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While the incommensurability in melilites is well documented, the underlying atomic configurations and the composition-dependent phase behavior are not yet clear. We have studied the transition from the incommensurate phase to the high-temperature normal phase (IC-N), and to the low-temperature commensurate phase (IC-C) of selected members of the Ca2Co1 - xZnxSi2O7 system using X-ray and single-crystal electron diffraction, as well as calorimetric measurements. The space group of the unmodulated normal phase and of the basic structure of the incommensurate phase is P\bar 4 2_1m; the commensurate lock-in superstructure was refined as a pseudomerohedral twin in the orthorhombic space group P21212. We found that the commensurate modulation is mainly connected with a sawtooth-like periodicity of rotations of the T1 tetrahedra in the 3 × 3 superstructure. In this structure, the clustering of the low-coordinated Ca2+ ions is not complete so that only imperfect octagons were detected. Generally, the effect of increasing substitution of Co by Zn was a continuous reduction of the IC-N and IC-C transition temperatures.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106016612/ck5015sup1.cif
Contains datablocks FZ22_190_P-4, fz22_190, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768106016612/ck5015fz22_190sup2.hkl
Contains datablock fz22_190

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768106016612/ck5015fz22_190_p-4sup3.hkl
Contains datablock p-4

Computing details top

For both compounds, data collection: X-AREA 1.2 (Stoe 2003); cell refinement: X-AREA 1.2 (Stoe 2003); data reduction: X-AREA 1.2 (Stoe 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND 3d (Crystal Impact 2005).

Figures top
[Figure 1]
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[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
(FZ22_190_P-4) top
Crystal data top
Ca2·Co0.90O7Si2Zn0.10Dx = 3.311 Mg m3
Mr = 307.91Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P4Cell parameters from 25736 reflections
a = 23.518 (1) Åθ = 1.7–30.9°
c = 5.0263 (3) ŵ = 4.94 mm1
V = 2780.0 (2) Å3T = 190 K
Z = 18Platelet, blue
F(000) = 27230.15 × 0.12 × 0.02 mm
Data collection top
IPDS-II (Stoe)
diffractometer
8488 independent reflections
Radiation source: fine-focus sealed tube6594 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.078
Detector resolution: 6.7 pixels mm-1θmax = 31.2°, θmin = 1.9°
ω–scansh = 3132
Absorption correction: numerical
WinGX GAUSSIAN
k = 3333
Tmin = 0.598, Tmax = 0.907l = 77
25012 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.087P)2 + 8.8885P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.076(Δ/σ)max = 0.231
wR(F2) = 0.195Δρmax = 1.50 e Å3
S = 1.11Δρmin = 1.20 e Å3
8488 reflectionsExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
331 parametersExtinction coefficient: 0.0048 (4)
0 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 3772 Friedel pairs
Primary atom site location: isomorphous structure methodsAbsolute structure parameter: 0.00 (3)
Crystal data top
Ca2·Co0.90O7Si2Zn0.10Z = 18
Mr = 307.91Mo Kα radiation
Tetragonal, P4µ = 4.94 mm1
a = 23.518 (1) ÅT = 190 K
c = 5.0263 (3) Å0.15 × 0.12 × 0.02 mm
V = 2780.0 (2) Å3
Data collection top
IPDS-II (Stoe)
diffractometer
8488 independent reflections
Absorption correction: numerical
WinGX GAUSSIAN
6594 reflections with I > 2σ(I)
Tmin = 0.598, Tmax = 0.907Rint = 0.078
25012 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.076(Δ/σ)max = 0.231
wR(F2) = 0.195Δρmax = 1.50 e Å3
S = 1.11Δρmin = 1.20 e Å3
8488 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 3772 Friedel pairs
331 parametersAbsolute structure parameter: 0.00 (3)
0 restraints
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. Test refinement as merohedral (110) twin in P −4. Badly converging refinement, probably due to wrong space group. See refinement in space group P 21 21 2!

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)
Ca10.11459 (15)0.39725 (16)0.5275 (7)0.0299 (8)
Ca20.11046 (13)0.05725 (13)0.4985 (7)0.0214 (6)
Ca30.45227 (13)0.06563 (14)0.4916 (7)0.0281 (7)
Ca40.78025 (16)0.06078 (16)0.5128 (8)0.0361 (10)
Ca50.43341 (9)0.38085 (9)0.5181 (6)0.0104 (4)
Ca60.22187 (11)0.38985 (13)0.5064 (8)0.0185 (6)
Ca70.11870 (14)0.73067 (15)0.5179 (7)0.0256 (7)
Ca80.56018 (10)0.71942 (10)0.4942 (7)0.0125 (5)
Ca90.22220 (14)0.72146 (12)0.5002 (7)0.0202 (5)
Co10.00000.00000.00000.0293 (10)0.90
Co20.33662 (9)0.00264 (8)0.0009 (5)0.0194 (5)0.90
Co30.32869 (8)0.33019 (7)0.0039 (4)0.0148 (4)0.90
Co40.16388 (8)0.16851 (8)0.0122 (4)0.0153 (4)0.90
Co50.49935 (9)0.17160 (7)0.0029 (6)0.0180 (4)0.90
Co60.50000.50000.00000.0167 (7)0.90
Zn10.00000.00000.00000.0293 (10)0.10
Zn20.33662 (9)0.00264 (8)0.0009 (5)0.0194 (5)0.10
Zn30.32869 (8)0.33019 (7)0.0039 (4)0.0148 (4)0.10
Zn40.16388 (8)0.16851 (8)0.0122 (4)0.0153 (4)0.10
Zn50.49935 (9)0.17160 (7)0.0029 (6)0.0180 (4)0.10
Zn60.50000.50000.00000.0167 (7)0.10
Si10.04924 (16)0.45692 (16)0.9520 (7)0.0125 (6)
Si20.04350 (18)0.12221 (19)0.9346 (10)0.0198 (9)
Si30.05094 (18)0.21362 (18)0.9588 (10)0.0197 (8)
Si40.3824 (2)0.1221 (2)0.9321 (9)0.0247 (9)
Si50.28617 (16)0.78817 (15)0.9263 (7)0.0126 (7)
Si60.71235 (18)0.11521 (17)0.9380 (9)0.0166 (8)
Si70.62263 (18)0.2108 (2)0.9235 (9)0.0183 (8)
Si80.37917 (16)0.44871 (16)0.9548 (10)0.0148 (8)
Si90.29357 (16)0.54833 (17)0.9333 (9)0.0152 (7)
O10.00000.50000.840 (4)0.039 (4)*
O20.0538 (4)0.4600 (4)1.281 (2)0.026 (2)*
O30.0404 (6)0.3934 (6)0.831 (3)0.048 (3)*
O40.1060 (4)0.4775 (4)0.7987 (19)0.0183 (17)*
O50.0028 (8)0.1751 (7)0.830 (5)0.061 (5)*
O70.6639 (4)0.1586 (4)0.8177 (19)0.0206 (19)*
O80.3466 (3)0.5063 (3)0.8342 (15)0.0057 (13)*
O60.3289 (4)0.1600 (4)0.808 (2)0.0172 (18)*
O240.5605 (4)0.1977 (4)0.7641 (19)0.0176 (17)*
O180.2858 (4)0.7871 (4)1.245 (2)0.0191 (18)*
O260.6217 (6)0.2116 (6)1.230 (3)0.035 (3)*
O210.7124 (6)0.1220 (6)1.263 (3)0.043 (3)*
O310.2919 (3)0.5528 (4)1.2479 (18)0.0118 (15)*
O270.3718 (3)0.4441 (3)1.2632 (16)0.0106 (14)*
O320.3049 (4)0.6065 (4)0.7837 (19)0.0142 (16)*
O200.3072 (4)0.7323 (4)0.783 (2)0.0175 (19)*
O150.4394 (4)0.1495 (4)0.7704 (19)0.0183 (17)*
O300.2381 (3)0.5199 (3)0.7829 (16)0.0094 (14)*
O250.6484 (4)0.2639 (4)0.776 (2)0.0196 (18)*
O130.0516 (5)0.2120 (5)1.266 (3)0.029 (2)*
O190.2263 (4)0.8076 (4)0.7643 (18)0.0166 (16)*
O110.0457 (4)0.1216 (4)1.253 (2)0.0178 (19)*
O170.3885 (4)0.1275 (4)1.2468 (19)0.0225 (19)*
O120.1035 (4)0.1849 (4)0.783 (2)0.0194 (17)*
O290.3476 (4)0.3964 (4)0.7892 (18)0.0138 (16)*
O100.1017 (4)0.1401 (4)0.764 (2)0.0208 (18)*
O280.4425 (3)0.4521 (3)0.8280 (15)0.0089 (13)*
O160.3782 (4)0.0609 (4)0.8098 (19)0.0238 (18)*
O220.7675 (5)0.1446 (5)0.787 (3)0.036 (3)*
O90.0197 (5)0.0692 (6)0.784 (3)0.039 (3)*
O230.7099 (5)0.0546 (5)0.831 (2)0.034 (2)*
O140.0434 (5)0.2765 (5)0.813 (2)0.033 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ca10.0338 (16)0.0397 (17)0.0162 (11)0.0192 (13)0.0045 (12)0.0007 (12)
Ca20.0240 (13)0.0218 (12)0.0183 (14)0.0068 (10)0.0011 (11)0.0035 (11)
Ca30.0233 (13)0.0313 (14)0.0298 (14)0.0099 (11)0.0084 (12)0.0163 (13)
Ca40.0356 (16)0.046 (2)0.0267 (18)0.0194 (14)0.0082 (14)0.0170 (15)
Ca50.0086 (8)0.0029 (8)0.0198 (11)0.0051 (6)0.0049 (9)0.0011 (8)
Ca60.0091 (10)0.0189 (11)0.0277 (16)0.0006 (8)0.0058 (10)0.0053 (12)
Ca70.0216 (12)0.0378 (16)0.0174 (13)0.0080 (10)0.0066 (11)0.0090 (12)
Ca80.0093 (9)0.0095 (9)0.0187 (12)0.0066 (7)0.0016 (10)0.0008 (9)
Ca90.0231 (12)0.0147 (11)0.0226 (13)0.0073 (8)0.0047 (12)0.0026 (12)
Co10.0416 (16)0.0416 (16)0.0047 (16)0.0000.0000.000
Co20.0258 (9)0.0085 (7)0.0237 (11)0.0021 (5)0.0010 (9)0.0015 (7)
Co30.0131 (7)0.0123 (7)0.0190 (10)0.0011 (5)0.0028 (7)0.0005 (7)
Co40.0164 (8)0.0136 (8)0.0160 (9)0.0008 (5)0.0021 (7)0.0017 (7)
Co50.0180 (8)0.0053 (6)0.0306 (12)0.0026 (5)0.0080 (8)0.0022 (8)
Co60.0150 (9)0.0150 (9)0.0202 (19)0.0000.0000.000
Zn10.0416 (16)0.0416 (16)0.0047 (16)0.0000.0000.000
Zn20.0258 (9)0.0085 (7)0.0237 (11)0.0021 (5)0.0010 (9)0.0015 (7)
Zn30.0131 (7)0.0123 (7)0.0190 (10)0.0011 (5)0.0028 (7)0.0005 (7)
Zn40.0164 (8)0.0136 (8)0.0160 (9)0.0008 (5)0.0021 (7)0.0017 (7)
Zn50.0180 (8)0.0053 (6)0.0306 (12)0.0026 (5)0.0080 (8)0.0022 (8)
Zn60.0150 (9)0.0150 (9)0.0202 (19)0.0000.0000.000
Si10.0121 (14)0.0123 (14)0.0130 (13)0.0007 (11)0.0018 (12)0.0053 (12)
Si20.0140 (17)0.0242 (19)0.021 (2)0.0042 (15)0.0059 (14)0.0047 (15)
Si30.0201 (17)0.0195 (16)0.019 (2)0.0029 (13)0.0056 (15)0.0039 (15)
Si40.0224 (19)0.022 (2)0.030 (2)0.0065 (15)0.0051 (17)0.0019 (18)
Si50.0112 (14)0.0052 (13)0.0214 (16)0.0040 (10)0.0012 (13)0.0020 (12)
Si60.0168 (17)0.0157 (16)0.0173 (18)0.0010 (13)0.0025 (14)0.0051 (13)
Si70.0167 (17)0.0227 (19)0.0154 (19)0.0012 (14)0.0002 (14)0.0016 (14)
Si80.0107 (14)0.0120 (14)0.022 (2)0.0015 (11)0.0006 (13)0.0001 (13)
Si90.0092 (14)0.0148 (15)0.0215 (19)0.0021 (11)0.0002 (12)0.0028 (13)
Geometric parameters (Å, º) top
Ca1—O32.320 (14)Si5—O181.604 (11)
Ca1—O42.337 (10)Si5—O6viii1.689 (9)
Ca1—O2i2.399 (11)Si5—O191.690 (10)
Ca1—O7ii2.480 (10)Si6—O231.525 (12)
Ca1—O26iii2.624 (14)Si6—O211.640 (17)
Ca1—O24ii2.638 (10)Si6—O71.644 (10)
Ca1—O21iii2.792 (15)Si6—O221.655 (13)
Ca1—Si12.980 (5)Si7—O261.541 (16)
Ca2—O102.371 (10)Si7—O251.573 (11)
Ca2—O11i2.477 (11)Si7—O71.654 (11)
Ca2—O9iv2.497 (13)Si7—O241.694 (10)
Ca2—O12iv2.501 (10)Si8—O271.563 (10)
Ca2—O92.586 (13)Si8—O281.622 (9)
Ca2—O5iv2.65 (2)Si8—O291.662 (10)
Ca2—O13v2.669 (12)Si8—O81.669 (8)
Ca2—O11v2.736 (10)Si9—O321.583 (10)
Ca3—O162.367 (10)Si9—O311.585 (10)
Ca3—O2vi2.375 (11)Si9—O301.650 (9)
Ca3—O4vii2.399 (10)Si9—O81.669 (8)
Ca3—O17i2.425 (10)O1—Si1viii1.639 (7)
Ca3—O152.439 (10)O1—Ca3ix2.533 (13)
Ca3—O1iv2.533 (13)O1—Ca3ii2.533 (13)
Ca3—O2v3.039 (11)O2—Ca3iii2.375 (11)
Ca3—Si43.060 (5)O2—Ca1xxi2.399 (11)
Ca4—O232.306 (12)O2—Ca3xi3.039 (11)
Ca4—O222.423 (13)O3—Zn2ix1.880 (14)
Ca4—O5vii2.43 (2)O3—Co2ix1.880 (14)
Ca4—O21i2.489 (16)O4—Zn5ii1.930 (10)
Ca4—O10vii2.525 (11)O4—Co5ii1.930 (10)
Ca4—O11vi2.615 (10)O4—Ca3ii2.399 (10)
Ca4—O13vi2.874 (12)O5—Ca4ii2.43 (2)
Ca4—Si62.959 (6)O5—Ca2ix2.65 (2)
Ca5—O282.298 (8)O7—Ca1vii2.480 (10)
Ca5—O8vii2.407 (8)O7—Ca9iv2.574 (10)
Ca5—O31vi2.421 (9)O8—Ca5ii2.407 (8)
Ca5—O27i2.439 (8)O8—Ca8xiv2.753 (8)
Ca5—O292.463 (9)O6—Si5viii1.689 (9)
Ca5—O32vii2.524 (10)O6—Ca7vii2.363 (11)
Ca5—Si82.999 (5)O6—Ca6iv2.583 (11)
Ca5—O27vi3.091 (8)O24—Zn5xxi1.954 (10)
Ca6—O32viii2.400 (10)O24—Co5xxi1.954 (10)
Ca6—O15ix2.488 (10)O24—Ca8viii2.374 (10)
Ca6—O31x2.495 (9)O24—Ca1vii2.638 (10)
Ca6—O17xi2.542 (10)O18—Ca9xxi2.502 (10)
Ca6—O30viii2.566 (9)O18—Ca7xvii2.545 (11)
Ca6—O6ix2.583 (11)O18—Ca6xxii2.754 (11)
Ca6—O20xii2.657 (10)O26—Ca8xxiii2.547 (15)
Ca6—O18xiii2.754 (11)O26—Ca1vi2.624 (14)
Ca7—O14viii2.316 (12)O26—Ca9v2.722 (14)
Ca7—O6ii2.363 (11)O21—Ca4xxi2.489 (16)
Ca7—O12viii2.419 (10)O21—Ca9v2.649 (15)
Ca7—O13x2.431 (13)O21—Ca1vi2.792 (15)
Ca7—O19xiv2.458 (10)O31—Ca5iii2.421 (9)
Ca7—O18xv2.545 (11)O31—Ca6xxiii2.495 (9)
Ca7—Si3viii3.028 (6)O31—Ca8xv2.968 (9)
Ca7—O17iii3.050 (10)O27—Ca5xxi2.439 (8)
Ca8—O29xvi2.356 (9)O27—Ca8xv2.471 (8)
Ca8—O24viii2.374 (10)O27—Ca5iii3.091 (8)
Ca8—O27xvii2.471 (8)O32—Zn3ii1.955 (9)
Ca8—O26x2.547 (15)O32—Co3ii1.955 (9)
Ca8—O25viii2.543 (10)O32—Ca6viii2.400 (10)
Ca8—O30xvi2.547 (8)O32—Ca5ii2.524 (10)
Ca8—O8xvi2.753 (8)O20—Zn3xxiii1.909 (10)
Ca8—O31xvii2.968 (9)O20—Co3xxiii1.909 (10)
Ca9—O25ix2.419 (10)O20—Ca6xxiv2.657 (10)
Ca9—O192.423 (9)O15—Zn5xxi1.886 (10)
Ca9—O202.467 (10)O15—Co5xxi1.886 (10)
Ca9—O18i2.502 (10)O15—Ca6iv2.488 (10)
Ca9—O22ix2.566 (13)O30—Zn5ii1.967 (8)
Ca9—O7ix2.574 (10)O30—Co5ii1.967 (8)
Ca9—O21xi2.649 (15)O30—Ca8xiv2.547 (8)
Ca9—O26xi2.722 (14)O30—Ca6viii2.566 (9)
Co1—O9xviii2.011 (13)O25—Zn3vii1.948 (10)
Co1—O9iv2.011 (13)O25—Co3vii1.948 (10)
Co1—O9i2.011 (13)O25—Ca9iv2.419 (10)
Co1—O9ix2.011 (13)O25—Ca8viii2.543 (10)
Co2—O3iv1.880 (14)O13—Ca7xxiii2.431 (13)
Co2—O23xix1.929 (11)O13—Ca2xi2.669 (12)
Co2—O16i1.934 (10)O13—Ca4iii2.874 (12)
Co2—O14iv1.952 (11)O19—Zn4xxiii1.932 (9)
Co3—O20x1.909 (10)O19—Co4xxiii1.932 (9)
Co3—O29i1.945 (9)O19—Ca7xvi2.458 (10)
Co3—O25ii1.948 (10)O11—Ca2xxi2.477 (11)
Co3—O32vii1.955 (10)O11—Ca4iii2.615 (10)
Co4—O19x1.932 (9)O11—Ca2xi2.736 (10)
Co4—O22ii1.938 (13)O17—Ca3xxi2.425 (10)
Co4—O10i1.962 (10)O17—Ca6v2.542 (10)
Co4—O12iv1.977 (10)O17—Ca7vi3.050 (10)
Co5—O15i1.886 (10)O12—Zn4ix1.977 (10)
Co5—O4vii1.930 (10)O12—Co4ix1.977 (10)
Co5—O24i1.954 (10)O12—Ca7viii2.419 (10)
Co5—O30vii1.967 (8)O12—Ca2ix2.501 (10)
Co6—O28i1.961 (8)O29—Zn3xxi1.945 (9)
Co6—O28xx1.961 (8)O29—Co3xxi1.945 (9)
Co6—O28ii1.961 (8)O29—Ca8xiv2.356 (9)
Co6—O28vii1.961 (8)O10—Zn4xxi1.962 (10)
Si1—O41.616 (10)O10—Co4xxi1.962 (10)
Si1—O31.626 (14)O10—Ca4ii2.525 (10)
Si1—O11.639 (8)O28—Zn6xxi1.961 (8)
Si1—O21.658 (11)O28—Co6xxi1.961 (8)
Si2—O91.563 (14)O16—Zn2xxi1.934 (10)
Si2—O111.602 (12)O16—Co2xxi1.934 (10)
Si2—O51.656 (18)O22—Zn4vii1.938 (13)
Si2—O101.667 (11)O22—Co4vii1.938 (13)
Si3—O131.543 (14)O22—Ca9iv2.566 (13)
Si3—O141.660 (12)O9—Zn1xxi2.011 (13)
Si3—O121.661 (11)O9—Co1xxi2.011 (13)
Si3—O51.685 (18)O9—Ca2ix2.497 (13)
Si4—O161.568 (10)O23—Zn2xxv1.929 (11)
Si4—O171.594 (11)O23—Co2xxv1.929 (11)
Si4—O61.664 (9)O14—Zn2ix1.952 (11)
Si4—O151.695 (11)O14—Co2ix1.952 (11)
Si5—O201.578 (10)O14—Ca7viii2.316 (12)
O3—Ca1—O465.4 (4)O1—Si1—O2111.3 (7)
O3—Ca1—O2i85.2 (4)O9—Si2—O11119.3 (7)
O4—Ca1—O2i75.7 (3)O9—Si2—O5103.8 (9)
O3—Ca1—O7ii138.7 (4)O11—Si2—O5110.1 (9)
O4—Ca1—O7ii155.9 (4)O9—Si2—O10104.2 (7)
O2i—Ca1—O7ii104.1 (3)O11—Si2—O10119.3 (5)
O3—Ca1—O26iii109.9 (5)O5—Si2—O1097.0 (8)
O4—Ca1—O26iii86.6 (4)O13—Si3—O14117.7 (7)
O2i—Ca1—O26iii149.5 (4)O13—Si3—O12120.9 (6)
O7ii—Ca1—O26iii82.2 (4)O14—Si3—O12102.0 (6)
O3—Ca1—O24ii159.7 (4)O13—Si3—O5112.3 (9)
O4—Ca1—O24ii94.8 (4)O14—Si3—O5103.2 (9)
O2i—Ca1—O24ii85.6 (3)O12—Si3—O597.7 (8)
O7ii—Ca1—O24ii61.4 (3)O16—Si4—O17118.0 (6)
O26iii—Ca1—O24ii71.2 (4)O16—Si4—O6107.2 (6)
O3—Ca1—O21iii76.3 (5)O17—Si4—O6113.4 (6)
O4—Ca1—O21iii122.1 (4)O16—Si4—O15102.2 (5)
O2i—Ca1—O21iii143.2 (4)O17—Si4—O15112.0 (6)
O7ii—Ca1—O21iii72.7 (4)O6—Si4—O15102.4 (5)
O26iii—Ca1—O21iii67.3 (4)O20—Si5—O18116.4 (6)
O24ii—Ca1—O21iii120.7 (4)O20—Si5—O6viii104.7 (5)
O3—Ca1—Si132.8 (3)O18—Si5—O6viii111.5 (5)
O4—Ca1—Si132.6 (2)O20—Si5—O19105.5 (5)
O2i—Ca1—Si176.9 (3)O18—Si5—O19118.8 (6)
O7ii—Ca1—Si1171.5 (3)O6viii—Si5—O1997.5 (5)
O26iii—Ca1—Si1101.3 (3)O23—Si6—O21116.2 (7)
O24ii—Ca1—Si1127.1 (3)O23—Si6—O7115.1 (6)
O21iii—Ca1—Si1101.4 (3)O21—Si6—O7107.9 (7)
O10—Ca2—O11i74.0 (3)O23—Si6—O22105.0 (6)
O10—Ca2—O9iv151.9 (4)O21—Si6—O22114.6 (7)
O11i—Ca2—O9iv85.5 (4)O7—Si6—O2296.6 (6)
O10—Ca2—O12iv91.3 (4)O26—Si7—O25117.8 (7)
O11i—Ca2—O12iv83.3 (3)O26—Si7—O7109.8 (7)
O9iv—Ca2—O12iv105.4 (4)O25—Si7—O7102.3 (5)
O10—Ca2—O961.7 (4)O26—Si7—O24117.5 (7)
O11i—Ca2—O972.7 (4)O25—Si7—O24104.7 (5)
O9iv—Ca2—O994.2 (6)O7—Si7—O24102.7 (5)
O12iv—Ca2—O9147.6 (4)O27—Si8—O28119.6 (5)
O10—Ca2—O5iv147.0 (4)O27—Si8—O29113.3 (5)
O11i—Ca2—O5iv111.6 (6)O28—Si8—O29104.5 (5)
O9iv—Ca2—O5iv58.9 (5)O27—Si8—O8111.5 (5)
O12iv—Ca2—O5iv58.5 (4)O28—Si8—O8103.8 (4)
O9—Ca2—O5iv151.2 (5)O29—Si8—O8102.3 (5)
O10—Ca2—O13v82.5 (4)O32—Si9—O31114.9 (5)
O11i—Ca2—O13v143.3 (3)O32—Si9—O30105.4 (5)
O9iv—Ca2—O13v124.4 (4)O31—Si9—O30117.7 (5)
O12iv—Ca2—O13v69.3 (3)O32—Si9—O8104.2 (5)
O9—Ca2—O13v119.8 (4)O31—Si9—O8110.8 (5)
O5iv—Ca2—O13v74.7 (5)O30—Si9—O8102.4 (5)
O10—Ca2—O11v118.6 (4)Si1viii—O1—Si1139.7 (12)
O11i—Ca2—O11v145.8 (4)Si1viii—O1—Ca3ix94.0 (3)
O9iv—Ca2—O11v69.8 (4)Si1—O1—Ca3ix112.5 (4)
O12iv—Ca2—O11v125.1 (3)Si1viii—O1—Ca3ii112.5 (4)
O9—Ca2—O11v85.5 (4)Si1—O1—Ca3ii94.0 (3)
O5iv—Ca2—O11v76.0 (5)Ca3ix—O1—Ca3ii97.8 (6)
O13v—Ca2—O11v70.6 (4)Si1—O2—Ca3iii121.7 (6)
O16—Ca3—O2vi108.0 (4)Si1—O2—Ca1xxi121.8 (5)
O16—Ca3—O4vii159.3 (4)Ca3iii—O2—Ca1xxi102.5 (4)
O2vi—Ca3—O4vii75.0 (3)Si1—O2—Ca3xi108.2 (5)
O16—Ca3—O17i85.2 (3)Ca3iii—O2—Ca3xi88.8 (3)
O2vi—Ca3—O17i148.4 (4)Ca1xxi—O2—Ca3xi108.6 (4)
O4vii—Ca3—O17i83.1 (3)Si1—O3—Zn2ix123.5 (8)
O16—Ca3—O1563.8 (3)Si1—O3—Co2ix123.5 (8)
O2vi—Ca3—O1585.7 (3)Zn2ix—O3—Co2ix0.00 (13)
O4vii—Ca3—O1596.6 (4)Si1—O3—Ca196.5 (6)
O17i—Ca3—O1574.3 (3)Zn2ix—O3—Ca1137.0 (7)
O16—Ca3—O1iv137.9 (3)Co2ix—O3—Ca1137.0 (7)
O2vi—Ca3—O1iv82.0 (4)Si1—O4—Zn5ii119.4 (6)
O4vii—Ca3—O1iv62.4 (3)Si1—O4—Co5ii119.4 (6)
O17i—Ca3—O1iv107.8 (4)Zn5ii—O4—Co5ii0.00 (19)
O15—Ca3—O1iv157.8 (3)Si1—O4—Ca196.1 (4)
O16—Ca3—O2v75.3 (3)Zn5ii—O4—Ca1118.0 (4)
O2vi—Ca3—O2v70.1 (4)Co5ii—O4—Ca1118.0 (4)
O4vii—Ca3—O2v123.6 (3)Si1—O4—Ca3ii99.7 (5)
O17i—Ca3—O2v141.5 (3)Zn5ii—O4—Ca3ii116.5 (4)
O15—Ca3—O2v122.6 (3)Co5ii—O4—Ca3ii116.5 (4)
O1iv—Ca3—O2v70.0 (3)Ca1—O4—Ca3ii103.6 (4)
O16—Ca3—Si430.3 (2)Si2—O5—Si3135.6 (15)
O2vi—Ca3—Si499.7 (3)Si2—O5—Ca4ii103.0 (9)
O4vii—Ca3—Si4129.6 (3)Si3—O5—Ca4ii117.4 (9)
O17i—Ca3—Si477.0 (3)Si2—O5—Ca2ix94.3 (8)
O15—Ca3—Si433.6 (2)Si3—O5—Ca2ix98.5 (8)
O1iv—Ca3—Si4168.0 (2)Ca4ii—O5—Ca2ix96.1 (8)
O2v—Ca3—Si499.3 (2)Si6—O7—Si7138.5 (7)
O23—Ca4—O2264.4 (4)Si6—O7—Ca1vii113.6 (5)
O23—Ca4—O5vii139.9 (5)Si7—O7—Ca1vii101.2 (5)
O22—Ca4—O5vii155.6 (5)Si6—O7—Ca9iv103.0 (4)
O23—Ca4—O21i85.8 (5)Si7—O7—Ca9iv94.4 (4)
O22—Ca4—O21i74.7 (5)Ca1vii—O7—Ca9iv96.5 (4)
O5vii—Ca4—O21i104.1 (6)Si8—O8—Si9135.7 (5)
O23—Ca4—O10vii159.9 (4)Si8—O8—Ca5ii126.3 (4)
O22—Ca4—O10vii95.5 (4)Si9—O8—Ca5ii96.9 (3)
O5vii—Ca4—O10vii60.2 (5)Si8—O8—Ca8xiv90.9 (3)
O21i—Ca4—O10vii88.7 (4)Si9—O8—Ca8xiv95.4 (3)
O23—Ca4—O11vi108.2 (4)Ca5ii—O8—Ca8xiv94.7 (3)
O22—Ca4—O11vi87.9 (4)Si4—O6—Si5viii134.8 (7)
O5vii—Ca4—O11vi82.0 (5)Si4—O6—Ca7vii119.3 (5)
O21i—Ca4—O11vi150.6 (4)Si5viii—O6—Ca7vii100.8 (4)
O10vii—Ca4—O11vi69.2 (3)Si4—O6—Ca6iv96.4 (5)
O23—Ca4—O13vi73.7 (4)Si5viii—O6—Ca6iv98.0 (4)
O22—Ca4—O13vi122.4 (4)Ca7vii—O6—Ca6iv97.9 (4)
O5vii—Ca4—O13vi74.4 (6)Si7—O24—Zn5xxi114.1 (5)
O21i—Ca4—O13vi140.2 (5)Si7—O24—Co5xxi114.1 (5)
O10vii—Ca4—O13vi121.1 (4)Zn5xxi—O24—Co5xxi0.00 (13)
O11vi—Ca4—O13vi69.2 (4)Si7—O24—Ca8viii97.1 (4)
O23—Ca4—Si630.6 (3)Zn5xxi—O24—Ca8viii126.7 (4)
O22—Ca4—Si634.0 (3)Co5xxi—O24—Ca8viii126.7 (4)
O5vii—Ca4—Si6170.4 (4)Si7—O24—Ca1vii94.2 (4)
O21i—Ca4—Si676.6 (4)Zn5xxi—O24—Ca1vii112.2 (4)
O10vii—Ca4—Si6129.4 (3)Co5xxi—O24—Ca1vii112.2 (4)
O11vi—Ca4—Si6102.1 (3)Ca8viii—O24—Ca1vii107.0 (4)
O13vi—Ca4—Si698.8 (3)Si5—O18—Ca9xxi121.6 (5)
O28—Ca5—O8vii133.4 (3)Si5—O18—Ca7xvii117.0 (5)
O28—Ca5—O31vi106.7 (3)Ca9xxi—O18—Ca7xvii101.9 (4)
O8vii—Ca5—O31vi89.4 (3)Si5—O18—Ca6xxii116.7 (6)
O28—Ca5—O27i88.1 (3)Ca9xxi—O18—Ca6xxii104.6 (4)
O8vii—Ca5—O27i99.6 (3)Ca7xvii—O18—Ca6xxii89.4 (3)
O31vi—Ca5—O27i149.5 (3)Si7—O26—Ca8xxiii122.5 (8)
O28—Ca5—O2966.0 (3)Si7—O26—Ca1vi117.2 (7)
O8vii—Ca5—O29160.0 (3)Ca8xxiii—O26—Ca1vi102.5 (5)
O31vi—Ca5—O2988.2 (3)Si7—O26—Ca9v119.1 (7)
O27i—Ca5—O2973.4 (3)Ca8xxiii—O26—Ca9v99.9 (5)
O28—Ca5—O32vii163.3 (3)Ca1vi—O26—Ca9v89.7 (5)
O8vii—Ca5—O32vii62.6 (3)Si6—O21—Ca4xxi116.5 (8)
O31vi—Ca5—O32vii74.4 (3)Si6—O21—Ca9v122.3 (8)
O27i—Ca5—O32vii84.0 (3)Ca4xxi—O21—Ca9v103.7 (6)
O29—Ca5—O32vii97.6 (3)Si6—O21—Ca1vi111.6 (7)
O28—Ca5—Si832.4 (2)Ca4xxi—O21—Ca1vi111.4 (6)
O8vii—Ca5—Si8165.24 (19)Ca9v—O21—Ca1vi87.7 (5)
O31vi—Ca5—Si899.3 (2)Si9—O31—Ca5iii118.2 (5)
O27i—Ca5—Si878.9 (2)Si9—O31—Ca6xxiii124.8 (5)
O29—Ca5—Si833.6 (2)Ca5iii—O31—Ca6xxiii104.2 (3)
O32vii—Ca5—Si8131.2 (2)Si9—O31—Ca8xv112.2 (4)
O28—Ca5—O27vi73.9 (3)Ca5iii—O31—Ca8xv89.2 (3)
O8vii—Ca5—O27vi71.9 (2)Ca6xxiii—O31—Ca8xv101.4 (3)
O31vi—Ca5—O27vi69.1 (3)Si8—O27—Ca5xxi119.8 (4)
O27i—Ca5—O27vi141.4 (3)Si8—O27—Ca8xv126.0 (5)
O29—Ca5—O27vi125.3 (3)Ca5xxi—O27—Ca8xv103.4 (3)
O32vii—Ca5—O27vi120.8 (3)Si8—O27—Ca5iii106.3 (4)
Si8—Ca5—O27vi99.94 (18)Ca5xxi—O27—Ca5iii109.9 (3)
O32viii—Ca6—O15ix149.8 (3)Ca8xv—O27—Ca5iii85.5 (2)
O32viii—Ca6—O31x75.3 (3)Si9—O32—Zn3ii117.7 (6)
O15ix—Ca6—O31x84.7 (3)Si9—O32—Co3ii117.7 (6)
O32viii—Ca6—O17xi115.3 (4)Zn3ii—O32—Co3ii0.00 (12)
O15ix—Ca6—O17xi71.4 (3)Si9—O32—Ca6viii99.8 (5)
O31x—Ca6—O17xi146.8 (3)Zn3ii—O32—Ca6viii122.5 (4)
O32viii—Ca6—O30viii62.3 (3)Co3ii—O32—Ca6viii122.5 (4)
O15ix—Ca6—O30viii91.0 (3)Si9—O32—Ca5ii94.8 (4)
O31x—Ca6—O30viii74.7 (3)Zn3ii—O32—Ca5ii113.7 (4)
O17xi—Ca6—O30viii82.8 (3)Co3ii—O32—Ca5ii113.7 (4)
O32viii—Ca6—O6ix146.5 (3)Ca6viii—O32—Ca5ii103.9 (4)
O15ix—Ca6—O6ix62.1 (3)Si5—O20—Zn3xxiii117.3 (6)
O31x—Ca6—O6ix110.7 (3)Si5—O20—Co3xxiii117.3 (6)
O17xi—Ca6—O6ix78.4 (3)Zn3xxiii—O20—Co3xxiii0.00 (13)
O30viii—Ca6—O6ix151.0 (3)Si5—O20—Ca995.4 (5)
O32viii—Ca6—O20xii90.8 (3)Zn3xxiii—O20—Ca9118.0 (4)
O15ix—Ca6—O20xii108.3 (3)Co3xxiii—O20—Ca9118.0 (4)
O31x—Ca6—O20xii80.9 (3)Si5—O20—Ca6xxiv98.1 (4)
O17xi—Ca6—O20xii127.8 (3)Zn3xxiii—O20—Ca6xxiv115.9 (4)
O30viii—Ca6—O20xii147.3 (3)Co3xxiii—O20—Ca6xxiv115.9 (4)
O6ix—Ca6—O20xii59.2 (3)Ca9—O20—Ca6xxiv108.6 (4)
O32viii—Ca6—O18xiii80.3 (3)Si4—O15—Zn5xxi113.9 (6)
O15ix—Ca6—O18xiii128.1 (3)Si4—O15—Co5xxi113.9 (6)
O31x—Ca6—O18xiii140.1 (3)Zn5xxi—O15—Co5xxi0.0 (2)
O17xi—Ca6—O18xiii72.6 (3)Si4—O15—Ca393.8 (4)
O30viii—Ca6—O18xiii120.1 (3)Zn5xxi—O15—Ca3118.5 (4)
O6ix—Ca6—O18xiii75.0 (3)Co5xxi—O15—Ca3118.5 (4)
O20xii—Ca6—O18xiii68.3 (3)Si4—O15—Ca6iv99.1 (4)
O14viii—Ca7—O6ii135.6 (4)Zn5xxi—O15—Ca6iv120.0 (4)
O14viii—Ca7—O12viii66.0 (4)Co5xxi—O15—Ca6iv120.0 (4)
O6ii—Ca7—O12viii158.4 (3)Ca3—O15—Ca6iv106.9 (4)
O14viii—Ca7—O13x83.0 (4)Si9—O30—Zn5ii117.7 (5)
O6ii—Ca7—O13x103.5 (4)Si9—O30—Co5ii117.7 (5)
O12viii—Ca7—O13x74.7 (4)Zn5ii—O30—Co5ii0.00 (12)
O14viii—Ca7—O19xiv159.8 (4)Si9—O30—Ca8xiv103.9 (4)
O6ii—Ca7—O19xiv63.6 (3)Zn5ii—O30—Ca8xiv116.7 (3)
O12viii—Ca7—O19xiv94.9 (3)Co5ii—O30—Ca8xiv116.7 (3)
O13x—Ca7—O19xiv85.9 (4)Si9—O30—Ca6viii91.7 (4)
O14viii—Ca7—O18xv110.8 (4)Zn5ii—O30—Ca6viii112.1 (3)
O6ii—Ca7—O18xv82.9 (3)Co5ii—O30—Ca6viii112.1 (3)
O12viii—Ca7—O18xv89.8 (3)Ca8xiv—O30—Ca6viii112.0 (3)
O13x—Ca7—O18xv153.3 (4)Si7—O25—Zn3vii117.0 (6)
O19xiv—Ca7—O18xv73.6 (3)Si7—O25—Co3vii117.0 (6)
O14viii—Ca7—Si3viii32.9 (3)Zn3vii—O25—Co3vii0.00 (12)
O6ii—Ca7—Si3viii168.4 (3)Si7—O25—Ca9iv102.8 (5)
O12viii—Ca7—Si3viii33.2 (2)Zn3vii—O25—Ca9iv117.3 (4)
O13x—Ca7—Si3viii78.5 (3)Co3vii—O25—Ca9iv117.3 (4)
O19xiv—Ca7—Si3viii128.0 (2)Si7—O25—Ca8viii94.0 (5)
O18xv—Ca7—Si3viii100.5 (3)Zn3vii—O25—Ca8viii114.0 (4)
O14viii—Ca7—O17iii74.8 (4)Co3vii—O25—Ca8viii114.0 (4)
O6ii—Ca7—O17iii72.3 (3)Ca9iv—O25—Ca8viii108.7 (4)
O12viii—Ca7—O17iii123.4 (3)Si3—O13—Ca7xxiii121.0 (7)
O13x—Ca7—O17iii139.1 (4)Si3—O13—Ca2xi117.8 (6)
O19xiv—Ca7—O17iii123.7 (3)Ca7xxiii—O13—Ca2xi103.5 (4)
O18xv—Ca7—O17iii67.6 (3)Si3—O13—Ca4iii112.1 (6)
Si3viii—Ca7—O17iii98.6 (2)Ca7xxiii—O13—Ca4iii111.1 (5)
O29xvi—Ca8—O24viii153.2 (3)Ca2xi—O13—Ca4iii86.0 (4)
O29xvi—Ca8—O27xvii74.7 (3)Si5—O19—Zn4xxiii115.6 (5)
O24viii—Ca8—O27xvii115.5 (3)Si5—O19—Co4xxiii115.6 (5)
O29xvi—Ca8—O26x82.2 (4)Zn4xxiii—O19—Co4xxiii0.00 (14)
O24viii—Ca8—O26x76.9 (4)Si5—O19—Ca994.1 (4)
O27xvii—Ca8—O26x146.5 (4)Zn4xxiii—O19—Ca9122.1 (4)
O29xvi—Ca8—O25viii95.0 (3)Co4xxiii—O19—Ca9122.1 (4)
O24viii—Ca8—O25viii63.4 (3)Si5—O19—Ca7xvi97.2 (4)
O27xvii—Ca8—O25viii83.8 (3)Zn4xxiii—O19—Ca7xvi116.3 (4)
O26x—Ca8—O25viii74.3 (4)Co4xxiii—O19—Ca7xvi116.3 (4)
O29xvi—Ca8—O30xvi104.6 (3)Ca9—O19—Ca7xvi106.8 (4)
O24viii—Ca8—O30xvi89.6 (3)Si2—O11—Ca2xxi121.5 (6)
O27xvii—Ca8—O30xvi125.5 (3)Si2—O11—Ca4iii116.5 (5)
O26x—Ca8—O30xvi83.4 (4)Ca2xxi—O11—Ca4iii103.4 (4)
O25viii—Ca8—O30xvi148.0 (3)Si2—O11—Ca2xi115.4 (5)
O29xvi—Ca8—O8xvi60.4 (3)Ca2xxi—O11—Ca2xi105.0 (4)
O24viii—Ca8—O8xvi143.8 (3)Ca4iii—O11—Ca2xi90.0 (3)
O27xvii—Ca8—O8xvi77.5 (3)Si4—O17—Ca3xxi120.7 (5)
O26x—Ca8—O8xvi111.7 (4)Si4—O17—Ca6v123.8 (5)
O25viii—Ca8—O8xvi152.2 (3)Ca3xxi—O17—Ca6v105.6 (4)
O30xvi—Ca8—O8xvi58.3 (2)Si4—O17—Ca7vi107.3 (5)
O29xvi—Ca8—O31xvii126.3 (3)Ca3xxi—O17—Ca7vi109.3 (4)
O24viii—Ca8—O31xvii80.0 (3)Ca6v—O17—Ca7vi83.2 (3)
O27xvii—Ca8—O31xvii70.7 (2)Si3—O12—Zn4ix111.6 (6)
O26x—Ca8—O31xvii142.5 (4)Si3—O12—Co4ix111.6 (6)
O25viii—Ca8—O31xvii120.0 (3)Zn4ix—O12—Co4ix0.00 (14)
O30xvi—Ca8—O31xvii67.2 (3)Si3—O12—Ca7viii94.0 (4)
O8xvi—Ca8—O31xvii72.7 (2)Zn4ix—O12—Ca7viii114.3 (4)
O25ix—Ca9—O19153.2 (4)Co4ix—O12—Ca7viii114.3 (4)
O25ix—Ca9—O2094.4 (4)Si3—O12—Ca2ix105.2 (5)
O19—Ca9—O2064.3 (3)Zn4ix—O12—Ca2ix119.4 (4)
O25ix—Ca9—O18i84.3 (4)Co4ix—O12—Ca2ix119.4 (4)
O19—Ca9—O18i75.0 (3)Ca7viii—O12—Ca2ix109.1 (4)
O20—Ca9—O18i75.3 (3)Si8—O29—Zn3xxi114.6 (5)
O25ix—Ca9—O22ix105.4 (4)Si8—O29—Co3xxi114.6 (5)
O19—Ca9—O22ix89.0 (4)Zn3xxi—O29—Co3xxi0.00 (13)
O20—Ca9—O22ix149.0 (4)Si8—O29—Ca8xiv106.3 (4)
O18i—Ca9—O22ix83.0 (4)Zn3xxi—O29—Ca8xiv122.0 (4)
O25ix—Ca9—O7ix60.4 (3)Co3xxi—O29—Ca8xiv122.0 (4)
O19—Ca9—O7ix143.4 (3)Si8—O29—Ca591.2 (4)
O20—Ca9—O7ix152.1 (3)Zn3xxi—O29—Ca5112.0 (4)
O18i—Ca9—O7ix110.8 (3)Co3xxi—O29—Ca5112.0 (4)
O22ix—Ca9—O7ix57.3 (4)Ca8xiv—O29—Ca5106.1 (4)
O25ix—Ca9—O21xi124.2 (4)Si2—O10—Zn4xxi113.8 (6)
O19—Ca9—O21xi81.7 (4)Si2—O10—Co4xxi113.8 (6)
O20—Ca9—O21xi118.0 (4)Zn4xxi—O10—Co4xxi0.00 (16)
O18i—Ca9—O21xi144.2 (5)Si2—O10—Ca298.9 (5)
O22ix—Ca9—O21xi69.7 (4)Zn4xxi—O10—Ca2122.5 (4)
O7ix—Ca9—O21xi73.7 (4)Co4xxi—O10—Ca2122.5 (4)
O25ix—Ca9—O26xi73.2 (4)Si2—O10—Ca4ii99.1 (5)
O19—Ca9—O26xi116.8 (4)Zn4xxi—O10—Ca4ii110.3 (4)
O20—Ca9—O26xi82.9 (4)Co4xxi—O10—Ca4ii110.3 (4)
O18i—Ca9—O26xi147.3 (5)Ca2—O10—Ca4ii109.4 (4)
O22ix—Ca9—O26xi125.4 (4)Si8—O28—Zn6xxi119.2 (4)
O7ix—Ca9—O26xi78.6 (4)Si8—O28—Co6xxi119.2 (4)
O21xi—Ca9—O26xi68.0 (4)Zn6xxi—O28—Co6xxi0.0
O9xviii—Co1—O9iv107.0 (4)Si8—O28—Ca598.3 (4)
O9xviii—Co1—O9i114.6 (8)Zn6xxi—O28—Ca5141.4 (4)
O9iv—Co1—O9i107.0 (4)Co6xxi—O28—Ca5141.4 (4)
O9xviii—Co1—O9ix107.0 (4)Si4—O16—Zn2xxi119.3 (6)
O9iv—Co1—O9ix114.6 (8)Si4—O16—Co2xxi119.3 (6)
O9i—Co1—O9ix107.0 (4)Zn2xxi—O16—Co2xxi0.00 (14)
O3iv—Co2—O23xix103.0 (5)Si4—O16—Ca3100.1 (5)
O3iv—Co2—O16i104.2 (5)Zn2xxi—O16—Ca3137.5 (5)
O23xix—Co2—O16i124.5 (5)Co2xxi—O16—Ca3137.5 (5)
O3iv—Co2—O14iv124.0 (6)Si6—O22—Zn4vii115.9 (7)
O23xix—Co2—O14iv98.3 (5)Si6—O22—Co4vii115.9 (7)
O16i—Co2—O14iv104.9 (4)Zn4vii—O22—Co4vii0.00 (18)
O20x—Co3—O29i110.7 (4)Si6—O22—Ca491.1 (6)
O20x—Co3—O25ii108.8 (4)Zn4vii—O22—Ca4115.3 (6)
O29i—Co3—O25ii106.6 (4)Co4vii—O22—Ca4115.3 (6)
O20x—Co3—O32vii106.8 (4)Si6—O22—Ca9iv103.0 (6)
O29i—Co3—O32vii111.6 (4)Zn4vii—O22—Ca9iv119.3 (6)
O25ii—Co3—O32vii112.3 (4)Co4vii—O22—Ca9iv119.3 (6)
O19x—Co4—O22ii107.0 (4)Ca4—O22—Ca9iv108.2 (5)
O19x—Co4—O10i109.5 (4)Si2—O9—Zn1xxi117.8 (8)
O22ii—Co4—O10i115.1 (5)Si2—O9—Co1xxi117.8 (8)
O19x—Co4—O12iv111.9 (4)Zn1xxi—O9—Co1xxi0.0
O22ii—Co4—O12iv108.6 (5)Si2—O9—Ca2ix103.0 (6)
O10i—Co4—O12iv104.8 (4)Zn1xxi—O9—Ca2ix117.0 (6)
O15i—Co5—O4vii108.2 (4)Co1xxi—O9—Ca2ix117.0 (6)
O15i—Co5—O24i105.9 (4)Si2—O9—Ca293.5 (6)
O4vii—Co5—O24i111.3 (4)Zn1xxi—O9—Ca2113.7 (6)
O15i—Co5—O30vii112.7 (3)Co1xxi—O9—Ca2113.7 (6)
O4vii—Co5—O30vii113.6 (4)Ca2ix—O9—Ca2109.0 (5)
O24i—Co5—O30vii104.8 (4)Si6—O23—Zn2xxv121.3 (7)
O28i—Co6—O28xx127.7 (4)Si6—O23—Co2xxv121.3 (7)
O28i—Co6—O28ii101.20 (17)Zn2xxv—O23—Co2xxv0.00 (13)
O28xx—Co6—O28ii101.20 (17)Si6—O23—Ca499.1 (6)
O28i—Co6—O28vii101.20 (17)Zn2xxv—O23—Ca4139.0 (6)
O28xx—Co6—O28vii101.20 (17)Co2xxv—O23—Ca4139.0 (6)
O28ii—Co6—O28vii127.7 (4)Si3—O14—Zn2ix119.0 (7)
O4—Si1—O3101.7 (6)Si3—O14—Co2ix119.0 (7)
O4—Si1—O1103.6 (6)Zn2ix—O14—Co2ix0.00 (16)
O3—Si1—O1110.5 (6)Si3—O14—Ca7viii97.8 (5)
O4—Si1—O2114.1 (6)Zn2ix—O14—Ca7viii137.5 (6)
O3—Si1—O2114.8 (6)Co2ix—O14—Ca7viii137.5 (6)
Symmetry codes: (i) x, y, z1; (ii) y, x+1, z+1; (iii) y, x+1, z+2; (iv) y, x, z+1; (v) y, x, z+2; (vi) y+1, x, z+2; (vii) y+1, x, z+1; (viii) x, y+1, z; (ix) y, x, z+1; (x) x, y+1, z1; (xi) y, x, z+2; (xii) y1, x, z+1; (xiii) y1, x, z+2; (xiv) y+1, x+1, z+1; (xv) y+1, x+1, z+2; (xvi) y1, x+1, z+1; (xvii) y1, x+1, z+2; (xviii) x, y, z1; (xix) x+1, y, z1; (xx) x+1, y+1, z1; (xxi) x, y, z+1; (xxii) y, x+1, z+2; (xxiii) x, y+1, z+1; (xxiv) y, x+1, z+1; (xxv) x+1, y, z+1.
(fz22_190) top
Crystal data top
Ca2·Co0.90O7Si2Zn0.10Dx = 3.311 Mg m3
Mr = 307.91Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P21212Cell parameters from 25736 reflections
a = 23.518 (1) Åθ = 1.7–30.9°
b = 23.518 (1) ŵ = 4.94 mm1
c = 5.0263 (3) ÅT = 190 K
V = 2780.0 (2) Å3Platelet, blue
Z = 180.15 × 0.12 × 0.02 mm
F(000) = 2723
Data collection top
IPDS-II (Stoe)
diffractometer
7239 independent reflections
Radiation source: fine-focus sealed tube5777 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.080
Detector resolution: 6.7 pixels mm-1θmax = 29.0°, θmin = 1.9°
ω–scansh = 3031
Absorption correction: numerical
WinGX GAUSSIAN
k = 3231
Tmin = 0.598, Tmax = 0.907l = 66
22026 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.040P)2 + 1.2P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.053(Δ/σ)max < 0.001
wR(F2) = 0.114Δρmax = 0.84 e Å3
S = 1.10Δρmin = 0.85 e Å3
7239 reflectionsExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
332 parametersExtinction coefficient: 0.00099 (11)
0 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 3076 Friedel pairs
Primary atom site location: isomorphous structure methodsAbsolute structure parameter: 0.001 (18)
Crystal data top
Ca2·Co0.90O7Si2Zn0.10V = 2780.0 (2) Å3
Mr = 307.91Z = 18
Orthorhombic, P21212Mo Kα radiation
a = 23.518 (1) ŵ = 4.94 mm1
b = 23.518 (1) ÅT = 190 K
c = 5.0263 (3) Å0.15 × 0.12 × 0.02 mm
Data collection top
IPDS-II (Stoe)
diffractometer
7239 independent reflections
Absorption correction: numerical
WinGX GAUSSIAN
5777 reflections with I > 2σ(I)
Tmin = 0.598, Tmax = 0.907Rint = 0.080
22026 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0530 restraints
wR(F2) = 0.114Δρmax = 0.84 e Å3
S = 1.10Δρmin = 0.85 e Å3
7239 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881, 3076 Friedel pairs
332 parametersAbsolute structure parameter: 0.001 (18)
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 as pseudomerohedral (110) twin

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)
Co10.00000.00000.0059 (7)0.0115 (4)0.90
Co20.00651 (8)0.33616 (7)0.0069 (4)0.0114 (3)0.90
Co30.16332 (8)0.16158 (7)0.0100 (5)0.0117 (2)0.90
Co40.33358 (7)0.00207 (7)0.0105 (4)0.0127 (4)0.90
Co50.33476 (8)0.33043 (8)0.0049 (5)0.01260 (19)0.90
Zn10.00000.00000.0059 (7)0.0115 (4)0.10
Zn20.00651 (8)0.33616 (7)0.0069 (4)0.0114 (3)0.10
Zn30.16332 (8)0.16158 (7)0.0100 (5)0.0117 (2)0.10
Zn40.33358 (7)0.00207 (7)0.0105 (4)0.0127 (4)0.10
Zn50.33476 (8)0.33043 (8)0.0049 (5)0.01260 (19)0.10
Ca10.10820 (11)0.05357 (10)0.5006 (7)0.0132 (5)
Ca20.11500 (11)0.39195 (12)0.4888 (5)0.0150 (4)
Ca30.05507 (12)0.22526 (11)0.4983 (6)0.0139 (5)
Ca40.27532 (12)0.11121 (10)0.5111 (6)0.0137 (5)
Ca50.26916 (10)0.45062 (10)0.4757 (6)0.0150 (5)
Ca60.21553 (10)0.26589 (10)0.5205 (5)0.0159 (5)
Ca70.44149 (13)0.05279 (12)0.5221 (5)0.0163 (5)
Ca80.45043 (10)0.39740 (10)0.5132 (7)0.0153 (5)
Ca90.40127 (10)0.21271 (9)0.4951 (7)0.0152 (5)
Si10.04227 (16)0.12069 (15)0.0725 (9)0.0120 (7)
Si20.04896 (17)0.45591 (16)0.0822 (7)0.0124 (6)
Si30.12568 (15)0.28568 (16)0.0680 (8)0.0114 (7)
Si40.21245 (16)0.04163 (15)0.0737 (8)0.0115 (7)
Si50.21494 (15)0.38200 (15)0.0454 (9)0.0113 (6)
Si60.28315 (15)0.20981 (15)0.0427 (7)0.0116 (6)
Si70.38118 (16)0.12307 (15)0.0531 (7)0.0120 (6)
Si80.38259 (15)0.45151 (15)0.0519 (9)0.0110 (7)
Si90.45545 (15)0.28014 (15)0.0585 (9)0.0132 (7)
O10.0077 (4)0.1650 (3)0.8211 (19)0.0162 (18)*
O20.1740 (3)0.0145 (3)0.1769 (16)0.0157 (16)*
O30.1788 (3)0.3266 (3)0.1690 (13)0.0160 (14)*
O40.3388 (4)0.1753 (4)0.8348 (16)0.0181 (17)*
O50.50000.00000.201 (2)0.015 (2)*
O60.0430 (4)0.1191 (4)0.241 (2)0.021 (2)*
O70.0505 (4)0.4577 (3)0.2360 (15)0.0154 (15)*
O80.1235 (4)0.2826 (4)0.753 (2)0.021 (2)*
O90.2160 (3)0.0430 (3)0.7517 (17)0.0137 (16)*
O100.2094 (3)0.3838 (4)0.7248 (17)0.0140 (16)*
O110.2775 (3)0.2035 (3)0.2734 (14)0.0158 (16)*
O120.3854 (4)0.1223 (4)0.2634 (15)0.0148 (15)*
O130.3868 (3)0.4587 (3)0.2623 (17)0.0155 (16)*
O140.4611 (4)0.2756 (4)0.7465 (18)0.0219 (18)*
O150.0246 (4)0.0627 (4)0.7697 (19)0.0168 (18)*
O160.0988 (4)0.1430 (4)0.7793 (17)0.0175 (18)*
O170.0334 (3)0.3964 (3)0.7707 (16)0.0157 (16)*
O180.1047 (3)0.4789 (3)0.7639 (17)0.0153 (16)*
O190.1384 (3)0.2262 (3)0.2229 (17)0.0170 (17)*
O200.0708 (3)0.3119 (3)0.2203 (16)0.0130 (15)*
O210.1831 (4)0.0954 (3)0.2315 (16)0.0167 (17)*
O220.2720 (3)0.0292 (3)0.2311 (17)0.0142 (16)*
O230.1861 (3)0.4359 (3)0.2058 (16)0.0129 (15)*
O240.2783 (3)0.3778 (3)0.1714 (16)0.0185 (15)*
O250.2874 (3)0.2725 (3)0.8290 (15)0.0155 (14)*
O260.2311 (3)0.1803 (3)0.7981 (16)0.0162 (15)*
O270.3558 (3)0.0673 (3)0.7931 (17)0.0124 (15)*
O280.4404 (3)0.1369 (3)0.7894 (15)0.0137 (15)*
O290.3800 (3)0.3885 (3)0.8242 (14)0.0160 (14)*
O300.4345 (4)0.4818 (4)0.7833 (18)0.0162 (17)*
O310.4837 (3)0.2268 (3)0.2258 (17)0.0124 (15)*
O320.3922 (3)0.2848 (3)0.1753 (16)0.0185 (15)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0128 (10)0.0089 (9)0.0128 (11)0.0011 (7)0.0000.000
Co20.0114 (7)0.0092 (7)0.0136 (9)0.0007 (6)0.0010 (6)0.0009 (7)
Co30.0111 (7)0.0098 (7)0.0142 (5)0.0005 (6)0.0005 (6)0.0013 (7)
Co40.0114 (7)0.0092 (7)0.0173 (11)0.0007 (6)0.0002 (8)0.0001 (6)
Co50.0107 (8)0.0093 (7)0.0178 (5)0.0006 (7)0.0008 (7)0.0014 (7)
Zn10.0128 (10)0.0089 (9)0.0128 (11)0.0011 (7)0.0000.000
Zn20.0114 (7)0.0092 (7)0.0136 (9)0.0007 (6)0.0010 (6)0.0009 (7)
Zn30.0111 (7)0.0098 (7)0.0142 (5)0.0005 (6)0.0005 (6)0.0013 (7)
Zn40.0114 (7)0.0092 (7)0.0173 (11)0.0007 (6)0.0002 (8)0.0001 (6)
Zn50.0107 (8)0.0093 (7)0.0178 (5)0.0006 (7)0.0008 (7)0.0014 (7)
Ca10.0139 (10)0.0120 (9)0.0136 (12)0.0006 (6)0.0007 (10)0.0018 (10)
Ca20.0121 (10)0.0148 (10)0.0180 (11)0.0007 (6)0.0014 (10)0.0006 (10)
Ca30.0141 (10)0.0130 (10)0.0146 (12)0.0021 (8)0.0006 (10)0.0021 (10)
Ca40.0138 (10)0.0115 (9)0.0158 (13)0.0012 (7)0.0002 (10)0.0002 (9)
Ca50.0172 (9)0.0105 (9)0.0171 (11)0.0028 (7)0.0003 (10)0.0014 (9)
Ca60.0145 (9)0.0180 (10)0.0151 (10)0.0029 (7)0.0001 (8)0.0014 (8)
Ca70.0178 (11)0.0133 (9)0.0177 (10)0.0028 (7)0.0009 (10)0.0001 (10)
Ca80.0150 (10)0.0170 (10)0.0138 (12)0.0035 (7)0.0030 (10)0.0023 (10)
Ca90.0168 (9)0.0105 (8)0.0183 (11)0.0025 (7)0.0003 (10)0.0007 (9)
Si10.0107 (15)0.0097 (14)0.0157 (19)0.0012 (10)0.0002 (12)0.0015 (12)
Si20.0123 (15)0.0113 (15)0.0135 (14)0.0003 (10)0.0003 (12)0.0003 (12)
Si30.0087 (15)0.0122 (15)0.0133 (16)0.0017 (10)0.0004 (12)0.0005 (12)
Si40.0102 (15)0.0128 (15)0.0114 (16)0.0007 (10)0.0024 (12)0.0005 (11)
Si50.0080 (13)0.0104 (14)0.0154 (16)0.0012 (10)0.0015 (13)0.0006 (13)
Si60.0093 (14)0.0140 (14)0.0116 (11)0.0007 (9)0.0004 (12)0.0028 (12)
Si70.0101 (14)0.0113 (14)0.0147 (12)0.0012 (10)0.0004 (13)0.0014 (13)
Si80.0087 (13)0.0128 (14)0.0116 (17)0.0007 (10)0.0010 (12)0.0006 (12)
Si90.0101 (15)0.0102 (14)0.0194 (17)0.0019 (9)0.0009 (13)0.0006 (12)
Geometric parameters (Å, º) top
Co1—O15i1.944 (9)Si1—O15ii1.632 (9)
Co1—O15ii1.944 (9)Si1—O1ii1.659 (8)
Co1—O30iii1.952 (9)Si2—O71.601 (8)
Co1—O30iv1.952 (9)Si2—O18ii1.615 (9)
Co2—O201.940 (8)Si2—O17ii1.624 (8)
Co2—O17ii1.954 (8)Si2—O5v1.661 (5)
Co2—O31v1.961 (8)Si3—O8ii1.585 (11)
Co2—O28iii1.966 (8)Si3—O201.622 (8)
Co3—O191.949 (9)Si3—O191.629 (9)
Co3—O16ii1.959 (9)Si3—O31.657 (8)
Co3—O26ii1.966 (8)Si4—O9ii1.621 (10)
Co3—O211.970 (8)Si4—O221.635 (9)
Co4—O18iv1.921 (8)Si4—O211.644 (9)
Co4—O221.932 (8)Si4—O21.682 (9)
Co4—O23vi1.954 (8)Si5—O10ii1.617 (10)
Co4—O27ii1.955 (8)Si5—O241.621 (8)
Co5—O241.926 (8)Si5—O231.649 (8)
Co5—O321.927 (8)Si5—O31.675 (8)
Co5—O29ii1.955 (7)Si6—O111.601 (8)
Co5—O25ii1.971 (7)Si6—O25ii1.611 (7)
Ca1—O152.397 (9)Si6—O26ii1.619 (8)
Ca1—O30iv2.428 (9)Si6—O4ii1.658 (8)
Ca1—O212.429 (9)Si7—O121.594 (9)
Ca1—O13iv2.533 (8)Si7—O27ii1.635 (9)
Ca1—O62.535 (11)Si7—O28ii1.635 (8)
Ca1—O162.536 (9)Si7—O4ii1.680 (8)
Ca1—O22.758 (8)Si8—O131.591 (10)
Ca1—O92.842 (9)Si8—O29ii1.609 (8)
Ca2—O172.387 (8)Si8—O30ii1.637 (9)
Ca2—O232.426 (8)Si8—O2x1.675 (9)
Ca2—O182.481 (9)Si9—O14ii1.578 (11)
Ca2—O72.512 (8)Si9—O321.603 (8)
Ca2—O102.524 (9)Si9—O311.650 (9)
Ca2—O202.539 (8)Si9—O1ix1.668 (9)
Ca2—O32.682 (8)O1—Si1viii1.659 (8)
Ca2—O82.902 (10)O1—Si9iii1.668 (9)
Ca3—O192.400 (9)O1—Ca8iii2.438 (10)
Ca3—O31iii2.452 (8)O2—Si8vi1.675 (9)
Ca3—O82.458 (10)O2—Ca5iv2.347 (8)
Ca3—O202.498 (8)O4—Si6viii1.658 (8)
Ca3—O14iii2.529 (9)O4—Si7viii1.680 (8)
Ca3—O162.607 (9)O5—Si2vi1.661 (5)
Ca3—O12.612 (9)O5—Si2xi1.661 (5)
Ca3—O62.825 (10)O5—Ca7xii2.458 (8)
Ca4—O222.389 (8)O6—Ca8iii2.531 (11)
Ca4—O262.409 (8)O7—Ca7vii2.553 (9)
Ca4—O92.446 (9)O7—Ca7iii2.847 (9)
Ca4—O112.479 (8)O8—Si3viii1.585 (11)
Ca4—O272.579 (9)O9—Si4viii1.621 (10)
Ca4—O212.610 (9)O9—Ca5iv2.480 (8)
Ca4—O42.675 (10)O10—Si5viii1.617 (10)
Ca4—O122.884 (9)O13—Ca1vii2.533 (8)
Ca5—O242.306 (8)O14—Si9viii1.578 (11)
Ca5—O2vii2.347 (8)O14—Ca3ix2.529 (9)
Ca5—O232.404 (8)O15—Si1viii1.632 (9)
Ca5—O102.452 (9)O15—Zn1viii1.944 (9)
Ca5—O9vii2.480 (8)O15—Co1viii1.944 (9)
Ca5—O22vii2.554 (8)O15—Ca8iii2.438 (9)
Ca5—O132.973 (8)O16—Si1viii1.612 (9)
Ca5—Si52.985 (5)O16—Zn3viii1.959 (9)
Ca6—O252.298 (7)O16—Co3viii1.959 (9)
Ca6—O112.412 (8)O17—Si2viii1.624 (8)
Ca6—O32.431 (7)O17—Zn2viii1.954 (8)
Ca6—O262.476 (9)O17—Co2viii1.954 (8)
Ca6—O82.492 (11)O17—Ca7iii2.876 (8)
Ca6—O192.529 (9)O18—Si2viii1.615 (9)
Ca6—O102.962 (9)O18—Zn4vii1.921 (8)
Ca6—Si6viii3.015 (4)O18—Co4vii1.921 (8)
Ca7—O282.391 (8)O18—Ca7vii2.502 (9)
Ca7—O272.457 (8)O22—Ca5iv2.554 (8)
Ca7—O52.458 (8)O23—Zn4x1.954 (8)
Ca7—O122.471 (8)O23—Co4x1.954 (8)
Ca7—O18iv2.502 (9)O25—Si6viii1.611 (7)
Ca7—O7iv2.553 (9)O25—Zn5viii1.971 (7)
Ca7—O7ix2.847 (9)O25—Co5viii1.971 (7)
Ca7—O17ix2.876 (9)O26—Si6viii1.619 (8)
Ca8—O292.286 (8)O26—Zn3viii1.966 (8)
Ca8—O132.430 (8)O26—Co3viii1.966 (8)
Ca8—O302.433 (9)O27—Si7viii1.635 (9)
Ca8—O15ix2.438 (9)O27—Zn4viii1.955 (8)
Ca8—O1ix2.438 (10)O27—Co4viii1.955 (8)
Ca8—O6ix2.531 (11)O28—Si7viii1.635 (8)
Ca8—Si8viii2.991 (5)O28—Zn2ix1.966 (8)
Ca8—O143.106 (9)O28—Co2ix1.966 (8)
Ca9—O322.345 (8)O29—Si8viii1.609 (8)
Ca9—O312.388 (8)O29—Zn5viii1.955 (7)
Ca9—O142.401 (9)O29—Co5viii1.955 (7)
Ca9—O42.418 (9)O30—Si8viii1.637 (9)
Ca9—O122.452 (9)O30—Zn1ix1.952 (9)
Ca9—O282.493 (8)O30—Co1ix1.952 (9)
Ca9—Si92.992 (5)O30—Ca1vii2.428 (9)
Ca9—O113.123 (8)O31—Zn2xi1.961 (8)
Si1—O61.578 (12)O31—Co2xi1.961 (8)
Si1—O16ii1.612 (9)O31—Ca3ix2.452 (8)
O15i—Co1—O15ii109.1 (6)Si9—Ca9—O1199.89 (17)
O15i—Co1—O30iii105.3 (4)O6—Si1—O16ii117.5 (5)
O15ii—Co1—O30iii113.6 (4)O6—Si1—O15ii117.9 (5)
O15i—Co1—O30iv113.6 (4)O16ii—Si1—O15ii104.9 (5)
O15ii—Co1—O30iv105.3 (4)O6—Si1—O1ii110.1 (5)
O30iii—Co1—O30iv110.1 (5)O16ii—Si1—O1ii103.4 (5)
O20—Co2—O17ii107.3 (3)O15ii—Si1—O1ii100.8 (5)
O20—Co2—O31v108.7 (3)O7—Si2—O18ii116.9 (5)
O17ii—Co2—O31v105.9 (4)O7—Si2—O17ii118.8 (5)
O20—Co2—O28iii115.0 (4)O18ii—Si2—O17ii104.7 (4)
O17ii—Co2—O28iii109.8 (3)O7—Si2—O5v111.0 (5)
O31v—Co2—O28iii109.7 (3)O18ii—Si2—O5v100.4 (4)
O19—Co3—O16ii105.4 (4)O17ii—Si2—O5v102.6 (4)
O19—Co3—O26ii111.5 (3)O8ii—Si3—O20117.6 (5)
O16ii—Co3—O26ii110.9 (4)O8ii—Si3—O19116.3 (5)
O19—Co3—O21112.1 (4)O20—Si3—O19104.3 (5)
O16ii—Co3—O21110.0 (4)O8ii—Si3—O3111.0 (5)
O26ii—Co3—O21106.9 (4)O20—Si3—O3103.5 (4)
O18iv—Co4—O22108.7 (4)O19—Si3—O3102.4 (4)
O18iv—Co4—O23vi106.4 (3)O9ii—Si4—O22116.3 (5)
O22—Co4—O23vi113.9 (3)O9ii—Si4—O21119.2 (5)
O18iv—Co4—O27ii110.5 (4)O22—Si4—O21105.3 (5)
O22—Co4—O27ii105.2 (3)O9ii—Si4—O2110.5 (4)
O23vi—Co4—O27ii112.2 (4)O22—Si4—O299.9 (4)
O24—Co5—O32127.8 (4)O21—Si4—O2103.3 (4)
O24—Co5—O29ii100.0 (4)O10ii—Si5—O24117.7 (5)
O32—Co5—O29ii102.3 (4)O10ii—Si5—O23115.7 (5)
O24—Co5—O25ii101.8 (3)O24—Si5—O23103.5 (4)
O32—Co5—O25ii102.2 (4)O10ii—Si5—O3110.5 (4)
O29ii—Co5—O25ii125.6 (3)O24—Si5—O3105.9 (4)
O15—Ca1—O30iv93.1 (3)O23—Si5—O3102.0 (4)
O15—Ca1—O21150.9 (3)O11—Si6—O25ii119.1 (4)
O30iv—Ca1—O21104.7 (3)O11—Si6—O26ii112.9 (5)
O15—Ca1—O13iv81.4 (3)O25ii—Si6—O26ii103.9 (4)
O30iv—Ca1—O13iv71.5 (3)O11—Si6—O4ii112.9 (4)
O21—Ca1—O13iv125.8 (3)O25ii—Si6—O4ii104.5 (5)
O15—Ca1—O674.9 (3)O26ii—Si6—O4ii101.8 (5)
O30iv—Ca1—O682.6 (3)O12—Si7—O27ii119.1 (5)
O21—Ca1—O684.7 (3)O12—Si7—O28ii115.7 (5)
O13iv—Ca1—O6143.7 (3)O27ii—Si7—O28ii104.0 (4)
O15—Ca1—O1662.8 (3)O12—Si7—O4ii112.3 (4)
O30iv—Ca1—O16149.9 (3)O27ii—Si7—O4ii102.2 (5)
O21—Ca1—O1692.0 (2)O28ii—Si7—O4ii101.4 (5)
O13iv—Ca1—O16118.3 (3)O13—Si8—O29ii118.9 (4)
O6—Ca1—O1674.2 (3)O13—Si8—O30ii114.2 (5)
O15—Ca1—O2147.7 (3)O29ii—Si8—O30ii103.4 (4)
O30iv—Ca1—O258.8 (3)O13—Si8—O2x111.8 (4)
O21—Ca1—O260.0 (3)O29ii—Si8—O2x105.4 (4)
O13iv—Ca1—O274.9 (3)O30ii—Si8—O2x101.2 (5)
O6—Ca1—O2112.9 (3)O14ii—Si9—O32116.6 (5)
O16—Ca1—O2148.9 (3)O14ii—Si9—O31114.9 (5)
O15—Ca1—O9119.3 (3)O32—Si9—O31103.8 (4)
O30iv—Ca1—O9124.7 (3)O14ii—Si9—O1ix111.7 (5)
O21—Ca1—O968.6 (3)O32—Si9—O1ix107.2 (5)
O13iv—Ca1—O970.9 (3)O31—Si9—O1ix101.2 (4)
O6—Ca1—O9145.2 (3)Si1viii—O1—Si9iii137.5 (7)
O16—Ca1—O984.5 (3)Si1viii—O1—Ca8iii97.5 (4)
O2—Ca1—O973.2 (2)Si9iii—O1—Ca8iii120.4 (4)
O17—Ca2—O23152.0 (3)Si1viii—O1—Ca398.1 (4)
O17—Ca2—O1863.5 (2)Si9iii—O1—Ca395.7 (4)
O23—Ca2—O1892.4 (3)Ca8iii—O1—Ca397.3 (3)
O17—Ca2—O777.7 (3)Si8vi—O2—Si4133.3 (5)
O23—Ca2—O781.8 (3)Si8vi—O2—Ca5iv124.4 (4)
O18—Ca2—O773.5 (3)Si4—O2—Ca5iv101.4 (4)
O17—Ca2—O10115.5 (3)Si8vi—O2—Ca193.0 (4)
O23—Ca2—O1072.7 (3)Si4—O2—Ca191.6 (3)
O18—Ca2—O1083.5 (3)Ca5iv—O2—Ca194.8 (3)
O7—Ca2—O10144.7 (3)Si3—O3—Si5136.1 (5)
O17—Ca2—O2091.1 (3)Si3—O3—Ca698.6 (3)
O23—Ca2—O20106.6 (2)Si5—O3—Ca6123.1 (4)
O18—Ca2—O20150.2 (3)Si3—O3—Ca295.5 (4)
O7—Ca2—O2086.6 (3)Si5—O3—Ca293.5 (3)
O10—Ca2—O20123.6 (3)Ca6—O3—Ca295.7 (2)
O17—Ca2—O3146.1 (3)Si6viii—O4—Si7viii134.5 (6)
O23—Ca2—O360.5 (2)Si6viii—O4—Ca9124.3 (5)
O18—Ca2—O3149.4 (3)Si7viii—O4—Ca998.2 (4)
O7—Ca2—O3112.8 (2)Si6viii—O4—Ca493.5 (4)
O10—Ca2—O375.3 (3)Si7viii—O4—Ca497.0 (4)
O20—Ca2—O359.0 (2)Ca9—O4—Ca496.6 (3)
O17—Ca2—O879.8 (3)Si2vi—O5—Si2xi137.9 (8)
O23—Ca2—O8126.8 (3)Si2vi—O5—Ca799.4 (2)
O18—Ca2—O8118.9 (3)Si2xi—O5—Ca7108.0 (2)
O7—Ca2—O8144.9 (3)Si2vi—O5—Ca7xii108.0 (2)
O10—Ca2—O870.0 (3)Si2xi—O5—Ca7xii99.4 (2)
O20—Ca2—O867.3 (3)Ca7—O5—Ca7xii97.9 (4)
O3—Ca2—O874.2 (3)Si1—O6—Ca8iii118.8 (5)
O19—Ca3—O31iii151.8 (3)Si1—O6—Ca1122.3 (6)
O19—Ca3—O876.2 (3)Ca8iii—O6—Ca1100.2 (4)
O31iii—Ca3—O884.3 (3)Si1—O6—Ca3115.9 (5)
O19—Ca3—O2063.2 (3)Ca8iii—O6—Ca390.0 (3)
O31iii—Ca3—O2092.4 (3)Ca1—O6—Ca3104.0 (4)
O8—Ca3—O2075.4 (3)Si2—O7—Ca2120.2 (4)
O19—Ca3—O14iii115.7 (3)Si2—O7—Ca7vii120.0 (5)
O31iii—Ca3—O14iii71.4 (3)Ca2—O7—Ca7vii104.7 (3)
O8—Ca3—O14iii146.0 (3)Si2—O7—Ca7iii113.9 (5)
O20—Ca3—O14iii82.2 (3)Ca2—O7—Ca7iii105.9 (3)
O19—Ca3—O1689.8 (2)Ca7vii—O7—Ca7iii86.5 (2)
O31iii—Ca3—O16107.8 (3)Si3viii—O8—Ca3124.6 (6)
O8—Ca3—O1682.3 (3)Si3viii—O8—Ca6116.6 (5)
O20—Ca3—O16148.2 (2)Ca3—O8—Ca6103.8 (4)
O14iii—Ca3—O16127.1 (3)Si3viii—O8—Ca2114.7 (5)
O19—Ca3—O1145.6 (3)Ca3—O8—Ca2101.7 (3)
O31iii—Ca3—O160.7 (3)Ca6—O8—Ca289.1 (3)
O8—Ca3—O1110.1 (3)Si4viii—O9—Ca4122.4 (5)
O20—Ca3—O1150.9 (3)Si4viii—O9—Ca5iv116.7 (4)
O14iii—Ca3—O178.7 (3)Ca4—O9—Ca5iv105.4 (3)
O16—Ca3—O158.9 (3)Si4viii—O9—Ca1113.6 (4)
O19—Ca3—O680.0 (3)Ca4—O9—Ca1103.4 (3)
O31iii—Ca3—O6126.6 (3)Ca5iv—O9—Ca189.9 (3)
O8—Ca3—O6142.0 (3)Si5viii—O10—Ca5118.7 (5)
O20—Ca3—O6118.7 (3)Si5viii—O10—Ca2122.8 (5)
O14iii—Ca3—O671.5 (3)Ca5—O10—Ca2102.5 (3)
O16—Ca3—O668.4 (3)Si5viii—O10—Ca6108.5 (4)
O1—Ca3—O675.4 (3)Ca5—O10—Ca6113.3 (3)
O22—Ca4—O26152.0 (3)Ca2—O10—Ca687.2 (3)
O22—Ca4—O975.1 (3)Si6—O11—Ca6120.3 (4)
O26—Ca4—O984.2 (3)Si6—O11—Ca4124.1 (4)
O22—Ca4—O11115.1 (3)Ca6—O11—Ca4105.8 (3)
O26—Ca4—O1173.0 (3)Si6—O11—Ca9105.7 (4)
O9—Ca4—O11145.6 (3)Ca6—O11—Ca9109.7 (3)
O22—Ca4—O2791.4 (3)Ca4—O11—Ca984.7 (2)
O26—Ca4—O27104.9 (3)Si7—O12—Ca9118.3 (5)
O9—Ca4—O2783.4 (3)Si7—O12—Ca7124.4 (4)
O11—Ca4—O27126.8 (3)Ca9—O12—Ca7104.0 (3)
O22—Ca4—O2162.7 (3)Si7—O12—Ca4112.1 (4)
O26—Ca4—O2193.4 (2)Ca9—O12—Ca490.6 (3)
O9—Ca4—O2172.5 (3)Ca7—O12—Ca4101.1 (3)
O11—Ca4—O2183.3 (3)Si8—O13—Ca8119.4 (4)
O27—Ca4—O21148.0 (2)Si8—O13—Ca1vii124.3 (4)
O22—Ca4—O4146.3 (3)Ca8—O13—Ca1vii104.5 (3)
O26—Ca4—O459.8 (2)Si8—O13—Ca5107.1 (4)
O9—Ca4—O4112.8 (3)Ca8—O13—Ca5110.4 (3)
O11—Ca4—O477.7 (3)Ca1vii—O13—Ca586.0 (2)
O27—Ca4—O458.8 (2)Si9viii—O14—Ca9121.0 (5)
O21—Ca4—O4150.6 (3)Si9viii—O14—Ca3ix123.9 (5)
O22—Ca4—O1281.3 (3)Ca9—O14—Ca3ix104.6 (3)
O26—Ca4—O12125.8 (3)Si9viii—O14—Ca8107.8 (4)
O9—Ca4—O12141.7 (3)Ca9—O14—Ca8108.8 (3)
O11—Ca4—O1272.2 (2)Ca3ix—O14—Ca883.9 (3)
O27—Ca4—O1267.4 (2)Si1viii—O15—Zn1viii115.3 (5)
O21—Ca4—O12121.7 (3)Si1viii—O15—Co1viii115.3 (5)
O4—Ca4—O1273.2 (2)Zn1viii—O15—Co1viii0.0
O24—Ca5—O2vii134.4 (3)Si1viii—O15—Ca198.0 (4)
O24—Ca5—O2366.1 (3)Zn1viii—O15—Ca1120.3 (4)
O2vii—Ca5—O23158.9 (3)Co1viii—O15—Ca1120.3 (4)
O24—Ca5—O1085.2 (3)Si1viii—O15—Ca8iii98.3 (4)
O2vii—Ca5—O1099.8 (3)Zn1viii—O15—Ca8iii114.7 (4)
O23—Ca5—O1074.3 (3)Co1viii—O15—Ca8iii114.7 (4)
O24—Ca5—O9vii109.4 (3)Ca1—O15—Ca8iii107.0 (4)
O2vii—Ca5—O9vii87.5 (3)Si1viii—O16—Zn3viii116.0 (5)
O23—Ca5—O9vii88.9 (3)Si1viii—O16—Co3viii116.0 (5)
O10—Ca5—O9vii151.3 (3)Zn3viii—O16—Co3viii0.00 (16)
O24—Ca5—O22vii162.8 (3)Si1viii—O16—Ca193.3 (4)
O2vii—Ca5—O22vii62.2 (3)Zn3viii—O16—Ca1116.4 (4)
O23—Ca5—O22vii97.0 (3)Co3viii—O16—Ca1116.4 (4)
O10—Ca5—O22vii87.2 (3)Si1viii—O16—Ca399.6 (4)
O9vii—Ca5—O22vii71.7 (3)Zn3viii—O16—Ca3117.4 (4)
O24—Ca5—O1373.8 (3)Co3viii—O16—Ca3117.4 (4)
O2vii—Ca5—O1373.5 (3)Ca1—O16—Ca3110.5 (3)
O23—Ca5—O13124.2 (3)Si2viii—O17—Zn2viii114.9 (5)
O10—Ca5—O13139.3 (2)Si2viii—O17—Co2viii114.9 (5)
O9vii—Ca5—O1369.3 (2)Zn2viii—O17—Co2viii0.00 (13)
O22vii—Ca5—O13121.0 (3)Si2viii—O17—Ca297.3 (4)
O24—Ca5—Si532.6 (2)Zn2viii—O17—Ca2126.1 (4)
O2vii—Ca5—Si5166.3 (2)Co2viii—O17—Ca2126.1 (4)
O23—Ca5—Si533.48 (19)Si2viii—O17—Ca7iii92.5 (3)
O10—Ca5—Si577.2 (2)Zn2viii—O17—Ca7iii111.6 (3)
O9vii—Ca5—Si5101.5 (2)Co2viii—O17—Ca7iii111.6 (3)
O22vii—Ca5—Si5130.3 (2)Ca2—O17—Ca7iii108.6 (3)
O13—Ca5—Si599.81 (19)Si2viii—O18—Zn4vii115.2 (5)
O25—Ca6—O1186.8 (3)Si2viii—O18—Co4vii115.2 (5)
O25—Ca6—O3135.4 (3)Zn4vii—O18—Co4vii0.00 (15)
O11—Ca6—O3101.4 (3)Si2viii—O18—Ca294.0 (4)
O25—Ca6—O2664.3 (3)Zn4vii—O18—Ca2119.2 (4)
O11—Ca6—O2673.0 (3)Co4vii—O18—Ca2119.2 (4)
O3—Ca6—O26160.0 (3)Si2viii—O18—Ca7vii99.0 (4)
O25—Ca6—O8108.2 (3)Zn4vii—O18—Ca7vii118.1 (4)
O11—Ca6—O8149.6 (3)Co4vii—O18—Ca7vii118.1 (4)
O3—Ca6—O886.5 (3)Ca2—O18—Ca7vii107.1 (3)
O26—Ca6—O889.5 (3)Si3—O19—Co3117.6 (5)
O25—Ca6—O19162.0 (3)Si3—O19—Ca397.7 (4)
O11—Ca6—O1984.5 (3)Co3—O19—Ca3123.7 (4)
O3—Ca6—O1962.1 (3)Si3—O19—Ca695.6 (4)
O26—Ca6—O1998.0 (2)Co3—O19—Ca6113.4 (4)
O8—Ca6—O1973.3 (3)Ca3—O19—Ca6104.4 (3)
O25—Ca6—O1074.9 (2)Si3—O20—Co2118.1 (5)
O11—Ca6—O10141.0 (2)Si3—O20—Ca394.1 (4)
O3—Ca6—O1071.6 (2)Co2—O20—Ca3115.7 (3)
O26—Ca6—O10125.0 (3)Si3—O20—Ca2102.0 (4)
O8—Ca6—O1069.4 (3)Co2—O20—Ca2113.3 (3)
O19—Ca6—O10121.1 (3)Ca3—O20—Ca2111.6 (3)
O25—Ca6—Si6viii31.82 (18)Si4—O21—Co3115.7 (5)
O11—Ca6—Si6viii77.88 (19)Si4—O21—Ca1105.2 (4)
O3—Ca6—Si6viii166.9 (2)Co3—O21—Ca1117.6 (4)
O26—Ca6—Si6viii32.46 (19)Si4—O21—Ca491.2 (4)
O8—Ca6—Si6viii100.7 (2)Co3—O21—Ca4112.8 (4)
O19—Ca6—Si6viii130.3 (2)Ca1—O21—Ca4111.1 (3)
O10—Ca6—Si6viii100.54 (19)Si4—O22—Co4115.1 (5)
O28—Ca7—O2764.2 (2)Si4—O22—Ca499.7 (4)
O28—Ca7—O5142.4 (2)Co4—O22—Ca4125.5 (4)
O27—Ca7—O5153.4 (2)Si4—O22—Ca5iv94.8 (4)
O28—Ca7—O1275.1 (3)Co4—O22—Ca5iv112.1 (3)
O27—Ca7—O1276.2 (3)Ca4—O22—Ca5iv104.9 (3)
O5—Ca7—O12106.7 (3)Si5—O23—Zn4x116.0 (5)
O28—Ca7—O18iv153.1 (3)Si5—O23—Co4x116.0 (5)
O27—Ca7—O18iv93.4 (3)Zn4x—O23—Co4x0.00 (11)
O5—Ca7—O18iv61.0 (2)Si5—O23—Ca593.0 (4)
O12—Ca7—O18iv85.7 (3)Zn4x—O23—Ca5113.1 (3)
O28—Ca7—O7iv117.3 (3)Co4x—O23—Ca5113.1 (3)
O27—Ca7—O7iv85.4 (3)Si5—O23—Ca2104.1 (4)
O5—Ca7—O7iv80.1 (2)Zn4x—O23—Ca2120.2 (4)
O12—Ca7—O7iv150.5 (3)Co4x—O23—Ca2120.2 (4)
O18iv—Ca7—O7iv72.4 (3)Ca5—O23—Ca2106.9 (3)
O28—Ca7—O7ix80.9 (3)Si5—O24—Co5119.9 (5)
O27—Ca7—O7ix120.9 (3)Si5—O24—Ca597.4 (4)
O5—Ca7—O7ix74.5 (2)Co5—O24—Ca5141.5 (4)
O12—Ca7—O7ix139.7 (3)Si6viii—O25—Zn5viii119.2 (4)
O18iv—Ca7—O7ix125.2 (3)Si6viii—O25—Co5viii119.2 (4)
O7iv—Ca7—O7ix69.8 (3)Zn5viii—O25—Co5viii0.00 (17)
O28—Ca7—O17ix87.2 (3)Si6viii—O25—Ca699.4 (4)
O27—Ca7—O17ix147.4 (2)Zn5viii—O25—Ca6139.9 (4)
O5—Ca7—O17ix56.83 (17)Co5viii—O25—Ca6139.9 (4)
O12—Ca7—O17ix81.8 (3)Si6viii—O26—Zn3viii116.2 (5)
O18iv—Ca7—O17ix108.7 (2)Si6viii—O26—Co3viii116.2 (5)
O7iv—Ca7—O17ix123.5 (3)Zn3viii—O26—Co3viii0.00 (10)
O7ix—Ca7—O17ix65.0 (2)Si6viii—O26—Ca4105.0 (4)
O29—Ca8—O1387.9 (3)Zn3viii—O26—Ca4121.6 (4)
O29—Ca8—O3065.3 (3)Co3viii—O26—Ca4121.6 (4)
O13—Ca8—O3073.2 (3)Si6viii—O26—Ca692.4 (4)
O29—Ca8—O15ix162.1 (3)Zn3viii—O26—Ca6111.6 (4)
O13—Ca8—O15ix84.8 (3)Co3viii—O26—Ca6111.6 (4)
O30—Ca8—O15ix97.0 (3)Ca4—O26—Ca6105.9 (3)
O29—Ca8—O1ix135.1 (3)Si7viii—O27—Zn4viii117.6 (5)
O13—Ca8—O1ix104.3 (3)Si7viii—O27—Co4viii117.6 (5)
O30—Ca8—O1ix159.6 (3)Zn4viii—O27—Co4viii0.00 (11)
O15ix—Ca8—O1ix62.7 (3)Si7viii—O27—Ca794.2 (4)
O29—Ca8—O6ix106.0 (3)Zn4viii—O27—Ca7114.8 (4)
O13—Ca8—O6ix150.8 (3)Co4viii—O27—Ca7114.8 (4)
O30—Ca8—O6ix89.2 (3)Si7viii—O27—Ca4102.0 (4)
O15ix—Ca8—O6ix74.2 (3)Zn4viii—O27—Ca4115.2 (3)
O1ix—Ca8—O6ix84.1 (3)Co4viii—O27—Ca4115.2 (3)
O29—Ca8—Si8viii32.12 (19)Ca7—O27—Ca4110.7 (3)
O13—Ca8—Si8viii78.4 (2)Si7viii—O28—Zn2ix119.0 (5)
O30—Ca8—Si8viii33.2 (2)Si7viii—O28—Co2ix119.0 (5)
O15ix—Ca8—Si8viii130.1 (2)Zn2ix—O28—Co2ix0.00 (15)
O1ix—Ca8—Si8viii167.2 (2)Si7viii—O28—Ca796.7 (4)
O6ix—Ca8—Si8viii99.6 (3)Zn2ix—O28—Ca7123.4 (4)
O29—Ca8—O1473.5 (3)Co2ix—O28—Ca7123.4 (4)
O13—Ca8—O14142.4 (2)Si7viii—O28—Ca996.6 (4)
O30—Ca8—O14123.6 (3)Zn2ix—O28—Ca9111.7 (3)
O15ix—Ca8—O14121.2 (3)Co2ix—O28—Ca9111.7 (3)
O1ix—Ca8—O1470.9 (3)Ca7—O28—Ca9105.2 (3)
O6ix—Ca8—O1466.7 (3)Si8viii—O29—Zn5viii118.9 (4)
Si8viii—Ca8—O1499.2 (2)Si8viii—O29—Co5viii118.9 (4)
O32—Ca9—O3165.5 (3)Zn5viii—O29—Co5viii0.00 (11)
O32—Ca9—O1488.2 (3)Si8viii—O29—Ca898.8 (3)
O31—Ca9—O1474.7 (3)Zn5viii—O29—Ca8140.9 (4)
O32—Ca9—O4133.7 (3)Co5viii—O29—Ca8140.9 (4)
O31—Ca9—O4160.7 (3)Si8viii—O30—Zn1ix113.2 (5)
O14—Ca9—O4102.0 (3)Si8viii—O30—Co1ix113.2 (5)
O32—Ca9—O12106.7 (3)Zn1ix—O30—Co1ix0.00 (16)
O31—Ca9—O1288.6 (3)Si8viii—O30—Ca1vii107.0 (4)
O14—Ca9—O12150.8 (3)Zn1ix—O30—Ca1vii120.7 (4)
O4—Ca9—O1285.9 (3)Co1ix—O30—Ca1vii120.7 (4)
O32—Ca9—O28163.1 (3)Si8viii—O30—Ca892.5 (4)
O31—Ca9—O2897.8 (3)Zn1ix—O30—Ca8112.2 (4)
O14—Ca9—O2884.9 (3)Co1ix—O30—Ca8112.2 (4)
O4—Ca9—O2863.0 (3)Ca1vii—O30—Ca8107.6 (4)
O12—Ca9—O2873.6 (3)Si9—O31—Zn2xi112.4 (5)
O32—Ca9—Si932.14 (19)Si9—O31—Co2xi112.4 (5)
O31—Ca9—Si933.4 (2)Zn2xi—O31—Co2xi0.00 (16)
O14—Ca9—Si979.0 (2)Si9—O31—Ca993.8 (4)
O4—Ca9—Si9165.8 (2)Zn2xi—O31—Ca9117.1 (3)
O12—Ca9—Si9100.1 (2)Co2xi—O31—Ca9117.1 (3)
O28—Ca9—Si9131.1 (2)Si9—O31—Ca3ix102.4 (4)
O32—Ca9—O1173.8 (2)Zn2xi—O31—Ca3ix119.8 (3)
O31—Ca9—O11124.3 (3)Co2xi—O31—Ca3ix119.8 (3)
O14—Ca9—O11141.0 (3)Ca9—O31—Ca3ix107.4 (3)
O4—Ca9—O1170.2 (2)Si9—O32—Co5121.7 (5)
O12—Ca9—O1168.2 (2)Si9—O32—Ca996.7 (4)
O28—Ca9—O11120.4 (2)Co5—O32—Ca9140.5 (4)
Symmetry codes: (i) x, y, z1; (ii) x, y, z1; (iii) x1/2, y+1/2, z+1; (iv) x+1/2, y1/2, z+1; (v) x1/2, y+1/2, z; (vi) x+1/2, y1/2, z; (vii) x+1/2, y+1/2, z+1; (viii) x, y, z+1; (ix) x+1/2, y+1/2, z+1; (x) x+1/2, y+1/2, z; (xi) x+1/2, y+1/2, z; (xii) x+1, y, z.

Experimental details

(FZ22_190_P-4)(fz22_190)
Crystal data
Chemical formulaCa2·Co0.90O7Si2Zn0.10Ca2·Co0.90O7Si2Zn0.10
Mr307.91307.91
Crystal system, space groupTetragonal, P4Orthorhombic, P21212
Temperature (K)190190
a, b, c (Å)23.518 (1), 23.518 (1), 5.0263 (3)23.518 (1), 23.518 (1), 5.0263 (3)
α, β, γ (°)90, 90, 9090, 90, 90
V3)2780.0 (2)2780.0 (2)
Z1818
Radiation typeMo KαMo Kα
µ (mm1)4.944.94
Crystal size (mm)0.15 × 0.12 × 0.020.15 × 0.12 × 0.02
Data collection
DiffractometerIPDS-II (Stoe)
diffractometer
IPDS-II (Stoe)
diffractometer
Absorption correctionNumerical
WinGX GAUSSIAN
Numerical
WinGX GAUSSIAN
Tmin, Tmax0.598, 0.9070.598, 0.907
No. of measured, independent and
observed [I > 2σ(I)] reflections
25012, 8488, 6594 22026, 7239, 5777
Rint0.0780.080
(sin θ/λ)max1)0.7290.682
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.076, 0.195, 1.11 0.053, 0.114, 1.10
No. of reflections84887239
No. of parameters331332
(Δ/σ)max0.231< 0.001
Δρmax, Δρmin (e Å3)1.50, 1.200.84, 0.85
Absolute structureFlack H D (1983), Acta Cryst. A39, 876-881, 3772 Friedel pairsFlack H D (1983), Acta Cryst. A39, 876-881, 3076 Friedel pairs
Absolute structure parameter0.00 (3)0.001 (18)

Computer programs: X-AREA 1.2 (Stoe 2003), SHELXL97 (Sheldrick, 1997), DIAMOND 3d (Crystal Impact 2005).

 

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