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Crystals of deca­calcium potassium hepta­kis(orthophosphate), Ca10K(PO4)7, were obtained from a melt. The structure of Ca10K(PO4)7 is isostructural with β-Ca3(PO4)2 and has been determined previously [Morozov, Presnyakov, Belik, Khasanov & Lazoryak (2000). Crystallogr. Rep. 45, 19–26]. The present investigation confirms the previous study, but with higher precision and with all displacement parameters refined anisotropically. The structure contains four Ca, one K, three P and ten unique O atoms, of which the K, one Ca, one P and one O atom are located on threefold rotation axes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806047003/wm2060sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806047003/wm2060Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](P-O) = 0.004 Å
  • R factor = 0.026
  • wR factor = 0.064
  • Data-to-parameter ratio = 16.3

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O11 .. O32 .. 2.76 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O11 .. O32 .. 2.76 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O11 .. O32 .. 2.76 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O22 .. O23 .. 2.79 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O23 .. O34 .. 2.83 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O33 .. O34 .. 2.80 Ang.
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.410 From the CIF: _refine_ls_abs_structure_Flack_su 0.040 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.41 PLAT430_ALERT_2_C Short Inter D...A Contact O31 .. O31 .. 2.85 Ang. PLAT430_ALERT_2_C Short Inter D...A Contact O31 .. O31 .. 2.85 Ang.
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 30.01 From the CIF: _reflns_number_total 2300 Count of symmetry unique reflns 1155 Completeness (_total/calc) 199.13% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1145 Fraction of Friedel pairs measured 0.991 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 1999); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 2000); software used to prepare material for publication: SHELXL97 and local procedures.

decacalcium potassium heptakis(orthophosphate) top
Crystal data top
Ca10K(PO4)7Dx = 3.117 Mg m3
Mr = 1104.69Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3cCell parameters from 1961 reflections
Hall symbol: R 3 -2"cθ = 3.1–30.0°
a = 10.4630 (4) ŵ = 3.01 mm1
c = 37.241 (1) ÅT = 295 K
V = 3530.7 (2) Å3Fragment, colourless
Z = 60.24 × 0.13 × 0.07 mm
F(000) = 3288
Data collection top
Nonius KappaCCD area-detector
diffractometer
2300 independent reflections
Radiation source: fine-focus sealed tube, KappaCCD2257 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.072
φ and ω scansθmax = 30.0°, θmin = 3.1°
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
h = 1414
Tmin = 0.681, Tmax = 0.814k = 1414
30685 measured reflectionsl = 5152
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0247P)2 + 16.2214P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.026(Δ/σ)max < 0.001
wR(F2) = 0.064Δρmax = 0.70 e Å3
S = 1.09Δρmin = 0.72 e Å3
2300 reflectionsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
141 parametersExtinction coefficient: 0.00067 (5)
1 restraintAbsolute structure: Flack (1983), with 1145 Friedel Pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.41 (4)
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
Ca10.40150 (9)0.18804 (8)0.02636 (2)0.01208 (17)
Ca20.39240 (8)0.19151 (8)0.13207 (2)0.00867 (16)
Ca30.17676 (9)0.38629 (8)0.10021 (2)0.00896 (16)
Ca50.33330.66670.03389 (4)0.0121 (2)
K10.00000.00000.04930 (6)0.0258 (4)
P10.00000.00000.13478 (5)0.0071 (3)
P20.13778 (12)0.31542 (11)0.00163 (3)0.00827 (19)
P30.48417 (11)0.47201 (11)0.06596 (3)0.00761 (18)
O110.00000.00000.17570 (14)0.0117 (9)
O120.0076 (4)0.1433 (3)0.12131 (9)0.0148 (5)
O210.0936 (4)0.2842 (4)0.04129 (9)0.0173 (6)
O220.2174 (4)0.2337 (4)0.01054 (9)0.0178 (6)
O230.0055 (3)0.2739 (3)0.01925 (8)0.0119 (5)
O240.2394 (3)0.4817 (3)0.00595 (10)0.0155 (6)
O310.4110 (3)0.5634 (3)0.07578 (9)0.0134 (6)
O320.5071 (3)0.4700 (3)0.02542 (8)0.0117 (5)
O330.6356 (3)0.5445 (4)0.08409 (8)0.0175 (6)
O340.3802 (3)0.3124 (3)0.07805 (8)0.0131 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ca10.0152 (4)0.0114 (3)0.0108 (3)0.0074 (3)0.0011 (3)0.0027 (3)
Ca20.0090 (4)0.0093 (3)0.0077 (3)0.0046 (3)0.0001 (3)0.0009 (2)
Ca30.0087 (3)0.0091 (3)0.0084 (3)0.0039 (3)0.0008 (3)0.0019 (3)
Ca50.0141 (3)0.0141 (3)0.0082 (5)0.00705 (17)0.0000.000
K10.0234 (6)0.0234 (6)0.0305 (9)0.0117 (3)0.0000.000
P10.0055 (4)0.0055 (4)0.0104 (7)0.0028 (2)0.0000.000
P20.0091 (4)0.0080 (4)0.0083 (4)0.0047 (3)0.0010 (3)0.0007 (3)
P30.0079 (4)0.0080 (4)0.0073 (4)0.0043 (3)0.0003 (3)0.0008 (3)
O110.0113 (14)0.0113 (14)0.012 (2)0.0057 (7)0.0000.000
O120.0150 (12)0.0109 (12)0.0212 (14)0.0085 (11)0.0061 (11)0.0057 (11)
O210.0202 (15)0.0222 (15)0.0113 (13)0.0121 (14)0.0012 (11)0.0001 (11)
O220.0244 (16)0.0271 (16)0.0128 (13)0.0210 (14)0.0019 (11)0.0046 (11)
O230.0110 (13)0.0125 (12)0.0119 (12)0.0056 (10)0.0017 (10)0.0013 (10)
O240.0077 (12)0.0123 (14)0.0243 (15)0.0034 (11)0.0010 (11)0.0040 (11)
O310.0105 (13)0.0098 (13)0.0204 (15)0.0056 (11)0.0039 (10)0.0020 (10)
O320.0160 (13)0.0119 (13)0.0082 (12)0.0077 (11)0.0006 (10)0.0020 (9)
O330.0120 (14)0.0246 (15)0.0132 (13)0.0070 (12)0.0033 (10)0.0003 (11)
O340.0177 (13)0.0082 (12)0.0112 (12)0.0049 (10)0.0019 (10)0.0004 (9)
Geometric parameters (Å, º) top
Ca1—O23i2.393 (3)K1—O123.054 (4)
Ca1—O342.396 (3)K1—O12ix3.054 (4)
Ca1—O11ii2.4914 (16)K1—O12i3.054 (4)
Ca1—O32iii2.535 (3)K1—P13.183 (3)
Ca1—O33iii2.558 (3)K1—O22i3.250 (4)
Ca1—O322.582 (3)K1—O22ix3.250 (4)
Ca1—O222.597 (3)K1—O223.250 (4)
Ca1—O21i2.713 (3)K1—P23.3711 (15)
Ca1—O12iv2.999 (4)K1—P2ix3.3712 (15)
Ca1—P33.0302 (14)P1—O111.524 (5)
Ca1—P3iii3.1224 (13)P1—O12ix1.545 (3)
Ca1—P2i3.1577 (13)P1—O121.545 (3)
Ca2—O33iii2.329 (3)P1—O12i1.545 (3)
Ca2—O32v2.399 (3)P1—Ca1xi3.2396 (16)
Ca2—O342.413 (3)P1—Ca1viii3.2396 (16)
Ca2—O24v2.425 (3)P1—Ca1v3.2397 (16)
Ca2—O24vi2.457 (3)P1—Ca2i3.5574 (8)
Ca2—O12i2.473 (3)P1—Ca2ix3.5574 (8)
Ca2—O23vi2.522 (3)P2—O211.533 (3)
Ca2—O22v2.986 (4)P2—O221.531 (3)
Ca2—P2vi3.1024 (12)P2—O231.546 (3)
Ca2—P2v3.2984 (13)P2—O241.545 (3)
Ca2—Ca3i3.5417 (10)P2—Ca2xii3.1024 (12)
Ca2—P13.5574 (8)P2—Ca1ix3.1577 (13)
Ca3—O23vi2.361 (3)P2—Ca2ii3.2983 (13)
Ca3—O122.390 (3)P3—O311.538 (3)
Ca3—O312.393 (3)P3—O321.531 (3)
Ca3—O212.405 (3)P3—O331.530 (3)
Ca3—O31vii2.435 (3)P3—O341.536 (3)
Ca3—O22viii2.440 (3)P3—Ca1xiii3.1224 (13)
Ca3—O342.731 (3)P3—Ca3x3.1703 (14)
Ca3—O33vii2.762 (3)O11—Ca1xi2.4914 (16)
Ca3—P33.1451 (13)O11—Ca1viii2.4914 (16)
Ca3—P3vii3.1701 (14)O11—Ca1v2.4915 (16)
Ca3—Ca2ix3.5417 (10)O12—Ca2ix2.473 (3)
Ca3—Ca53.5474 (13)O12—Ca1viii2.999 (4)
Ca5—O24vii2.239 (4)O21—Ca1ix2.713 (3)
Ca5—O242.239 (4)O22—Ca3iv2.440 (3)
Ca5—O24x2.239 (4)O22—Ca2ii2.986 (4)
Ca5—O312.267 (4)O23—Ca3xii2.361 (3)
Ca5—O31vii2.267 (4)O23—Ca1ix2.393 (3)
Ca5—O31x2.267 (4)O23—Ca2xii2.522 (3)
Ca5—P3x3.3585 (12)O24—Ca2ii2.425 (3)
Ca5—P3vii3.3585 (12)O24—Ca2xii2.457 (3)
Ca5—P33.3586 (12)O31—Ca3x2.435 (3)
Ca5—P2vii3.4082 (12)O32—Ca2ii2.399 (3)
Ca5—P23.4083 (12)O32—Ca1xiii2.536 (3)
Ca5—P2x3.4083 (12)O33—Ca2xiii2.329 (3)
K1—O212.641 (3)O33—Ca1xiii2.558 (3)
K1—O21ix2.641 (3)O33—Ca3x2.762 (3)
K1—O21i2.641 (3)
O23i—Ca1—O34147.83 (11)O21i—K1—O12116.25 (11)
O23i—Ca1—O11ii106.89 (13)O21—K1—O12ix116.24 (11)
O34—Ca1—O11ii104.73 (12)O21ix—K1—O12ix69.06 (9)
O23i—Ca1—O32iii74.37 (10)O21i—K1—O12ix102.30 (10)
O34—Ca1—O32iii124.88 (11)O12—K1—O12ix48.97 (9)
O11ii—Ca1—O32iii66.49 (7)O21—K1—O12i102.29 (10)
O23i—Ca1—O33iii114.57 (10)O21ix—K1—O12i116.25 (11)
O34—Ca1—O33iii68.83 (11)O21i—K1—O12i69.06 (9)
O11ii—Ca1—O33iii93.46 (13)O12—K1—O12i48.97 (9)
O32iii—Ca1—O33iii58.23 (9)O12ix—K1—O12i48.97 (9)
O23i—Ca1—O32130.93 (11)O21—K1—P196.49 (9)
O34—Ca1—O3259.54 (9)O21ix—K1—P196.49 (9)
O11ii—Ca1—O3265.78 (7)O21i—K1—P196.49 (9)
O32iii—Ca1—O32130.90 (12)O21—K1—O22i126.22 (12)
O33iii—Ca1—O32114.29 (11)O21ix—K1—O22i80.06 (10)
O23i—Ca1—O2267.81 (10)O21i—K1—O22i49.40 (9)
O34—Ca1—O2292.66 (10)O12—K1—O22i161.51 (9)
O11ii—Ca1—O22116.91 (12)O12ix—K1—O22i117.52 (8)
O32iii—Ca1—O22141.29 (11)O12i—K1—O22i113.33 (8)
O33iii—Ca1—O22148.07 (13)P1—K1—O22i133.30 (6)
O32—Ca1—O2273.46 (10)O21—K1—O22ix80.06 (10)
O23i—Ca1—O21i57.22 (9)O21ix—K1—O22ix49.40 (9)
O34—Ca1—O21i100.33 (10)O21i—K1—O22ix126.21 (12)
O11ii—Ca1—O21i140.24 (7)O12—K1—O22ix117.52 (8)
O32iii—Ca1—O21i73.90 (9)O12ix—K1—O22ix113.34 (8)
O33iii—Ca1—O21i67.55 (10)O12i—K1—O22ix161.51 (9)
O32—Ca1—O21i153.48 (11)P1—K1—O22ix133.30 (6)
O22—Ca1—O21i91.89 (11)O22i—K1—O22ix78.14 (9)
O23i—Ca1—O12iv71.37 (10)O21—K1—O2249.40 (9)
O34—Ca1—O12iv125.96 (9)O21ix—K1—O22126.21 (12)
O11ii—Ca1—O12iv53.14 (12)O21i—K1—O2280.06 (10)
O32iii—Ca1—O12iv93.25 (9)O12—K1—O22113.34 (8)
O33iii—Ca1—O12iv144.46 (9)O12ix—K1—O22161.51 (9)
O32—Ca1—O12iv66.60 (9)O12i—K1—O22117.52 (8)
O22—Ca1—O12iv67.46 (10)P1—K1—O22133.30 (6)
O21i—Ca1—O12iv128.59 (10)O22i—K1—O2278.14 (10)
O23i—Ca1—P3154.82 (8)O22ix—K1—O2278.14 (10)
O11ii—Ca1—P380.96 (7)O21—K1—P226.11 (7)
O32iii—Ca1—P3129.60 (8)O21ix—K1—P2116.64 (9)
O33iii—Ca1—P388.18 (8)O21i—K1—P2105.72 (8)
O22—Ca1—P387.22 (7)O12—K1—P295.07 (6)
O21i—Ca1—P3130.07 (8)O12ix—K1—P2141.99 (7)
O12iv—Ca1—P396.78 (7)O12i—K1—P2120.74 (7)
O23i—Ca1—P3iii94.55 (7)P1—K1—P2121.78 (4)
O34—Ca1—P3iii97.03 (9)O22i—K1—P2100.24 (8)
O11ii—Ca1—P3iii79.11 (7)O22ix—K1—P268.43 (7)
O32—Ca1—P3iii127.93 (8)O22—K1—P226.65 (6)
O22—Ca1—P3iii158.46 (8)O21—K1—P2ix105.72 (8)
O21i—Ca1—P3iii67.50 (7)O21ix—K1—P2ix26.11 (7)
O12iv—Ca1—P3iii120.01 (6)O21i—K1—P2ix116.64 (9)
P3—Ca1—P3iii110.53 (5)O12—K1—P2ix120.74 (7)
O34—Ca1—P2i126.91 (8)O12ix—K1—P2ix95.07 (6)
O11ii—Ca1—P2i125.58 (8)O12i—K1—P2ix141.99 (7)
O32iii—Ca1—P2i70.20 (7)P1—K1—P2ix121.78 (4)
O33iii—Ca1—P2i90.50 (8)O22i—K1—P2ix68.43 (7)
O32—Ca1—P2i153.15 (8)O22ix—K1—P2ix26.65 (6)
O22—Ca1—P2i80.00 (8)O22—K1—P2ix100.24 (8)
O12iv—Ca1—P2i99.59 (7)P2—K1—P2ix94.82 (5)
P3—Ca1—P2i153.45 (4)O11—P1—O12ix108.94 (13)
P3iii—Ca1—P2i78.79 (3)O11—P1—O12108.95 (13)
O33iii—Ca2—O32v141.82 (11)O12ix—P1—O12109.99 (13)
O33iii—Ca2—O3472.43 (11)O11—P1—O12i108.94 (13)
O32v—Ca2—O34140.90 (10)O12ix—P1—O12i109.99 (13)
O33iii—Ca2—O24v79.91 (11)O12—P1—O12i109.99 (13)
O32v—Ca2—O24v79.72 (12)O11—P1—K1180.0
O34—Ca2—O24v135.89 (11)O12ix—P1—K171.06 (13)
O33iii—Ca2—O24vi122.01 (12)O12—P1—K171.05 (13)
O32v—Ca2—O24vi81.65 (11)O12i—P1—K171.06 (13)
O34—Ca2—O24vi93.32 (11)O11—P1—Ca1xi47.97 (3)
O24v—Ca2—O24vi72.98 (16)O12ix—P1—Ca1xi67.16 (13)
O33iii—Ca2—O12i85.93 (11)O12—P1—Ca1xi102.22 (12)
O32v—Ca2—O12i78.51 (11)O12i—P1—Ca1xi145.96 (13)
O34—Ca2—O12i89.24 (11)K1—P1—Ca1xi132.03 (3)
O24v—Ca2—O12i122.73 (11)O11—P1—Ca1viii47.97 (3)
O24vi—Ca2—O12i151.35 (11)O12ix—P1—Ca1viii145.96 (13)
O33iii—Ca2—O23vi142.32 (13)O12—P1—Ca1viii67.16 (13)
O32v—Ca2—O23vi74.50 (10)O12i—P1—Ca1viii102.22 (12)
O34—Ca2—O23vi69.97 (10)Ca1xi—P1—Ca1viii80.08 (4)
O24v—Ca2—O23vi127.52 (12)O11—P1—Ca1v47.97 (3)
O24vi—Ca2—O23vi58.73 (10)O12ix—P1—Ca1v102.22 (12)
O12i—Ca2—O23vi95.85 (9)O12—P1—Ca1v145.96 (13)
O33iii—Ca2—O22v72.65 (10)O12i—P1—Ca1v67.16 (13)
O32v—Ca2—O22v69.24 (10)K1—P1—Ca1v132.03 (3)
O34—Ca2—O22v139.85 (11)Ca1xi—P1—Ca1v80.08 (4)
O24v—Ca2—O22v53.66 (9)Ca1viii—P1—Ca1v80.08 (4)
O24vi—Ca2—O22v122.03 (11)O11—P1—Ca2i91.63 (3)
O12i—Ca2—O22v69.12 (9)O12—P1—Ca2i145.57 (13)
O23vi—Ca2—O22v142.75 (11)O12i—P1—Ca2i87.67 (12)
O33iii—Ca2—P2vi142.49 (9)K1—P1—Ca2i88.37 (3)
O32v—Ca2—P2vi72.79 (7)Ca1xi—P1—Ca2i71.02 (2)
O34—Ca2—P2vi83.90 (7)Ca1viii—P1—Ca2i139.54 (6)
O24v—Ca2—P2vi99.07 (9)Ca1v—P1—Ca2i67.75 (2)
O24vi—Ca2—P2vi29.45 (7)O11—P1—Ca291.63 (3)
O12i—Ca2—P2vi123.18 (8)O12ix—P1—Ca2145.57 (13)
O23vi—Ca2—P2vi29.68 (7)O12—P1—Ca287.67 (12)
O22v—Ca2—P2vi136.24 (8)K1—P1—Ca288.37 (3)
O33iii—Ca2—P2v74.25 (8)Ca1xi—P1—Ca2139.54 (6)
O32v—Ca2—P2v73.27 (8)Ca1viii—P1—Ca267.75 (2)
O34—Ca2—P2v145.60 (8)Ca1v—P1—Ca271.02 (2)
O24vi—Ca2—P2v97.11 (9)Ca2i—P1—Ca2119.920 (4)
O12i—Ca2—P2v96.74 (8)O11—P1—Ca2ix91.63 (3)
O23vi—Ca2—P2v142.11 (9)O12ix—P1—Ca2ix87.67 (12)
P2vi—Ca2—P2v119.30 (5)O12i—P1—Ca2ix145.58 (13)
O33iii—Ca2—Ca3i51.18 (9)K1—P1—Ca2ix88.37 (3)
O32v—Ca2—Ca3i96.78 (7)Ca1xi—P1—Ca2ix67.75 (2)
O34—Ca2—Ca3i98.60 (7)Ca1viii—P1—Ca2ix71.02 (2)
O24v—Ca2—Ca3i89.54 (8)Ca1v—P1—Ca2ix139.54 (6)
O24vi—Ca2—Ca3i162.47 (8)Ca2i—P1—Ca2ix119.921 (3)
O23vi—Ca2—Ca3i137.82 (7)Ca2—P1—Ca2ix119.920 (3)
P2vi—Ca2—Ca3i164.86 (3)O22—P2—O21110.87 (18)
P2v—Ca2—Ca3i65.94 (3)O22—P2—O24108.32 (19)
O33iii—Ca2—P1105.98 (9)O21—P2—O24112.36 (19)
O32v—Ca2—P167.13 (8)O22—P2—O23114.60 (17)
O34—Ca2—P188.30 (8)O21—P2—O23106.16 (17)
O24v—Ca2—P1132.82 (8)O24—P2—O23104.44 (17)
O24vi—Ca2—P1130.09 (8)O22—P2—Ca2xii134.66 (12)
O23vi—Ca2—P175.45 (7)O21—P2—Ca2xii114.42 (13)
O22v—Ca2—P182.81 (6)O24—P2—Ca2xii51.45 (12)
P2vi—Ca2—P1101.86 (3)O23—P2—Ca2xii53.89 (11)
P2v—Ca2—P1109.01 (3)O22—P2—Ca1ix134.03 (14)
Ca3i—Ca2—P163.46 (2)O21—P2—Ca1ix59.19 (13)
O23vi—Ca3—O1284.15 (12)O24—P2—Ca1ix116.91 (12)
O23vi—Ca3—O3181.69 (11)O23—P2—Ca1ix47.18 (11)
O12—Ca3—O31151.13 (10)Ca2xii—P2—Ca1ix74.69 (3)
O23vi—Ca3—O21140.71 (11)O22—P2—Ca2ii64.77 (14)
O12—Ca3—O2185.21 (12)O21—P2—Ca2ii129.65 (13)
O31—Ca3—O2190.00 (12)O23—P2—Ca2ii121.44 (11)
O23vi—Ca3—O31vii129.47 (11)Ca2xii—P2—Ca2ii84.48 (4)
O12—Ca3—O31vii134.81 (10)Ca1ix—P2—Ca2ii158.85 (4)
O31—Ca3—O31vii72.30 (15)O22—P2—K172.24 (14)
O21—Ca3—O31vii82.76 (11)O21—P2—K149.32 (13)
O23vi—Ca3—O22viii71.01 (11)O24—P2—K1156.24 (14)
O12—Ca3—O22viii80.65 (11)O23—P2—K196.31 (12)
O31—Ca3—O22viii117.67 (12)Ca2xii—P2—K1144.10 (4)
O21—Ca3—O22viii143.48 (12)Ca1ix—P2—K169.80 (3)
O31vii—Ca3—O22viii83.74 (11)Ca2ii—P2—K1131.25 (4)
O23vi—Ca3—O3467.12 (9)O22—P2—Ca5120.37 (14)
O12—Ca3—O3493.77 (9)O21—P2—Ca581.07 (13)
O31—Ca3—O3457.51 (9)O23—P2—Ca5117.09 (12)
O21—Ca3—O3476.02 (11)Ca2xii—P2—Ca566.13 (3)
O31vii—Ca3—O34124.71 (11)Ca1ix—P2—Ca5103.07 (3)
O22viii—Ca3—O34138.10 (12)Ca2ii—P2—Ca564.12 (3)
O23vi—Ca3—O33vii144.28 (11)K1—P2—Ca5127.03 (6)
O12—Ca3—O33vii78.58 (10)O33—P3—O32108.17 (17)
O31—Ca3—O33vii125.84 (11)O33—P3—O34113.87 (17)
O21—Ca3—O33vii68.79 (10)O32—P3—O34107.76 (16)
O31vii—Ca3—O33vii56.45 (10)O33—P3—O31107.52 (19)
O22viii—Ca3—O33vii75.46 (10)O32—P3—O31111.88 (18)
O34—Ca3—O33vii144.43 (11)O34—P3—O31107.73 (17)
O23vi—Ca3—P373.36 (7)O33—P3—Ca1114.71 (14)
O12—Ca3—P3122.99 (8)O32—P3—Ca158.43 (11)
O31—Ca3—P328.32 (7)O34—P3—Ca151.44 (11)
O21—Ca3—P381.24 (9)O31—P3—Ca1137.60 (13)
O31vii—Ca3—P397.90 (8)O33—P3—Ca1xiii54.51 (12)
O22viii—Ca3—P3134.29 (10)O32—P3—Ca1xiii53.67 (12)
O33vii—Ca3—P3141.84 (8)O34—P3—Ca1xiii128.03 (12)
O23vi—Ca3—P3vii148.98 (8)O31—P3—Ca1xiii124.22 (12)
O12—Ca3—P3vii107.37 (8)Ca1—P3—Ca1xiii85.28 (4)
O31—Ca3—P3vii97.58 (8)O33—P3—Ca3128.36 (12)
O21—Ca3—P3vii70.04 (8)O32—P3—Ca3122.74 (13)
O31vii—Ca3—P3vii28.15 (7)O34—P3—Ca360.25 (11)
O22viii—Ca3—P3vii82.34 (8)O31—P3—Ca347.56 (11)
O34—Ca3—P3vii137.77 (8)Ca1—P3—Ca399.67 (3)
O33vii—Ca3—P3vii28.85 (7)Ca1xiii—P3—Ca3170.91 (5)
P3—Ca3—P3vii118.84 (5)O33—P3—Ca3x60.58 (13)
O23vi—Ca3—Ca2ix107.20 (8)O32—P3—Ca3x115.06 (11)
O31—Ca3—Ca2ix164.58 (8)O34—P3—Ca3x136.32 (12)
O21—Ca3—Ca2ix90.55 (8)O31—P3—Ca3x48.32 (12)
O31vii—Ca3—Ca2ix92.48 (8)Ca1—P3—Ca3x171.44 (5)
O22viii—Ca3—Ca2ix56.34 (9)Ca1xiii—P3—Ca3x86.24 (3)
O34—Ca3—Ca2ix137.29 (6)Ca3—P3—Ca3x88.59 (4)
P3—Ca3—Ca2ix165.81 (4)O33—P3—Ca5122.73 (13)
P3vii—Ca3—Ca2ix68.21 (3)O32—P3—Ca577.38 (12)
O23vi—Ca3—Ca5118.91 (8)O34—P3—Ca5118.14 (12)
O12—Ca3—Ca5153.98 (9)Ca1—P3—Ca5115.54 (5)
O21—Ca3—Ca569.33 (8)Ca1xiii—P3—Ca5105.00 (4)
O22viii—Ca3—Ca5116.70 (8)Ca3—P3—Ca566.02 (3)
O34—Ca3—Ca585.45 (6)Ca3x—P3—Ca565.75 (3)
O33vii—Ca3—Ca586.97 (7)P1—O11—Ca1xi105.01 (12)
P3—Ca3—Ca559.89 (2)P1—O11—Ca1viii105.01 (12)
P3vii—Ca3—Ca559.68 (3)Ca1xi—O11—Ca1viii113.54 (10)
Ca2ix—Ca3—Ca5127.75 (3)P1—O11—Ca1v105.01 (12)
O24vii—Ca5—O2480.86 (14)Ca1xi—O11—Ca1v113.54 (10)
O24vii—Ca5—O24x80.86 (14)Ca1viii—O11—Ca1v113.54 (10)
O24—Ca5—O24x80.86 (14)P1—O12—Ca3142.21 (18)
O24vii—Ca5—O31176.36 (13)P1—O12—Ca2ix122.88 (17)
O24—Ca5—O3198.69 (10)Ca3—O12—Ca2ix93.46 (9)
O24x—Ca5—O31102.65 (10)P1—O12—Ca1viii84.49 (14)
O24vii—Ca5—O31vii98.69 (10)Ca3—O12—Ca1viii84.13 (10)
O24—Ca5—O31vii102.66 (10)Ca2ix—O12—Ca1viii92.08 (10)
O24x—Ca5—O31vii176.36 (13)P1—O12—K180.35 (13)
O31—Ca5—O31vii77.86 (13)Ca3—O12—K193.28 (11)
O24vii—Ca5—O31x102.66 (10)Ca2ix—O12—K1116.33 (13)
O24—Ca5—O31x176.36 (13)Ca1viii—O12—K1151.59 (11)
O24x—Ca5—O31x98.69 (10)P2—O21—Ca3141.34 (19)
O31—Ca5—O31x77.86 (13)P2—O21—K1104.57 (17)
O31vii—Ca5—O31x77.85 (13)Ca3—O21—K1104.19 (13)
O24vii—Ca5—P3x85.72 (8)P2—O21—Ca1ix91.78 (15)
O24—Ca5—P3x159.09 (11)Ca3—O21—Ca1ix114.23 (13)
O24x—Ca5—P3x81.24 (8)K1—O21—Ca1ix88.58 (10)
O31—Ca5—P3x95.69 (9)P2—O22—Ca3iv138.58 (18)
O31vii—Ca5—P3x95.13 (9)P2—O22—Ca1127.37 (17)
O24vii—Ca5—P3vii81.24 (8)Ca3iv—O22—Ca192.46 (10)
O24—Ca5—P3vii85.72 (8)P2—O22—Ca2ii87.61 (15)
O24x—Ca5—P3vii159.09 (11)Ca3iv—O22—Ca2ii80.82 (10)
O31—Ca5—P3vii95.13 (9)Ca1—O22—Ca2ii89.96 (10)
O31x—Ca5—P3vii95.69 (9)P2—O22—K181.10 (13)
P3x—Ca5—P3vii108.08 (3)Ca3iv—O22—K1122.65 (12)
O24vii—Ca5—P3159.09 (11)Ca1—O22—K178.65 (9)
O24—Ca5—P381.23 (8)Ca2ii—O22—K1153.90 (12)
O24x—Ca5—P385.71 (8)P2—O23—Ca3xii142.60 (17)
O31vii—Ca5—P395.69 (9)P2—O23—Ca1ix104.54 (14)
O31x—Ca5—P395.13 (9)Ca3xii—O23—Ca1ix99.91 (11)
P3x—Ca5—P3108.07 (3)P2—O23—Ca2xii96.44 (14)
P3vii—Ca5—P3108.07 (3)Ca3xii—O23—Ca2xii106.16 (12)
O24—Ca5—P2vii98.65 (9)Ca1ix—O23—Ca2xii101.16 (11)
O24x—Ca5—P2vii94.70 (9)P2—O24—Ca5127.6 (2)
O31—Ca5—P2vii157.15 (10)P2—O24—Ca2ii110.38 (17)
O31vii—Ca5—P2vii83.91 (7)Ca5—O24—Ca2ii99.48 (11)
O31x—Ca5—P2vii84.98 (7)P2—O24—Ca2xii99.10 (14)
P3x—Ca5—P2vii72.18 (3)Ca5—O24—Ca2xii98.54 (12)
P3vii—Ca5—P2vii71.48 (3)Ca2ii—O24—Ca2xii123.71 (16)
P3—Ca5—P2vii179.55 (5)P3—O31—Ca5122.76 (18)
O24vii—Ca5—P294.70 (9)P3—O31—Ca3104.13 (14)
O24x—Ca5—P298.65 (9)Ca5—O31—Ca399.11 (12)
O31—Ca5—P283.90 (7)P3—O31—Ca3x103.53 (15)
O31vii—Ca5—P284.98 (7)Ca5—O31—Ca3x97.89 (11)
O31x—Ca5—P2157.14 (10)Ca3—O31—Ca3x131.95 (15)
P3x—Ca5—P2179.54 (5)P3—O32—Ca2ii150.17 (19)
P3vii—Ca5—P272.17 (3)P3—O32—Ca1xiii97.23 (14)
P3—Ca5—P271.47 (3)Ca2ii—O32—Ca1xiii100.59 (11)
P2vii—Ca5—P2108.28 (3)P3—O32—Ca191.24 (13)
O24vii—Ca5—P2x98.65 (9)Ca2ii—O32—Ca1105.10 (11)
O24—Ca5—P2x94.70 (9)Ca1xiii—O32—Ca1109.06 (12)
O31—Ca5—P2x84.98 (7)P3—O33—Ca2xiii155.63 (19)
O31vii—Ca5—P2x157.14 (10)P3—O33—Ca1xiii96.36 (14)
O31x—Ca5—P2x83.90 (7)Ca2xiii—O33—Ca1xiii107.30 (12)
P3x—Ca5—P2x71.47 (3)P3—O33—Ca3x90.57 (15)
P3vii—Ca5—P2x179.55 (5)Ca2xiii—O33—Ca3x87.73 (11)
P3—Ca5—P2x72.17 (3)Ca1xiii—O33—Ca3x107.86 (12)
P2vii—Ca5—P2x108.27 (3)P3—O34—Ca198.48 (14)
P2—Ca5—P2x108.28 (3)P3—O34—Ca2128.31 (17)
O21—K1—O21ix118.74 (3)Ca1—O34—Ca2109.98 (11)
O21—K1—O21i118.74 (3)P3—O34—Ca390.53 (13)
O21ix—K1—O21i118.74 (3)Ca1—O34—Ca3133.95 (13)
O21—K1—O1269.05 (9)Ca2—O34—Ca398.59 (10)
O21ix—K1—O12102.30 (10)
Symmetry codes: (i) x+y, x, z; (ii) x+y+2/3, y+1/3, z1/6; (iii) y+1, xy, z; (iv) y+2/3, x+1/3, z1/6; (v) x+y+1/3, y1/3, z+1/6; (vi) x+1/3, xy+2/3, z+1/6; (vii) x+y, x+1, z; (viii) y+1/3, x+2/3, z+1/6; (ix) y, xy, z; (x) y+1, xy+1, z; (xi) x2/3, xy1/3, z+1/6; (xii) x1/3, xy+1/3, z1/6; (xiii) x+y+1, x+1, z.
 

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