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: 1 _database_code_amcsd 0007866 CELL PARAMETERS: 8.6557 8.6557 4.7702 90.000 90.000 90.000 SPACE GROUP: I-4 X-RAY WAVELENGTH: 1.541838 Cell Volume: 357.389 Density (g/cm3): 2.233 MAX. ABS. INTENSITY / VOLUME**2: 16.63008078 RIR: 2.425 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.47 31.00 6.1205 1 1 0 4 20.52 100.00 4.3278 2 0 0 4 21.27 96.46 4.1778 1 0 1 4 29.18 2.86 3.0603 2 2 0 4 29.72 9.00 3.0058 1 2 1 4 29.72 13.92 3.0058 2 1 1 4 32.72 3.93 2.7372 3 1 0 4 32.72 9.49 2.7372 1 3 0 4 36.39 53.23 2.4688 3 0 1 4 37.72 2.67 2.3851 0 0 2 2 40.60 1.92 2.2223 1 1 2 4 42.14 1.37 2.1444 3 2 1 4 42.14 6.14 2.1444 2 3 1 4 43.31 6.42 2.0889 2 0 2 4 47.31 1.70 1.9215 4 1 1 4 47.31 1.13 1.9215 1 4 1 4 50.77 5.54 1.7982 3 1 2 4 50.77 4.78 1.7982 1 3 2 4 54.02 2.05 1.6975 1 5 0 4 56.56 2.36 1.6273 4 3 1 4 56.56 1.42 1.6273 3 4 1 4 56.56 11.53 1.6273 5 0 1 4 57.51 1.78 1.6026 4 0 2 4 59.64 9.44 1.5504 3 3 2 4 60.81 1.23 1.5232 2 5 1 4 61.72 2.39 1.5029 2 4 2 4 63.22 2.79 1.4708 1 2 3 4 64.61 5.36 1.4426 6 0 0 4 67.23 5.18 1.3926 3 0 3 4 67.76 1.94 1.3830 5 1 2 4 67.76 1.18 1.3830 1 5 2 4 68.57 1.71 1.3686 2 6 0 4 68.85 1.52 1.3636 6 1 1 4 68.85 1.75 1.3636 1 6 1 4 71.12 2.31 1.3257 2 3 3 4 71.12 3.43 1.3257 3 2 3 4 73.54 1.03 1.2879 4 4 2 4 74.92 1.20 1.2675 4 1 3 4 75.43 4.20 1.2603 5 3 2 4 75.43 2.53 1.2603 3 5 2 4 76.48 3.79 1.2456 6 3 1 4 76.48 4.33 1.2456 3 6 1 4 77.30 3.15 1.2344 6 0 2 4 81.00 1.35 1.1870 6 2 2 4 82.39 1.74 1.1705 1 1 4 4 84.22 1.11 1.1497 2 0 4 4 86.00 1.91 1.1304 2 5 3 4 87.86 1.23 1.1112 2 2 4 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.