MgSi(OH)6 Wunder B, Jahn S, Koch-Muller M, Speziale S American Mineralogist 97 (2012) 1043-1048 The 3.65 A phase, MgSi(OH)6: structural insights from DFT-calculations and T-dependent IR spectroscopy Note: theoretical structure, GGA from P2_12_12_1 _database_code_amcsd 0019162 CELL PARAMETERS: 5.1730 5.2100 7.3710 90.000 89.880 90.000 SPACE GROUP: P2_12_12_1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 198.658 Density (g/cm3): 5.163 MAX. ABS. INTENSITY / VOLUME**2: 39.28837641 RIR: 2.478 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 24.15 59.04 3.6855 0 0 2 2 24.25 100.00 3.6709 1 1 0 4 27.12 1.08 3.2879 1 1 1 4 27.15 1.08 3.2840 -1 1 1 4 34.43 8.29 2.6050 0 2 0 2 34.46 3.74 2.6028 1 1 2 4 34.51 3.73 2.5989 -1 1 2 4 34.68 2.12 2.5865 2 0 0 2 38.70 7.53 2.3266 1 2 0 4 38.87 20.62 2.3167 2 1 0 4 42.66 2.58 2.1192 2 0 2 4 42.75 2.57 2.1151 -2 0 2 4 46.12 5.35 1.9682 1 2 2 4 46.16 5.33 1.9666 -1 2 2 4 46.25 1.98 1.9630 2 1 2 4 46.33 1.97 1.9597 -2 1 2 4 49.46 11.32 1.8427 0 0 4 2 49.67 17.45 1.8354 2 2 0 4 51.28 1.11 1.7817 2 2 1 4 51.32 1.10 1.7804 -2 2 1 4 55.79 10.00 1.6479 1 1 4 4 55.84 17.02 1.6464 1 3 0 4 55.86 9.96 1.6459 -1 1 4 4 55.93 7.78 1.6439 2 2 2 4 56.00 7.74 1.6420 -2 2 2 4 56.19 6.83 1.6370 3 1 0 4 61.65 7.74 1.5044 0 2 4 4 61.69 4.20 1.5036 1 3 2 4 61.73 4.19 1.5028 -1 3 2 4 61.75 2.25 1.5023 2 0 4 4 61.89 2.24 1.4993 -2 0 4 4 61.98 9.44 1.4972 3 1 2 4 62.09 9.38 1.4950 -3 1 2 4 72.58 1.51 1.3025 0 4 0 2 72.65 2.84 1.3014 2 2 4 4 72.78 2.82 1.2995 -2 2 4 4 75.23 1.54 1.2631 1 4 0 4 77.76 2.90 1.2281 1 3 4 4 77.82 2.90 1.2273 -1 3 4 4 78.00 1.25 1.2250 3 1 4 4 78.18 1.24 1.2226 -3 1 4 4 78.30 1.42 1.2211 4 0 2 4 78.42 1.41 1.2195 -4 0 2 4 82.82 1.25 1.1655 1 1 6 4 82.91 1.24 1.1645 -1 1 6 4 83.01 2.26 1.1633 2 4 0 4 83.45 1.23 1.1584 4 2 0 4 87.87 1.60 1.1111 0 2 6 4 87.92 1.11 1.1106 2 0 6 4 88.01 1.60 1.1097 2 4 2 4 88.07 1.60 1.1091 -2 4 2 4 88.10 1.10 1.1088 -2 0 6 4 88.41 3.10 1.1057 4 2 2 4 88.53 3.09 1.1045 -4 2 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.