Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109024860/hw5004sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109024860/hw50041sup2.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109024860/hw50042sup3.rtv | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768109024860/hw50043sup4.rtv |
For all compounds, data collection: local software; cell refinement: CELREF (Laugier & Bochu, 2003); data reduction: local software; program(s) used to solve structure: coordinates taken from a related compound; program(s) used to refine structure: TOPAS (Coelho, 2000); molecular graphics: Balls and Sticks (Kang & Ozawa, 2004); software used to prepare material for publication: enCIFer (CCDC, 2008).
Cs2MgO12Si5 | Dx = 3.232 (1) Mg m−3 |
Mr = 622.54 | Synchrotron radiation, λ = 0.993773 Å |
Orthorhombic, Pbca | µ = 18.84 (1) mm−1 |
a = 13.6371 (5) Å | T = 298 K |
b = 13.6689 (5) Å | Particle morphology: powder |
c = 13.7280 (5) Å | white |
V = 2559.0 (2) Å3 | cylinder, 40 × 0.7 mm |
Z = 8 | Specimen preparation: Prepared at 1773 K and 50000 kPa, cooled at 700 K min−1 |
In-house design diffractometer | Data collection mode: transmission |
Radiation source: Synchrotron | Scan method: step |
Si(111) channel-cut crystal monochromator | 2θmin = 6°, 2θmax = 75°, 2θstep = 0.01° |
Specimen mounting: capillary |
Rp = 0.114 | 67 parameters |
Rwp = 0.147 | 0 restraints |
Rexp = 0.053 | 6 constraints |
R(F) = 0.056 | (Δ/σ)max = 0.001 |
9801 data points | Background function: Chebychev |
Excluded region(s): 2-6 degrees and 75-100 degrees 2θ. | Preferred orientation correction: None |
Profile function: Fundamental Parameters |
x | y | z | Uiso*/Ueq | ||
Cs1 | 0.1466 (4) | 0.1274 (5) | 0.1374 (4) | 0.0322 (8) | |
Cs2 | 0.3931 (4) | 0.3804 (5) | 0.3920 (3) | 0.0322 (8) | |
Mg1 | 0.366 (2) | 0.835 (2) | 0.916 (2) | 0.002 (6) | |
Si1 | 0.111 (2) | 0.657 (2) | 0.589 (2) | 0.035 (3) | |
Si2 | 0.597 (2) | 0.109 (2) | 0.665 (2) | 0.035 (3) | |
Si3 | 0.630 (2) | 0.602 (2) | 0.131 (2) | 0.035 (3) | |
Si4 | 0.930 (2) | 0.377 (3) | 0.834 (2) | 0.035 (3) | |
Si5 | 0.825 (2) | 0.909 (2) | 0.365 (2) | 0.035 (3) | |
O1 | 0.479 (3) | 0.379 (4) | 0.160 (3) | 0.034 (3) | |
O2 | 0.144 (4) | 0.486 (4) | 0.378 (3) | 0.034 (3) | |
O3 | 0.390 (3) | 0.116 (4) | 0.479 (3) | 0.034 (3) | |
O4 | 0.754 (3) | 0.394 (4) | 0.615 (3) | 0.034 (3) | |
O5 | 0.614 (1) | 0.726 (4) | 0.392 (3) | 0.034 (3) | |
O6 | 0.346 (4) | 0.638 (4) | 0.741 (3) | 0.034 (3) | |
O7 | 0.955 (3) | 0.900 (3) | 0.666 (3) | 0.034 (3) | |
O8 | 0.639 (4) | 0.975 (4) | 0.876 (3) | 0.034 (3) | |
O9 | 0.863 (3) | 0.653 (3) | 0.953 (3) | 0.034 (3) | |
O10 | 0.210 (3) | 0.886 (4) | 0.133 (3) | 0.034 (3) | |
O11 | 0.143 (3) | 0.201 (4) | 0.884 (3) | 0.034 (3) | |
O12 | 0.930 (3) | 0.147 (4) | 0.217 (3) | 0.034 (3) |
Mg1i—O9ii | 1.81 (4) | Cs1i—O1xxiii | 3.81 (5) |
Mg1i—O7iii | 1.87 (5) | Cs1i—O2xxiv | 3.89 (4) |
Mg1i—O4iv | 1.88 (5) | Cs1i—O3xxv | 3.86 (4) |
Mg1i—O11v | 1.90 (5) | Cs1i—O4xxvi | 3.71 (4) |
Si1i—O10vi | 1.59 (5) | Cs1i—O5xxvii | 3.56 (4) |
Si1i—O3v | 1.60 (4) | Cs1i—O6xxviii | 3.51 (5) |
Si1i—O5vii | 1.63 (6) | Cs1i—O7xxix | 3.05 (4) |
Si1i—O1viii | 1.63 (5) | Cs1i—O8xxix | 3.25 (5) |
Si2i—O11ix | 1.55 (6) | Cs1i—O9xxix | 3.25 (4) |
Si2i—O6x | 1.56 (5) | Cs1i—O10xxx | 3.41 (6) |
Si2i—O2xi | 1.57 (6) | Cs1i—O11xxxi | 3.62 (4) |
Si2i—O1xii | 1.62 (5) | Cs1i—O12xxxii | 3.16 (4) |
Si3i—O3xiii | 1.55 (4) | Cs2i—O1i | 3.40 (4) |
Si3i—O12xiv | 1.57 (5) | Cs2i—O2i | 3.69 (5) |
Si3i—O4xv | 1.59 (5) | Cs2i—O3i | 3.81 (5) |
Si3i—O2xvi | 1.60 (6) | Cs2i—O4xxix | 3.68 (5) |
Si4i—O7xvii | 1.61 (5) | Cs2i—O5xxix | 3.31 (4) |
Si4i—O12xii | 1.64 (5) | Cs2i—O6xxviii | 3.86 (5) |
Si4i—O5xviii | 1.71 (6) | Cs2i—O7vii | 3.22 (5) |
Si4i—O8xix | 1.74 (6) | Cs2i—O8x | 3.46 (4) |
Si5i—O9xx | 1.57 (5) | Cs2i—O9xv | 3.46 (4) |
Si5i—O10xvi | 1.60 (5) | Cs2i—O10xxiii | 3.82 (4) |
Si5i—O6xxi | 1.61 (5) | Cs2i—O11xxiv | 3.59 (5) |
Si5i—O8xxii | 1.67 (6) | Cs2i—O12xxv | 3.57 (5) |
O9ii—Mg1i—O7iii | 125 (2) | O7xvii—Si4i—O12xii | 92 (2) |
O9ii—Mg1i—O4iv | 99 (2) | O7xvii—Si4i—O5xviii | 120 (3) |
O9ii—Mg1i—O11v | 108 (2) | O7xvii—Si4i—O8xix | 112 (2) |
O7iii—Mg1i—O4iv | 103 (2) | O12xii—Si4i—O5xviii | 107 (3) |
O7iii—Mg1i—O11v | 111 (2) | O12xii—Si4i—O8xix | 118 (3) |
O4iv—Mg1i—O11v | 108 (2) | O5xviii—Si4i—O8xix | 107 (2) |
O10vi—Si1i—O3v | 104 (3) | O9xx—Si5i—O10xvi | 102 (2) |
O10vi—Si1i—O5vii | 106 (3) | O9xx—Si5i—O6xxi | 115 (3) |
O10vi—Si1i—O1viii | 107 (3) | O9xx—Si5i—O8xxii | 110 (3) |
O3v—Si1i—O5vii | 120 (2) | O10xvi—Si5i—O6xxi | 97 (3) |
O3v—Si1i—O1viii | 117 (3) | O10xvi—Si5i—O8xxii | 119 (3) |
O5vii—Si1i—O1viii | 103 (3) | O6xxi—Si5i—O8xxii | 114 (2) |
O11ix—Si2i—O6x | 87 (3) | Si1xxviii—O1i—Si2xxiv | 143 (1) |
O11ix—Si2i—O2xi | 110 (3) | Si2xxvi—O2i—Si3xxv | 138.0 (9) |
O11ix—Si2i—O1xii | 108 (3) | Si1xxiii—O3i—Si3xxvii | 164 (1) |
O6x—Si2i—O2xi | 108 (3) | Mg1x—O4i—Si3xviii | 156 (1) |
O6x—Si2i—O1xii | 121 (3) | Si1xxi—O5i—Si4xv | 151 (1) |
O2xi—Si2i—O1xii | 119 (3) | Si2iv—O6i—Si5vii | 137 (1) |
O3xiii—Si3i—O12xiv | 127 (2) | Mg1ix—O7i—Si4xxxiii | 122 (1) |
O3xiii—Si3i—O4xv | 92 (2) | Si4xiv—O8i—Si5xxxiv | 150 (1) |
O3xiii—Si3i—O2xvi | 94 (3) | Mg1xxxv—O9i—Si5vi | 146 (1) |
O12xiv—Si3i—O4xv | 128 (3) | Si1xx—O10i—Si5xxv | 156 (1) |
O12xiv—Si3i—O2xvi | 121 (3) | Mg1xxiii—O11i—Si2iii | 149 (1) |
O4xv—Si3i—O2xvi | 85 (3) | Si3xix—O12i—Si4xxiv | 131.6 (9) |
Symmetry codes: (i) −x, −y, −z; (ii) x−1/2, −y+3/2, −z+2; (iii) x−1/2, y, −z+3/2; (iv) −x+1, y+1/2, −z+3/2; (v) −x+1/2, y+1/2, z; (vi) x, −y+3/2, z+1/2; (vii) x−1/2, −y+3/2, −z+1; (viii) −x+1/2, −y+1, z+1/2; (ix) x+1/2, y, −z+3/2; (x) −x+1, y−1/2, −z+3/2; (xi) x+1/2, −y+1/2, −z+1; (xii) x, −y+1/2, z+1/2; (xiii) −x+1, y+1/2, −z+1/2; (xiv) −x+3/2, y+1/2, z; (xv) −x+3/2, −y+1, z−1/2; (xvi) x+1/2, y, −z+1/2; (xvii) −x+2, y−1/2, −z+3/2; (xviii) −x+3/2, −y+1, z+1/2; (xix) −x+3/2, y−1/2, z; (xx) x, −y+3/2, z−1/2; (xxi) x+1/2, −y+3/2, −z+1; (xxii) −x+3/2, −y+2, z−1/2; (xxiii) −x+1/2, y−1/2, z; (xxiv) x, −y+1/2, z−1/2; (xxv) x−1/2, y, −z+1/2; (xxvi) x−1/2, −y+1/2, −z+1; (xxvii) −x+1, y−1/2, −z+1/2; (xxviii) −x+1/2, −y+1, z−1/2; (xxix) −x+1, −y+1, −z+1; (xxx) x, y−1, z; (xxxi) x, y, z−1; (xxxii) x−1, y, z; (xxxiii) −x+2, y+1/2, −z+3/2; (xxxiv) −x+3/2, −y+2, z+1/2; (xxxv) x+1/2, −y+3/2, −z+2. |
MgO12Rb2Si5 | Dx = 2.837 (1) Mg m−3 |
Mr = 527.66 | Synchrotron radiation, λ = 1.50510 Å |
Orthorhombic, Pbca | T = 298 K |
a = 13.422 (1) Å | Particle morphology: powder |
b = 13.406 (1) Å | white |
c = 13.730 (1) Å | flat_sheet, 30 × 1 mm |
V = 2470.6 (4) Å3 | Specimen preparation: Prepared at 1673 K and 50000 kPa, cooled at 700 K min−1 |
Z = 8 |
In-house design diffractometer | Data collection mode: reflection |
Radiation source: Synchrotron | Scan method: step |
Si(111) channel-cut crystal monochromator | 2θmin = 10°, 2θmax = 80°, 2θstep = 0.01° |
Specimen mounting: flat_plate |
Rp = 0.080 | 68 parameters |
Rwp = 0.101 | 0 restraints |
Rexp = 0.047 | 6 constraints |
R(F) = 0.066 | (Δ/σ)max = 0.001 |
11196 data points | Background function: Chebychev |
Excluded region(s): 5-10 degrees and 80-116.95 degrees 2θ. | Preferred orientation correction: None |
Profile function: Fundamental Parameters |
x | y | z | Uiso*/Ueq | ||
Rb1 | 0.1581 (6) | 0.1330 (7) | 0.1453 (6) | 15.1 (3) | |
Rb2 | 0.3930 (6) | 0.3809 (7) | 0.3953 (6) | 13.9 (3) | |
Mg1 | 0.364 (2) | 0.817 (2) | 0.929 (2) | 12.7 (8) | |
Si2 | 0.097 (2) | 0.646 (2) | 0.593 (1) | 9.3 (2) | |
Si3 | 0.592 (2) | 0.109 (2) | 0.660 (1) | 9.3 (2) | |
Si4 | 0.625 (1) | 0.606 (2) | 0.127 (1) | 9.3 (2) | |
Si5 | 0.934 (1) | 0.383 (2) | 0.834 (2) | 9.3 (2) | |
Si6 | 0.814 (2) | 0.921 (1) | 0.352 (2) | 9.3 (2) | |
O1 | 0.476 (2) | 0.368 (2) | 0.181 (2) | 7.4 (2) | |
O2 | 0.155 (2) | 0.492 (2) | 0.360 (2) | 7.4 (2) | |
O3 | 0.414 (2) | 0.104 (2) | 0.483 (2) | 7.4 (2) | |
O4 | 0.770 (2) | 0.347 (3) | 0.609 (2) | 7.4 (2) | |
O5 | 0.590 (2) | 0.735 (3) | 0.377 (2) | 7.4 (2) | |
O6 | 0.327 (2) | 0.630 (2) | 0.755 (2) | 7.4 (2) | |
O7 | 0.947 (2) | 0.897 (2) | 0.652 (2) | 7.4 (2) | |
O8 | 0.649 (2) | 0.965 (3) | 0.879 (2) | 7.4 (2) | |
O9 | 0.849 (2) | 0.644 (2) | 0.942 (1) | 7.4 (2) | |
O10 | 0.198 (2) | 0.906 (3) | 0.129 (2) | 7.4 (2) | |
O11 | 0.168 (2) | 0.185 (3) | 0.892 (2) | 7.4 (2) | |
O12 | 0.953 (2) | 0.127 (2) | 0.216 (2) | 7.4 (2) |
Mg1i—O9ii | 1.87 (4) | Rb1i—O1xxiii | 4.01 (3) |
Mg1i—O7iii | 1.90 (4) | Rb1i—O2xxiv | 4.27 (3) |
Mg1i—O4iv | 1.92 (4) | Rb1i—O3xxv | 3.74 (3) |
Mg1i—O11v | 1.89 (5) | Rb1i—O4xxvi | 3.71 (3) |
Si2i—O10vi | 1.62 (4) | Rb1i—O5xxvii | 3.66 (3) |
Si2i—O3v | 1.62 (4) | Rb1i—O6xxviii | 3.52 (3) |
Si2i—O5vii | 1.65 (4) | Rb1i—O7xxix | 3.14 (3) |
Si2i—O1viii | 1.57 (3) | Rb1i—O8xxix | 2.92 (3) |
Si3i—O11ix | 1.59 (4) | Rb1i—O9xxix | 3.22 (3) |
Si3i—O6x | 1.62 (3) | Rb1i—O10xxx | 3.10 (4) |
Si3i—O2xi | 1.62 (3) | Rb1i—O11xxxi | 3.55 (3) |
Si3i—O1xii | 1.59 (4) | Rb1i—O12xxxii | 2.92 (3) |
Si4i—O3xiii | 1.60 (3) | Rb2i—O1i | 3.16 (3) |
Si4i—O12xiv | 1.62 (3) | Rb2i—O2i | 3.56 (3) |
Si4i—O4xv | 1.56 (3) | Rb2i—O3i | 3.91 (3) |
Si4i—O2xvi | 1.59 (3) | Rb2i—O4xxvi | 3.47 (4) |
Si5i—O7xvii | 1.62 (4) | Rb2i—O5xxix | 3.49 (3) |
Si5i—O12xii | 1.65 (3) | Rb2i—O6xxviii | 3.53 (3) |
Si5i—O5xviii | 1.71 (4) | Rb2i—O7vii | 3.13 (3) |
Si5i—O8xix | 1.68 (4) | Rb2i—O8x | 3.34 (3) |
Si6i—O9xx | 1.58 (4) | Rb2i—O9xv | 3.54 (3) |
Si6i—O10xvi | 1.59 (4) | Rb2i—O10xxiii | 3.87 (3) |
Si6i—O6xxi | 1.63 (3) | Rb2i—O11xxiv | 3.15 (3) |
Si6i—O8xxii | 1.66 (4) | Rb2i—O12xxv | 3.82 (3) |
O9ii—Mg1i—O7iii | 117 (1) | O7xvii—Si5i—O12xii | 88 (2) |
O9ii—Mg1i—O4iv | 95.9 (9) | O7xvii—Si5i—O5xviii | 105 (2) |
O9ii—Mg1i—O11v | 120 (1) | O7xvii—Si5i—O8xix | 121 (2) |
O7iii—Mg1i—O4iv | 105.5 (9) | O12xii—Si5i—O5xviii | 107 (2) |
O7iii—Mg1i—O11v | 120 (1) | O12xii—Si5i—O8xix | 122 (2) |
O4iv—Mg1i—O11v | 85.2 (9) | O5xviii—Si5i—O8xix | 110 (2) |
O10vi—Si2i—O3v | 102 (2) | O9xx—Si6i—O10xvi | 96 (2) |
O10vi—Si2i—O5vii | 114 (1) | O9xx—Si6i—O6xxi | 117 (1) |
O10vi—Si2i—O1viii | 103 (1) | O9xx—Si6i—O8xxii | 103 (2) |
O3v—Si2i—O5vii | 124 (1) | O10xvi—Si6i—O6xxi | 102 (1) |
O3v—Si2i—O1viii | 128 (1) | O10xvi—Si6i—O8xxii | 112 (1) |
O5vii—Si2i—O1viii | 84 (2) | O6xxi—Si6i—O8xxii | 124 (2) |
O11ix—Si3i—O6x | 78 (2) | Si2xxviii—O1i—Si3xxiv | 119 (1) |
O11ix—Si3i—O2xi | 98 (1) | Si3xxvi—O2i—Si4xxv | 134 (2) |
O11ix—Si3i—O1xii | 126 (2) | Si2xxiii—O3i—Si4xxvii | 148 (2) |
O6x—Si3i—O2xi | 84 (1) | Mg1x—O4i—Si4xviii | 167.9 (8) |
O6x—Si3i—O1xii | 119 (2) | Si2xxi—O5i—Si5xv | 170 (2) |
O2xi—Si3i—O1xii | 133 (1) | Si3iv—O6i—Si6vii | 131 (1) |
O3xiii—Si4i—O12xiv | 120 (1) | Mg1ix—O7i—Si5xxxiii | 125 (2) |
O3xiii—Si4i—O4xv | 100 (2) | Si5xiv—O8i—Si6xxxiv | 136 (2) |
O3xiii—Si4i—O2xvi | 100 (2) | Mg1xxxv—O9i—Si6vi | 159 (2) |
O12xiv—Si4i—O4xv | 129 (2) | Si2xx—O10i—Si6xxv | 158 (3) |
O12xiv—Si4i—O2xvi | 104 (1) | Mg1xxiii—O11i—Si3iii | 125 (2) |
O4xv—Si4i—O2xvi | 99 (2) | Si4xix—O12i—Si5xxiv | 129 (2) |
Symmetry codes: (i) −x, −y, −z; (ii) x−1/2, −y+3/2, −z+2; (iii) x−1/2, y, −z+3/2; (iv) −x+1, y+1/2, −z+3/2; (v) −x+1/2, y+1/2, z; (vi) x, −y+3/2, z+1/2; (vii) x−1/2, −y+3/2, −z+1; (viii) −x+1/2, −y+1, z+1/2; (ix) x+1/2, y, −z+3/2; (x) −x+1, y−1/2, −z+3/2; (xi) x+1/2, −y+1/2, −z+1; (xii) x, −y+1/2, z+1/2; (xiii) −x+1, y+1/2, −z+1/2; (xiv) −x+3/2, y+1/2, z; (xv) −x+3/2, −y+1, z−1/2; (xvi) x+1/2, y, −z+1/2; (xvii) −x+2, y−1/2, −z+3/2; (xviii) −x+3/2, −y+1, z+1/2; (xix) −x+3/2, y−1/2, z; (xx) x, −y+3/2, z−1/2; (xxi) x+1/2, −y+3/2, −z+1; (xxii) −x+3/2, −y+2, z−1/2; (xxiii) −x+1/2, y−1/2, z; (xxiv) x, −y+1/2, z−1/2; (xxv) x−1/2, y, −z+1/2; (xxvi) x−1/2, −y+1/2, −z+1; (xxvii) −x+1, y−1/2, −z+1/2; (xxviii) −x+1/2, −y+1, z−1/2; (xxix) −x+1, −y+1, −z+1; (xxx) x, y−1, z; (xxxi) x, y, z−1; (xxxii) x−1, y, z; (xxxiii) −x+2, y+1/2, −z+3/2; (xxxiv) −x+3/2, −y+2, z+1/2; (xxxv) x+1/2, −y+3/2, −z+2. |
Cs2O12Si5Zn | Dx = 3.471 (1) Mg m−3 |
Mr = 663.64 | Synchrotron radiation, λ = 0.993773 Å |
Orthorhombic, Pbca | µ = 24.21 (1) mm−1 |
a = 13.6415 (9) Å | T = 298 K |
b = 13.6233 (8) Å | Particle morphology: powder |
c = 13.6653 (9) Å | white |
V = 2539.6 (3) Å3 | cylinder, 40 × 0.7 mm |
Z = 8 | Specimen preparation: Prepared at 1683 K and 100 kPa, cooled at 700 K min−1 |
In-house design diffractometer | Data collection mode: transmission |
Radiation source: Synchrotron | Scan method: step |
Si(111) channel-cut crystal monochromator | 2θmin = 6°, 2θmax = 65°, 2θstep = 0.01° |
Specimen mounting: capillary |
Rp = 0.081 | 69 parameters |
Rwp = 0.104 | 0 restraints |
Rexp = 0.062 | 7 constraints |
R(F) = 0.088 | (Δ/σ)max = 0.001 |
7801 data points | Background function: Chebychev |
Excluded region(s): 2-6 degrees and 65-80 degrees 2θ. | Preferred orientation correction: None |
Profile function: Fundamental Parameters |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cs1 | 0.118 (1) | 0.117 (1) | 0.1105 (7) | 0.144 (3) | |
Cs2 | 0.3624 (9) | 0.3648 (9) | 0.3558 (7) | 0.155 (3) | |
Si1 | 0.381 (7) | 0.860 (5) | 0.890 (4) | 0.274 (1) | 0.85 (3) |
Zn1 | 0.381 (7) | 0.860 (5) | 0.890 (4) | 0.274 (1) | 0.15 (3) |
Si2 | 0.126 (4) | 0.659 (3) | 0.586 (2) | 0.274 (1) | 0.15 (3) |
Zn2 | 0.126 (4) | 0.659 (3) | 0.586 (2) | 0.274 (1) | 0.85 (3) |
Si3 | 0.585 (2) | 0.132 (2) | 0.677 (2) | 0.029 (1) | |
Si4 | 0.671 (1) | 0.564 (2) | 0.124 (2) | 0.029 (1) | |
Si5 | 0.902 (2) | 0.385 (2) | 0.832 (1) | 0.029 (1) | |
Si6 | 0.857 (2) | 0.907 (2) | 0.387 (1) | 0.029 (1) | |
O1 | 0.469 (5) | 0.357 (4) | 0.171 (4) | 0.095 (4) | |
O2 | 0.114 (5) | 0.482 (3) | 0.315 (3) | 0.095 (4) | |
O3 | 0.387 (5) | 0.130 (5) | 0.454 (4) | 0.095 (4) | |
O4 | 0.709 (4) | 0.446 (4) | 0.631 (4) | 0.095 (4) | |
O5 | 0.637 (6) | 0.719 (5) | 0.379 (4) | 0.095 (4) | |
O6 | 0.377 (5) | 0.650 (4) | 0.712 (5) | 0.095 (4) | |
O7 | 0.980 (5) | 0.896 (5) | 0.661 (4) | 0.095 (4) | |
O8 | 0.654 (5) | 0.976 (5) | 0.880 (4) | 0.095 (4) | |
O9 | 0.891 (5) | 0.637 (4) | 0.991 (5) | 0.095 (4) | |
O10 | 0.238 (6) | 0.901 (5) | 0.108 (4) | 0.095 (4) | |
O11 | 0.125 (6) | 0.226 (6) | 0.883 (4) | 0.095 (4) | |
O12 | 0.861 (5) | 0.120 (5) | 0.222 (4) | 0.095 (4) |
Si1i—O9ii | 1.63 (8) | Cs1i—O1xxiii | 3.84 (6) |
Si1i—O7iii | 1.6 (1) | Cs1i—O2xxiv | 3.79 (6) |
Si1i—O4iv | 1.72 (7) | Cs1i—O3xxv | 3.29 (7) |
Si1i—O11v | 1.8 (1) | Cs1i—O4xxvi | 3.85 (5) |
Si2i—O10vi | 1.77 (9) | Cs1i—O5xxvii | 3.63 (8) |
Si2i—O3v | 1.86 (7) | Cs1i—O6xxviii | 3.45 (6) |
Si2i—O5vii | 1.74 (7) | Cs1i—O7xxix | 3.40 (6) |
Si2i—O1viii | 1.75 (7) | Cs1i—O8xxix | 3.38 (7) |
Si3i—O11ix | 1.62 (8) | Cs1i—O9xxix | 3.59 (6) |
Si3i—O6x | 1.62 (6) | Cs1i—O10xxx | 3.38 (7) |
Si3i—O2xi | 1.60 (6) | Cs1i—O11xxxi | 3.45 (6) |
Si3i—O1xii | 1.59 (7) | Cs1i—O12xxxii | 3.83 (7) |
Si4i—O3xiii | 1.61 (7) | Cs2i—O1i | 2.92 (6) |
Si4i—O12xiv | 1.60 (6) | Cs2i—O2i | 3.80 (6) |
Si4i—O4xv | 1.66 (6) | Cs2i—O3i | 3.47 (7) |
Si4i—O2xvi | 1.60 (6) | Cs2i—O4xxix | 2.75 (6) |
Si5i—O7xvii | 1.61 (8) | Cs2i—O5xxix | 3.77 (6) |
Si5i—O12xii | 1.61 (6) | Cs2i—O6xxviii | 3.69 (7) |
Si5i—O5xviii | 1.64 (7) | Cs2i—O7vii | 3.64 (7) |
Si5i—O8xix | 1.60 (7) | Cs2i—O8x | 3.92 (6) |
Si6i—O9xx | 1.61 (7) | Cs2i—O9xv | 3.82 (7) |
Si6i—O10xvi | 1.63 (8) | Cs2i—O10xxiii | 3.69 (6) |
Si6i—O6xxi | 1.59 (6) | Cs2i—O11xxiv | 3.50 (8) |
Si6i—O8xxii | 1.60 (7) | Cs2i—O12xxv | 3.49 (7) |
O9ii—Si1i—O7iii | 111 (5) | O7xvii—Si5i—O12xii | 114 (3) |
O9ii—Si1i—O4iv | 102 (4) | O7xvii—Si5i—O5xviii | 113 (4) |
O9ii—Si1i—O11v | 95 (4) | O7xvii—Si5i—O8xix | 112 (3) |
O7iii—Si1i—O4iv | 108 (5) | O12xii—Si5i—O5xviii | 102 (3) |
O7iii—Si1i—O11v | 108 (5) | O12xii—Si5i—O8xix | 104 (3) |
O4iv—Si1i—O11v | 130 (2) | O5xviii—Si5i—O8xix | 111 (2) |
O10vi—Si2i—O3v | 98 (3) | O9xx—Si6i—O10xvi | 104 (3) |
O10vi—Si2i—O5vii | 108 (3) | O9xx—Si6i—O6xxi | 121 (3) |
O10vi—Si2i—O1viii | 119 (3) | O9xx—Si6i—O8xxii | 118 (3) |
O3v—Si2i—O5vii | 118 (3) | O10xvi—Si6i—O6xxi | 100 (3) |
O3v—Si2i—O1viii | 124 (3) | O10xvi—Si6i—O8xxii | 88 (3) |
O5vii—Si2i—O1viii | 89 (3) | O6xxi—Si6i—O8xxii | 117 (3) |
O11ix—Si3i—O6x | 104 (3) | Si2xxviii—O1i—Si3xxiv | 142 (4) |
O11ix—Si3i—O2xi | 137 (4) | Si3xxvi—O2i—Si4xxv | 140 (1) |
O11ix—Si3i—O1xii | 103 (2) | Si2xxiii—O3i—Si4xxvii | 136 (5) |
O6x—Si3i—O2xi | 91 (3) | Si1x—O4i—Si4xviii | 130 (4) |
O6x—Si3i—O1xii | 111 (2) | Si2xxi—O5i—Si5xv | 154 (5) |
O2xi—Si3i—O1xii | 110 (2) | Si3iv—O6i—Si6vii | 141 (4) |
O3xiii—Si4i—O12xiv | 99 (3) | Si1ix—O7i—Si5xxxiii | 147 (3) |
O3xiii—Si4i—O4xv | 124 (3) | Si5xiv—O8i—Si6xxxiv | 139 (2) |
O3xiii—Si4i—O2xvi | 120 (3) | Si1xxxv—O9i—Si6vi | 149 (3) |
O12xiv—Si4i—O4xv | 105 (3) | Si2xx—O10i—Si6xxv | 154 (4) |
O12xiv—Si4i—O2xvi | 77 (3) | Si1xxiii—O11i—Si3iii | 144 (3) |
O4xv—Si4i—O2xvi | 114 (3) | Si4xix—O12i—Si5xxiv | 149 (1) |
Symmetry codes: (i) −x, −y, −z; (ii) x−1/2, −y+3/2, −z+2; (iii) x−1/2, y, −z+3/2; (iv) −x+1, y+1/2, −z+3/2; (v) −x+1/2, y+1/2, z; (vi) x, −y+3/2, z+1/2; (vii) x−1/2, −y+3/2, −z+1; (viii) −x+1/2, −y+1, z+1/2; (ix) x+1/2, y, −z+3/2; (x) −x+1, y−1/2, −z+3/2; (xi) x+1/2, −y+1/2, −z+1; (xii) x, −y+1/2, z+1/2; (xiii) −x+1, y+1/2, −z+1/2; (xiv) −x+3/2, y+1/2, z; (xv) −x+3/2, −y+1, z−1/2; (xvi) x+1/2, y, −z+1/2; (xvii) −x+2, y−1/2, −z+3/2; (xviii) −x+3/2, −y+1, z+1/2; (xix) −x+3/2, y−1/2, z; (xx) x, −y+3/2, z−1/2; (xxi) x+1/2, −y+3/2, −z+1; (xxii) −x+3/2, −y+2, z−1/2; (xxiii) −x+1/2, y−1/2, z; (xxiv) x, −y+1/2, z−1/2; (xxv) x−1/2, y, −z+1/2; (xxvi) x−1/2, −y+1/2, −z+1; (xxvii) −x+1, y−1/2, −z+1/2; (xxviii) −x+1/2, −y+1, z−1/2; (xxix) −x+1, −y+1, −z+1; (xxx) x, y−1, z; (xxxi) x, y, z−1; (xxxii) x−1, y, z; (xxxiii) −x+2, y+1/2, −z+3/2; (xxxiv) −x+3/2, −y+2, z+1/2; (xxxv) x+1/2, −y+3/2, −z+2. |