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: 21 _database_code_amcsd 0007886 CELL PARAMETERS: 4.7209 4.5622 6.0394 90.905 93.359 105.959 SPACE GROUP: P1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 124.778 Density (g/cm3): 3.198 MAX. ABS. INTENSITY / VOLUME**2: 5.006783025 RIR: 0.510 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.70 94.81 6.0257 0 0 1 1 19.60 29.89 4.5292 1 0 0 1 20.26 23.27 4.3839 0 1 0 1 23.79 46.71 3.7400 -1 0 1 1 24.03 9.89 3.7027 -1 1 0 1 24.71 73.14 3.6024 0 -1 1 1 25.36 56.33 3.5118 1 0 1 1 25.52 64.46 3.4902 0 1 1 1 27.96 99.67 3.1911 -1 1 1 1 28.62 100.00 3.1195 1 -1 1 1 29.65 37.92 3.0128 0 0 2 1 32.10 79.14 2.7884 1 1 0 1 34.61 14.92 2.5920 -1 -1 1 1 34.66 45.82 2.5879 -1 0 2 1 35.59 6.52 2.5225 0 -1 2 1 36.32 19.67 2.4733 1 1 1 1 36.75 26.42 2.4453 0 1 2 1 36.90 44.87 2.4361 1 0 2 1 38.02 1.38 2.3666 -1 1 2 1 39.02 2.33 2.3084 1 -1 2 1 39.42 6.62 2.2861 -2 1 0 1 40.46 15.72 2.2294 -1 2 0 1 41.18 2.09 2.1920 0 2 0 1 41.56 42.49 2.1728 -2 1 1 1 41.68 6.57 2.1671 -2 0 1 1 42.81 29.32 2.1122 -1 -1 2 1 43.00 11.31 2.1037 2 -1 1 1 43.25 1.96 2.0920 1 -2 1 1 43.30 10.92 2.0898 -1 2 1 1 43.46 17.92 2.0823 0 -2 1 1 43.61 14.87 2.0756 2 0 1 1 44.45 12.89 2.0383 0 2 1 1 45.14 14.10 2.0086 0 0 3 1 45.67 1.58 1.9865 1 1 2 1 48.82 2.91 1.8655 -2 1 2 1 49.22 10.76 1.8513 -2 2 0 1 49.27 3.58 1.8495 0 -1 3 1 50.19 7.01 1.8176 2 1 0 1 50.68 12.02 1.8012 0 -2 2 1 50.92 11.61 1.7935 1 -2 2 1 51.00 6.56 1.7908 -1 2 2 1 51.06 7.94 1.7887 1 2 0 1 51.19 3.29 1.7847 -1 1 3 1 51.25 7.85 1.7825 -2 2 1 1 51.33 5.84 1.7799 2 -1 2 1 51.55 1.38 1.7730 -2 -1 1 1 52.04 2.51 1.7572 2 -2 1 1 52.09 8.49 1.7559 2 0 2 1 52.37 9.94 1.7470 1 -1 3 1 52.60 6.00 1.7401 -1 -2 1 1 53.63 6.84 1.7091 2 1 1 1 54.26 6.27 1.6905 1 2 1 1 54.65 2.49 1.6794 -1 -1 3 1 57.45 8.57 1.6041 -2 -1 2 1 58.24 20.78 1.5842 1 1 3 1 58.61 1.95 1.5751 -1 -2 2 1 58.94 1.91 1.5670 -3 1 0 1 59.48 8.07 1.5540 -2 0 3 1 59.79 13.95 1.5468 -2 1 3 1 60.18 1.60 1.5377 -3 1 1 1 61.01 2.09 1.5188 -1 3 0 1 61.28 2.39 1.5126 2 1 2 1 61.41 6.86 1.5097 3 0 0 1 61.56 4.34 1.5064 0 0 4 1 61.58 3.87 1.5060 0 -2 3 1 61.69 1.60 1.5035 1 2 2 1 62.03 1.95 1.4963 3 -1 1 1 62.16 1.21 1.4934 1 -2 3 1 62.27 7.32 1.4911 -1 2 3 1 62.43 7.93 1.4876 -3 0 1 1 62.92 1.26 1.4771 1 -3 1 1 63.08 2.82 1.4737 2 -1 3 1 63.34 3.98 1.4683 -1 3 1 1 63.68 1.61 1.4613 0 3 0 1 63.83 3.13 1.4583 -1 0 4 1 63.89 1.71 1.4569 0 2 3 1 64.55 3.76 1.4436 -3 2 0 1 64.62 1.24 1.4424 3 0 1 1 64.76 3.38 1.4394 0 -1 4 1 65.19 6.35 1.4311 0 -3 1 1 65.79 3.78 1.4196 -2 3 0 1 66.27 2.06 1.4103 0 1 4 1 66.32 3.42 1.4095 0 3 1 1 66.40 3.58 1.4079 -1 1 4 1 67.14 10.08 1.3942 2 2 0 1 67.31 12.21 1.3911 3 -2 1 1 67.68 5.39 1.3844 -2 3 1 1 67.75 12.29 1.3831 1 -1 4 1 67.98 4.87 1.3790 2 -3 1 1 67.99 3.36 1.3789 -2 2 3 1 68.09 1.81 1.3770 -2 -2 1 1 69.02 3.15 1.3608 -1 -1 4 1 69.10 1.19 1.3594 3 -1 2 1 69.98 4.57 1.3444 2 -2 3 1 70.22 1.18 1.3403 2 2 1 1 70.71 1.66 1.3323 0 -3 2 1 71.28 3.56 1.3231 -3 2 2 1 71.49 1.38 1.3196 3 1 0 1 71.74 3.04 1.3157 3 0 2 1 72.26 4.87 1.3075 -3 -1 1 1 72.40 2.43 1.3053 2 1 3 1 72.61 1.67 1.3020 1 2 3 1 72.87 1.71 1.2980 0 3 2 1 73.00 1.62 1.2960 -2 -2 2 1 73.14 4.02 1.2939 -2 0 4 1 73.23 3.81 1.2926 1 1 4 1 73.50 14.90 1.2885 -2 3 2 1 73.59 4.09 1.2870 -2 1 4 1 73.95 6.02 1.2817 3 -2 2 1 74.08 2.89 1.2798 2 -3 2 1 74.45 11.29 1.2744 -1 -3 1 1 74.66 4.82 1.2713 3 1 1 1 74.71 2.93 1.2705 -3 1 3 1 75.36 8.23 1.2612 0 -2 4 1 76.19 4.14 1.2496 1 3 1 1 76.22 2.54 1.2491 1 -2 4 1 76.35 2.13 1.2473 -1 2 4 1 76.40 12.05 1.2467 -3 0 3 1 77.13 5.65 1.2366 2 2 2 1 77.31 7.01 1.2342 -3 3 0 1 78.18 2.41 1.2227 0 2 4 1 78.47 4.21 1.2189 1 -3 3 1 78.53 7.46 1.2180 2 0 4 1 79.36 3.68 1.2073 -1 -3 2 1 79.62 1.70 1.2042 -1 3 3 1 79.69 4.35 1.2032 3 -1 3 1 79.88 3.48 1.2008 0 -3 3 1 81.25 5.78 1.1840 -1 0 5 1 81.31 2.44 1.1833 -2 2 4 1 81.59 1.14 1.1799 3 1 2 1 81.75 2.71 1.1780 -4 1 0 1 82.77 1.03 1.1661 1 3 2 1 83.00 2.83 1.1634 0 3 3 1 83.79 2.25 1.1545 2 -3 3 1 83.82 1.42 1.1542 2 -2 4 1 83.99 4.00 1.1523 0 1 5 1 84.54 1.24 1.1461 1 0 5 1 84.79 6.78 1.1434 4 -1 1 1 84.82 2.32 1.1430 -4 2 0 1 85.13 4.05 1.1397 -1 4 0 1 85.33 1.88 1.1375 1 -1 5 1 85.74 1.33 1.1332 -4 2 1 1 85.82 2.18 1.1323 4 0 0 1 85.86 1.20 1.1319 -1 -1 5 1 86.39 1.35 1.1263 -4 0 1 1 86.63 1.35 1.1238 2 1 4 1 86.68 1.75 1.1233 1 2 4 1 87.01 3.15 1.1198 -4 1 2 1 87.21 1.23 1.1178 -3 1 4 1 87.51 2.35 1.1147 -2 4 0 1 87.61 4.69 1.1137 2 2 3 1 87.96 3.42 1.1102 -1 -3 3 1 88.67 1.99 1.1031 -3 0 4 1 89.96 1.43 1.0906 -2 -3 1 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.