Ca13—Te32xv3.3021 (9)
Te12—Ca23iv3.6962 (10)Ca13—Te23xvii3.3141 (10)
Te12—Ca333.7226 (10)Ca13—Te32xiv3.4839 (8)
Te12—Ca23v3.7279 (8)Ca13—Ca333.5327 (11)
Te12—Ca22vi3.8365 (11)Ca13—Ca33iii3.5561 (11)
Te13—O331.857 (3)Ca21—O51x2.305 (3)
Te13—O231.881 (3)Ca21—O91vii2.308 (3)
Te13—O131.893 (2)Ca21—O52vii2.371 (3)
Te13—Ca31vii3.5687 (10)Ca21—O132.490 (3)
Te13—Ca22vii3.6261 (10)Ca21—O612.545 (3)
Te13—Ca213.6510 (8)Ca21—O21xviii2.545 (3)
Te13—Ca31viii3.7013 (11)Ca21—O512.553 (3)
Te13—Ca33ix3.7798 (11)Ca21—Ca22vii3.6975 (13)
Te21—O411.837 (3)Ca21—Ca12vii3.7257 (13)
Te21—O511.846 (3)Ca21—Ca31viii3.7402 (12)
Te21—O611.859 (3)Ca22—O53vii2.282 (3)
Te21—Ca213.4270 (8)Ca22—O61vii2.311 (3)
Te21—Ca21x3.7557 (9)Ca22—O522.318 (3)
Te22—O421.841 (3)Ca22—O22xviii2.331 (3)
Te22—O621.850 (3)Ca22—O11viii2.400 (3)
Te22—O521.854 (3)Ca22—O33vii2.419 (3)
Te22—Ca223.6623 (8)Ca22—Te23vii3.5901 (8)
Te22—Ca123.7444 (10)Ca22—Ca23vii3.6072 (13)
Te23—O631.858 (3)Ca22—Te13vii3.6261 (10)
Te23—O431.866 (3)Ca22—Ca21vii3.6975 (13)
Te23—O531.909 (3)Ca22—Te11viii3.7088 (9)
Te23—O62xi2.487 (3)Ca23—O332.309 (3)
Te23—Ca13xii3.3141 (10)Ca23—O632.360 (3)
Te23—Ca23xiii3.4201 (8)Ca23—O63xiii2.375 (3)
Te23—Ca22vii3.5902 (8)Ca23—O92vii2.392 (3)
Te31—O911.866 (3)Ca23—O22iv2.457 (3)
Te31—O811.879 (3)Ca23—O12ix2.493 (3)
Te31—O711.886 (2)Ca23—O43xiii2.668 (3)
Te31—Ca11xiv3.3634 (9)Ca23—Te23xiii3.4200 (8)
Te31—Ca11i3.3706 (9)Ca23—Ca22vii3.6073 (13)
Te31—Ca123.3949 (8)Ca23—Te32vii3.6080 (8)
Te31—Ca31xiv3.7816 (10)Ca23—Ca33ix3.6283 (12)
Te32—O821.864 (2)Ca23—Te12iv3.6961 (10)
Te32—O921.892 (3)Ca31—O71xvi2.367 (3)
Te32—O721.900 (3)Ca31—O93i2.379 (3)
Te32—Ca123.2551 (8)Ca31—O21xvi2.424 (3)
Te32—Ca13xv3.3021 (9)Ca31—O932.435 (3)
Te32—Ca13xvi3.4838 (8)Ca31—O13ii2.447 (3)
Te32—Ca23vii3.6080 (8)Ca31—O23vii2.463 (3)
Te32—Ca323.7664 (9)Ca31—O832.916 (3)
Te33—O731.844 (3)Ca31—Te13vii3.5687 (10)
Te33—O831.853 (3)Ca31—Te13ii3.7013 (11)
Te33—O931.876 (3)Ca31—Ca21ii3.7402 (12)
Te33—Ca313.5332 (11)Ca31—Ca31i3.7733 (15)
Te33—Ca12i3.6716 (10)Ca32—O812.301 (3)
Te33—Ca13xii3.6784 (8)Ca32—O722.301 (3)
Te33—Ca113.7446 (8)Ca32—O32xvi2.358 (3)
Ca11—O412.345 (3)Ca32—O32iii2.387 (3)
Ca11—O832.368 (3)Ca32—O312.446 (3)
Ca11—O71i2.407 (3)Ca32—O112.497 (3)
Ca11—O71xvi2.418 (3)Ca32—Te12iii3.5461 (9)
Ca11—O21i2.536 (3)Ca32—Ca32xv3.6078 (15)
Ca11—O11i2.617 (3)Ca32—Ca11i3.8230 (11)
Ca11—O81i2.677 (3)Ca33—O82xiv2.301 (3)
Ca11—O91xvi2.853 (3)Ca33—O73xvii2.307 (3)
Ca11—Te31xvi3.3634 (9)Ca33—O23v2.311 (3)
Ca11—Te31i3.3706 (9)Ca33—O31iii2.316 (3)
Ca11—Te11i3.4005 (8)Ca33—O122.435 (3)
Ca12—O422.317 (3)Ca33—O92xv2.454 (3)
Ca12—O83i2.329 (3)Ca33—Ca13iii3.5563 (11)
Ca12—O13vii2.438 (3)Ca33—Ca23v3.6284 (12)
Ca12—O812.487 (3)Ca33—Te13v3.7797 (11)
Ca12—O722.507 (3)Ca33—Te11iii3.7897 (10)
Ca12—O912.566 (3)
O31—Te11—O21101.01 (12)O71xvi—Ca31—O21xvi77.90 (9)
O31—Te11—O1191.91 (12)O93i—Ca31—O21xvi97.86 (10)
O21—Te11—O1195.22 (12)O71xvi—Ca31—O93108.81 (9)
O22—Te12—O3299.78 (11)O93i—Ca31—O9376.76 (10)
O22—Te12—O12103.99 (11)O21xvi—Ca31—O93172.15 (9)
O32—Te12—O1297.01 (12)O71xvi—Ca31—O13ii119.47 (9)
O33—Te13—O23100.92 (11)O93i—Ca31—O13ii74.54 (9)
O33—Te13—O1396.53 (12)O21xvi—Ca31—O13ii82.92 (9)
O23—Te13—O1399.20 (11)O93—Ca31—O13ii90.08 (9)
O41—Te21—O51103.74 (13)O71xvi—Ca31—O23vii84.99 (9)
O41—Te21—O61102.20 (13)O93i—Ca31—O23vii81.51 (9)
O51—Te21—O6191.92 (13)O21xvi—Ca31—O23vii105.89 (9)
O42—Te22—O6298.63 (15)O93—Ca31—O23vii79.20 (9)
O42—Te22—O5299.34 (14)O13ii—Ca31—O23vii155.46 (9)
O62—Te22—O5299.17 (13)O71xvi—Ca31—O8366.92 (8)
O63—Te23—O4391.67 (12)O93i—Ca31—O83127.03 (9)
O63—Te23—O53102.86 (11)O21xvi—Ca31—O83120.08 (9)
O43—Te23—O5391.91 (11)O93—Ca31—O8360.94 (8)
O63—Te23—O62xi91.47 (11)O13ii—Ca31—O8375.13 (8)
O43—Te23—O62xi86.54 (11)O23vii—Ca31—O83116.94 (9)
O53—Te23—O62xi165.63 (11)O81—Ca32—O7280.04 (9)
O63—Te23—Ca13xii101.63 (8)O81—Ca32—O32xvi169.99 (10)
O91—Te31—O8190.74 (12)O72—Ca32—O32xvi89.95 (9)
O91—Te31—O7194.09 (11)O81—Ca32—O32iii99.56 (10)
O81—Te31—O7193.73 (12)O72—Ca32—O32iii91.92 (10)
O82—Te32—O9295.88 (12)O32xvi—Ca32—O32iii81.02 (10)
O82—Te32—O7292.27 (11)O81—Ca32—O3180.73 (10)
O92—Te32—O7289.74 (11)O72—Ca32—O31160.33 (10)
O73—Te33—O8398.42 (13)O32xvi—Ca32—O31109.22 (10)
O73—Te33—O93100.16 (12)O32iii—Ca32—O3195.33 (9)
O83—Te33—O9394.83 (13)O81—Ca32—O1186.02 (10)
O41—Ca11—O8380.86 (10)O72—Ca32—O11108.41 (9)
O41—Ca11—O71i144.50 (10)O32xvi—Ca32—O1196.89 (9)
O83—Ca11—O71i115.83 (9)O32iii—Ca32—O11159.59 (10)
O41—Ca11—O71xvi76.71 (10)O31—Ca32—O1166.02 (9)
O83—Ca11—O71xvi76.07 (9)O81—Ca32—Te1187.16 (7)
O71i—Ca11—O71xvi77.56 (10)O82xiv—Ca33—O73xvii80.45 (9)
O41—Ca11—O21i101.72 (10)O82xiv—Ca33—O23v169.95 (10)
O83—Ca11—O21i157.33 (10)O73xvii—Ca33—O23v92.88 (10)
O71i—Ca11—O21i75.03 (9)O82xiv—Ca33—O31iii81.51 (10)
O71xvi—Ca11—O21i126.56 (9)O73xvii—Ca33—O31iii95.90 (10)
O41—Ca11—O11i89.14 (10)O23v—Ca33—O31iii91.78 (10)
O83—Ca11—O11i92.46 (10)O82xiv—Ca33—O1281.92 (9)
O71i—Ca11—O11i119.23 (9)O73xvii—Ca33—O12154.38 (10)
O71xvi—Ca11—O11i162.92 (9)O23v—Ca33—O12106.72 (9)
O21i—Ca11—O11i65.23 (8)O31iii—Ca33—O1299.72 (10)
O41—Ca11—O81i148.25 (10)O82xiv—Ca33—O92xv87.22 (9)
O83—Ca11—O81i71.83 (9)O73xvii—Ca33—O92xv86.31 (10)
O71i—Ca11—O81i65.16 (8)O23v—Ca33—O92xv99.93 (9)
O71xvi—Ca11—O81i110.92 (9)O31iii—Ca33—O92xv167.97 (10)
O21i—Ca11—O81i97.65 (9)O12—Ca33—O92xv74.38 (9)
O11i—Ca11—O81i76.44 (8)Te11—O11—Ca22ii119.18 (12)
O41—Ca11—O91xvi69.45 (9)Te11—O11—Ca3298.72 (11)
O83—Ca11—O91xvi132.77 (9)Ca22ii—O11—Ca32114.42 (10)
O71i—Ca11—O91xvi77.04 (8)Te11—O11—Ca11i96.62 (10)
O71xvi—Ca11—O91xvi62.14 (8)Ca22ii—O11—Ca11i125.85 (11)
O21i—Ca11—O91xvi67.46 (8)Ca32—O11—Ca11i96.72 (9)
O11i—Ca11—O91xvi121.89 (8)Te12—O12—Ca33118.26 (13)
O81i—Ca11—O91xvi141.98 (8)Te12—O12—Ca13iii127.94 (12)
O42—Ca12—O83i160.80 (12)Ca33—O12—Ca13iii93.47 (9)
O42—Ca12—O13vii110.53 (11)Te12—O12—Ca23v115.87 (12)
O83i—Ca12—O13vii87.28 (10)Ca33—O12—Ca23v94.81 (9)
O42—Ca12—O8186.40 (12)Ca13iii—O12—Ca23v99.75 (10)
O83i—Ca12—O8176.08 (10)Te13—O13—Ca12vii125.35 (12)
O13vii—Ca12—O81131.32 (9)Te13—O13—Ca31viii116.49 (12)
O42—Ca12—O7281.31 (10)Ca12vii—O13—Ca31viii101.72 (9)
O83i—Ca12—O7285.96 (10)Te13—O13—Ca21112.08 (12)
O13vii—Ca12—O72152.18 (9)Ca12vii—O13—Ca2198.20 (9)
O81—Ca12—O7272.69 (8)Ca31viii—O13—Ca2198.50 (9)
O42—Ca12—O9192.16 (10)Te11—O21—Ca31xiv128.40 (14)
O83i—Ca12—O9187.11 (10)Te11—O21—Ca11i99.90 (11)
O13vii—Ca12—O9170.23 (9)Ca31xiv—O21—Ca11i99.69 (10)
O81—Ca12—O9163.62 (8)Te11—O21—Ca21vi124.55 (13)
O72—Ca12—O91136.16 (9)Ca31xiv—O21—Ca21vi97.61 (9)
O42—Ca12—O9268.77 (11)Ca11i—O21—Ca21vi100.71 (10)
O83i—Ca12—O92117.33 (10)Te12—O22—Ca22vi131.96 (13)
O13vii—Ca12—O9297.69 (8)Te12—O22—Ca23iv116.95 (12)
O81—Ca12—O92130.68 (9)Ca22vi—O22—Ca23iv97.73 (10)
O72—Ca12—O9262.19 (8)Te13—O23—Ca33ix128.44 (13)
O91—Ca12—O92152.83 (9)Te13—O23—Ca31vii109.72 (11)
O53xvii—Ca13—O73xvii81.23 (9)Ca33ix—O23—Ca31vii117.86 (11)
O53xvii—Ca13—O82xv159.11 (10)Te11—O31—Ca33iii130.24 (13)
O73xvii—Ca13—O82xv114.22 (9)Te11—O31—Ca32101.53 (11)
O53xvii—Ca13—O82xiv133.84 (9)Ca33iii—O31—Ca32128.09 (12)
O73xvii—Ca13—O82xiv75.76 (9)Te12—O32—Ca32xiv147.19 (14)
O82xv—Ca13—O82xiv66.09 (11)Te12—O32—Ca32iii111.82 (12)
O53xvii—Ca13—O12iii85.19 (9)Ca32xiv—O32—Ca32iii98.98 (10)
O73xvii—Ca13—O12iii166.39 (9)Te13—O33—Ca23144.92 (14)
O82xv—Ca13—O12iii79.17 (9)Te13—O33—Ca22vii115.35 (12)
O82xiv—Ca13—O12iii113.72 (9)Ca23—O33—Ca22vii99.43 (10)
O53xvii—Ca13—O43xvii68.23 (9)Te21—O41—Ca11142.25 (16)
O73xvii—Ca13—O43xvii89.56 (10)Te22—O42—Ca12128.09 (15)
O82xv—Ca13—O43xvii123.24 (9)Te23—O43—Ca13xii98.96 (11)
O82xiv—Ca13—O43xvii72.10 (9)Te23—O43—Ca23xiii96.34 (11)
O12iii—Ca13—O43xvii84.52 (10)Ca13xii—O43—Ca23xiii94.75 (10)
O53xvii—Ca13—O72xv103.43 (9)Te21—O51—Ca21x129.25 (14)
O73xvii—Ca13—O72xv82.93 (10)Te21—O51—Ca21101.13 (11)
O82xv—Ca13—O72xv66.67 (8)Ca21x—O51—Ca21106.94 (12)
O82xiv—Ca13—O72xv112.57 (9)Te22—O52—Ca22122.37 (13)
O12iii—Ca13—O72xv101.24 (9)Te22—O52—Ca21vii130.82 (13)
O43xvii—Ca13—O72xv169.65 (9)Ca22—O52—Ca21vii104.10 (11)
O51x—Ca21—O91vii96.94 (10)Te23—O53—Ca22vii117.59 (12)
O51x—Ca21—O52vii83.15 (10)Te23—O53—Ca13xii100.86 (11)
O91vii—Ca21—O52vii92.94 (10)Ca22vii—O53—Ca13xii132.73 (12)
O51x—Ca21—O13168.64 (10)Te21—O61—Ca22vii141.30 (15)
O91vii—Ca21—O1373.67 (9)Te21—O61—Ca21101.02 (11)
O52vii—Ca21—O1390.85 (9)Ca22vii—O61—Ca2199.06 (11)
O51x—Ca21—O61111.22 (10)Te22—O62—Te23xi127.26 (15)
O91vii—Ca21—O61147.60 (10)Te23—O63—Ca23131.61 (12)
O52vii—Ca21—O6175.52 (9)Te23—O63—Ca23xiii107.15 (12)
O13—Ca21—O6176.30 (9)Ca23—O63—Ca23xiii103.84 (10)
O51x—Ca21—O21xviii104.73 (10)Te31—O71—Ca31xiv125.15 (13)
O91vii—Ca21—O21xviii76.31 (9)Te31—O71—Ca11i102.78 (11)
O52vii—Ca21—O21xviii167.23 (9)Ca31xiv—O71—Ca11i105.13 (10)
O13—Ca21—O21xviii79.62 (9)Te31—O71—Ca11xiv102.09 (11)
O61—Ca21—O21xviii109.94 (9)Ca31xiv—O71—Ca11xiv116.36 (10)
O51x—Ca21—O5173.06 (12)Ca11i—O71—Ca11xiv102.43 (10)
O91vii—Ca21—O51144.56 (10)Te32—O72—Ca32127.15 (13)
O52vii—Ca21—O51118.57 (10)Te32—O72—Ca1294.22 (10)
O13—Ca21—O51118.29 (9)Ca32—O72—Ca12103.25 (10)
O61—Ca21—O5163.01 (9)Te32—O72—Ca13xv95.97 (10)
O21xviii—Ca21—O5173.79 (9)Ca32—O72—Ca13xv116.98 (11)
O53vii—Ca22—O61vii103.18 (10)Ca12—O72—Ca13xv118.44 (11)
O53vii—Ca22—O52173.61 (10)Te33—O73—Ca33xii143.28 (15)
O61vii—Ca22—O5281.25 (10)Te33—O73—Ca13xii118.85 (13)
O53vii—Ca22—O22xviii87.86 (9)Ca33xii—O73—Ca13xii96.81 (10)
O61vii—Ca22—O22xviii154.19 (10)Te31—O81—Ca32149.57 (15)
O52—Ca22—O22xviii86.26 (10)Te31—O81—Ca12101.17 (11)
O53vii—Ca22—O11viii100.08 (10)Ca32—O81—Ca12103.88 (10)
O61vii—Ca22—O11viii93.72 (10)Te31—O81—Ca11i93.79 (10)
O52—Ca22—O11viii84.09 (10)Ca32—O81—Ca11i100.05 (10)
O22xviii—Ca22—O11viii107.42 (10)Ca12—O81—Ca11i96.85 (10)
O53vii—Ca22—O33vii89.47 (10)Te32—O82—Ca33xvi140.96 (14)
O61vii—Ca22—O33vii75.55 (10)Te32—O82—Ca13xv99.84 (10)
O52—Ca22—O33vii87.18 (10)Ca33xvi—O82—Ca13xv97.56 (9)
O22xviii—Ca22—O33vii81.38 (9)Te32—O82—Ca13xvi107.67 (11)
O11viii—Ca22—O33vii167.11 (9)Ca33xvi—O82—Ca13xvi96.55 (9)
O33—Ca23—O6375.45 (9)Ca13xv—O82—Ca13xvi113.91 (11)
O33—Ca23—O63xiii142.13 (10)Te33—O83—Ca12i122.43 (13)
O63—Ca23—O63xiii76.16 (10)Te33—O83—Ca11124.61 (14)
O33—Ca23—O92vii85.54 (10)Ca12i—O83—Ca11110.78 (12)
O63—Ca23—O92vii138.09 (10)Te33—O83—Ca3192.90 (11)
O63xiii—Ca23—O92vii132.16 (10)Ca12i—O83—Ca3191.80 (10)
O33—Ca23—O22iv81.01 (10)Ca11—O83—Ca31100.09 (10)
O63—Ca23—O22iv90.25 (9)Te31—O91—Ca21vii141.98 (14)
O63xiii—Ca23—O22iv74.56 (9)Te31—O91—Ca1298.76 (11)
O92vii—Ca23—O22iv123.62 (9)Ca21vii—O91—Ca1299.57 (10)
O33—Ca23—O12ix103.30 (10)Te31—O91—Ca11xiv88.32 (10)
O63—Ca23—O12ix74.20 (9)Ca21vii—O91—Ca11xiv98.02 (9)
O63xiii—Ca23—O12ix92.46 (9)Ca12—O91—Ca11xiv140.60 (11)
O92vii—Ca23—O12ix74.43 (9)Te32—O92—Ca23vii114.24 (13)
O22iv—Ca23—O12ix161.92 (9)Te32—O92—Ca33xv134.93 (13)
O33—Ca23—O43xiii152.55 (9)Ca23vii—O92—Ca33xv96.95 (9)
O63—Ca23—O43xiii130.39 (9)Te32—O92—Ca1289.47 (10)
O63xiii—Ca23—O43xiii63.65 (9)Ca23vii—O92—Ca12118.69 (11)
O92vii—Ca23—O43xiii68.73 (9)Ca33xv—O92—Ca12103.68 (10)
O22iv—Ca23—O43xiii104.88 (9)Te33—O93—Ca31i140.02 (14)
O12ix—Ca23—O43xiii79.52 (9)Te33—O93—Ca31109.43 (12)
O71xvi—Ca31—O93i164.16 (9)Ca31i—O93—Ca31103.24 (10)
Symmetry codes: (i) x, y, z; (ii) x, y, z1; (iii) x+1, y, z; (iv) x, y+1, z; (v) x+1, y1, z1; (vi) x, y+1, z1; (vii) x, y, z+1; (viii) x, y, z+1; (ix) x1, y+1, z+1; (x) x, y1, z+1; (xi) x, y+1, z+1; (xii) x1, y+1, z; (xiii) x1, y+2, z+1; (xiv) x, y+1, z; (xv) x+1, y1, z; (xvi) x, y1, z; (xvii) x+1, y1, z; (xviii) x, y1, z+1.
(g-CaTeO3) calcium(II) tellurium(IV) oxide - gamma top
Crystal data top
CaO3TeF(000) = 1152
Mr = 215.68Dx = 4.240 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 8.4010 (17) ÅCell parameters from 6059 reflections
b = 5.6913 (11) Åθ = 2.6–30.5°
c = 22.680 (5) ŵ = 10.12 mm1
β = 110.82 (3)°T = 293 K
V = 1013.6 (3) Å3Fragment, colourless
Z = 120.10 × 0.08 × 0.05 mm
Data collection top
Bruker SMART APEX CCD
diffractometer
5987 independent reflections
Radiation source: fine-focus sealed tube5480 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.032
ω scansθmax = 30.5°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
h = 1112
Tmin = 0.431, Tmax = 0.632k = 88
11577 measured reflectionsl = 3229
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.044 w = 1/[σ2(Fo2) + (0.0228P)2 + 6.4447P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.099(Δ/σ)max = 0.080
S = 1.20Δρmax = 2.00 e Å3