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: 15 _database_code_amcsd 0007880 CELL PARAMETERS: 5.0980 5.2954 6.9599 110.920 107.558 83.931 SPACE GROUP: P1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 167.327 Density (g/cm3): 2.385 MAX. ABS. INTENSITY / VOLUME**2: 10.01159789 RIR: 1.367 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.21 68.46 6.2332 0 0 1 1 17.93 100.00 4.9463 0 1 0 1 18.25 31.83 4.8605 1 0 0 1 18.69 35.37 4.7478 0 -1 1 1 19.71 1.71 4.5033 -1 0 1 1 23.22 53.61 3.8314 -1 -1 1 1 25.67 27.54 3.4707 -1 1 0 1 25.73 4.10 3.4630 1 1 0 1 26.26 40.94 3.3937 1 0 1 1 26.57 7.34 3.3547 0 1 1 1 28.12 12.67 3.1729 0 -1 2 1 28.64 10.72 3.1166 0 0 2 1 28.84 37.63 3.0960 -1 -1 2 1 28.97 10.04 3.0822 1 -1 1 1 29.32 16.67 3.0462 -1 0 2 1 29.94 9.17 2.9848 -1 1 1 1 34.11 1.77 2.6286 0 -2 1 1 34.76 4.40 2.5809 1 1 1 1 35.64 7.64 2.5194 -2 0 1 1 36.33 10.36 2.4732 0 2 0 1 36.92 2.20 2.4349 -1 -2 1 1 36.99 3.23 2.4302 2 0 0 1 37.80 3.61 2.3800 -2 -1 1 1 37.90 1.64 2.3739 0 -2 2 1 38.07 6.68 2.3637 1 -1 2 1 38.49 6.95 2.3389 1 0 2 1 39.09 5.34 2.3043 0 1 2 1 39.49 1.63 2.2821 -1 -1 3 1 39.59 7.26 2.2765 -1 1 2 1 39.70 2.95 2.2705 -2 -1 2 1 40.90 7.28 2.2062 1 -2 1 1 40.90 2.84 2.2062 -1 2 0 1 40.98 1.99 2.2022 1 2 0 1 41.36 5.77 2.1831 -2 1 0 1 41.43 8.32 2.1793 2 1 0 1 42.16 1.47 2.1432 -1 0 3 1 42.43 3.14 2.1306 -2 1 1 1 43.76 11.24 2.0685 0 2 1 1 45.16 4.51 2.0077 -1 -2 3 1 45.42 2.17 1.9967 2 -1 1 1 46.00 2.61 1.9729 1 -2 2 1 46.57 1.22 1.9502 -2 -1 3 1 47.90 1.23 1.8991 -2 -2 1 1 48.35 1.46 1.8823 -2 1 2 1 48.92 1.97 1.8620 -2 0 3 1 50.33 2.22 1.8131 1 -1 3 1 51.64 3.23 1.7701 -2 -2 3 1 52.59 1.12 1.7401 1 0 3 1 52.67 3.95 1.7377 -1 -1 4 1 52.88 5.42 1.7315 2 2 0 1 53.65 1.89 1.7082 -1 -3 2 1 54.04 2.80 1.6969 2 0 2 1 54.35 1.88 1.6880 -1 -3 1 1 55.09 2.10 1.6669 1 -2 3 1 55.52 1.10 1.6552 -1 -2 4 1 55.75 2.37 1.6488 0 3 0 1 55.79 2.41 1.6478 -3 -1 2 1 56.68 2.73 1.6241 -1 0 4 1 56.83 2.16 1.6202 3 0 0 1 57.02 1.73 1.6152 -2 -1 4 1 57.23 1.41 1.6098 -1 -3 3 1 57.35 3.25 1.6067 1 -3 1 1 58.01 1.35 1.5898 -2 1 3 1 58.15 4.00 1.5865 0 -2 4 1 58.30 1.10 1.5826 0 -3 3 1 59.13 1.01 1.5624 -1 3 0 1 59.40 1.30 1.5561 -3 1 1 1 59.68 1.13 1.5493 1 -3 2 1 59.83 2.37 1.5458 -3 -1 3 1 60.14 1.06 1.5387 3 1 0 1 60.94 1.18 1.5202 -2 -3 2 1 61.17 3.41 1.5151 1 2 2 1 61.36 1.29 1.5109 1 1 3 1 62.20 3.53 1.4924 -2 2 2 1 63.28 1.30 1.4697 3 0 1 1 64.18 1.57 1.4511 -3 -2 3 1 64.65 5.23 1.4418 3 -1 1 1 64.82 1.75 1.4384 -1 3 1 1 66.72 2.52 1.4019 -1 1 4 1 67.07 1.37 1.3955 2 0 3 1 68.89 3.30 1.3630 2 3 0 1 69.14 2.05 1.3587 0 1 4 1 69.22 2.79 1.3574 2 -2 3 1 70.05 4.50 1.3432 -3 -2 4 1 70.97 2.73 1.3281 -2 -2 5 1 71.02 1.27 1.3272 -3 0 4 1 71.41 1.12 1.3210 0 -1 5 1 72.22 1.07 1.3080 0 -2 5 1 72.23 1.15 1.3080 -1 -4 2 1 72.24 2.33 1.3078 -2 2 3 1 72.69 2.79 1.3008 -2 3 1 1 72.78 2.89 1.2994 3 -1 2 1 73.37 1.34 1.2904 2 2 2 1 73.86 1.72 1.2831 -3 -3 2 1 74.40 2.22 1.2751 -1 -4 1 1 74.65 2.42 1.2714 0 -4 3 1 74.94 1.59 1.2672 -3 2 2 1 75.28 1.02 1.2623 1 2 3 1 76.40 2.02 1.2466 0 0 5 1 76.93 2.72 1.2393 1 -4 1 1 77.50 1.87 1.2316 1 1 4 1 77.59 1.13 1.2305 -2 -3 5 1 78.13 1.51 1.2233 2 3 1 1 78.76 1.85 1.2151 4 0 0 1 78.78 2.15 1.2148 0 -3 5 1 79.11 1.04 1.2106 3 1 2 1 80.12 1.83 1.1978 -3 1 4 1 80.95 1.35 1.1876 1 -1 5 1 81.39 1.04 1.1824 -4 -2 3 1 81.73 2.03 1.1783 -1 2 4 1 88.87 1.48 1.1011 2 4 0 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.