SiO2 Boisen M B, Gibbs G V, Bukowinski M S T Physics and Chemistry of Minerals 21 (1994) 269-284 Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule Sample: 22 _database_code_amcsd 0007887 CELL PARAMETERS: 4.2166 4.0206 7.6423 90.000 119.667 90.000 SPACE GROUP: Pc X-RAY WAVELENGTH: 1.541838 Cell Volume: 112.579 Density (g/cm3): 3.544 MAX. ABS. INTENSITY / VOLUME**2: 9.459866852 RIR: 0.869 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 22.11 6.40 4.0206 0 1 0 2 24.29 100.00 3.6639 1 0 0 1 25.91 52.53 3.4393 0 1 1 2 26.85 60.96 3.3203 0 0 2 1 30.76 12.13 2.9069 -1 1 1 2 33.08 75.83 2.7081 1 1 0 2 34.23 53.88 2.6199 -1 1 2 2 35.05 42.03 2.5601 0 1 2 2 40.31 35.39 2.2376 1 1 1 2 42.23 36.60 2.1398 -1 1 3 2 42.99 17.62 2.1038 -2 0 2 1 45.02 5.89 2.0138 1 0 2 1 45.10 2.14 2.0103 0 2 0 2 47.24 14.89 1.9241 0 2 1 2 47.65 16.16 1.9084 -1 0 4 1 48.86 4.45 1.8640 -2 1 2 2 50.05 7.77 1.8223 -2 1 1 2 50.30 3.45 1.8139 -1 2 1 2 50.70 1.04 1.8006 1 1 2 2 51.69 3.65 1.7683 -2 1 3 2 51.88 3.17 1.7624 1 2 0 2 52.68 5.20 1.7374 -1 2 2 2 53.03 14.00 1.7269 -2 0 4 1 53.12 7.55 1.7240 -1 1 4 2 53.27 6.95 1.7197 0 2 2 2 55.09 20.92 1.6671 2 1 0 2 55.34 4.03 1.6601 0 0 4 1 57.18 6.77 1.6110 1 2 1 2 58.68 4.69 1.5733 -1 2 3 2 60.32 14.40 1.5345 0 1 4 2 62.40 9.82 1.4882 0 2 3 2 63.24 1.42 1.4704 1 1 3 2 63.35 5.65 1.4682 2 1 1 2 64.07 23.31 1.4534 -2 2 2 2 65.07 4.48 1.4334 -2 2 1 2 65.62 12.51 1.4227 1 2 2 2 66.47 1.88 1.4066 -2 2 3 2 67.33 2.33 1.3907 -3 0 2 1 67.54 2.78 1.3869 -2 1 5 2 67.70 1.97 1.3841 -1 2 4 2 69.41 2.81 1.3541 2 2 0 2 69.85 2.95 1.3467 2 0 2 1 70.23 1.56 1.3402 0 3 0 2 71.20 1.02 1.3243 -3 1 3 2 71.83 2.43 1.3143 -3 1 2 2 71.86 1.84 1.3137 0 3 1 2 72.10 3.18 1.3099 -2 2 4 2 73.34 3.58 1.2909 1 0 4 1 73.82 7.59 1.2836 -3 1 4 2 74.06 6.22 1.2801 0 2 4 2 74.27 2.28 1.2770 -1 3 1 2 74.27 5.35 1.2769 2 1 2 2 75.18 4.54 1.2638 -2 0 6 1 75.37 4.31 1.2611 0 1 5 2 75.66 5.52 1.2570 -3 1 1 2 76.20 3.05 1.2494 -1 3 2 2 76.63 6.64 1.2434 -1 0 6 1 76.68 4.63 1.2428 0 3 2 2 76.82 1.98 1.2409 2 2 1 2 77.69 1.08 1.2291 1 1 4 2 78.28 6.76 1.2213 3 0 0 1 79.32 2.12 1.2079 -1 2 5 2 79.50 5.00 1.2056 -2 1 6 2 79.57 7.30 1.2048 -3 1 5 2 79.96 4.88 1.1999 1 3 1 2 80.71 2.32 1.1906 -2 2 5 2 81.25 5.98 1.1840 -1 3 3 2 84.08 1.06 1.1513 -3 0 6 1 84.17 1.21 1.1503 -3 -2 3 2 84.51 3.16 1.1464 0 3 3 2 84.76 1.82 1.1437 -3 -2 2 2 86.00 1.65 1.1303 -2 -3 2 2 87.41 2.47 1.1157 1 3 2 2 87.73 1.93 1.1125 2 1 3 2 88.17 1.25 1.1081 0 2 5 2 88.30 4.08 1.1068 -3 1 6 2 88.30 2.96 1.1068 0 0 6 1 89.32 2.25 1.0968 -1 3 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.