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, LDA from Pnam _database_code_amcsd 0019159 CELL PARAMETERS: 4.9580 5.0560 7.1400 90.000 89.870 90.000 SPACE GROUP: P2_1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 178.983 Density (g/cm3): 2.865 MAX. ABS. INTENSITY / VOLUME**2: 9.512320578 RIR: 1.081 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 21.54 8.62 4.1262 0 1 1 2 21.80 4.19 4.0768 1 0 1 2 21.85 6.76 4.0681 -1 0 1 2 24.94 62.61 3.5700 0 0 2 2 25.16 100.00 3.5400 1 1 0 2 28.12 1.78 3.1736 1 1 1 2 28.15 1.84 3.1695 -1 1 1 2 35.51 13.87 2.5280 0 2 0 1 35.69 5.56 2.5157 1 1 2 2 35.75 4.86 2.5117 -1 1 2 2 36.24 1.23 2.4790 2 0 0 2 37.75 8.27 2.3830 0 2 1 2 40.03 13.78 2.2521 1 2 0 2 40.53 19.31 2.2258 2 1 0 2 42.06 8.94 2.1485 1 2 1 2 42.08 17.90 2.1475 1 0 3 2 42.08 5.78 2.1472 -1 2 1 2 42.15 16.63 2.1437 -1 0 3 2 42.52 13.91 2.1262 2 1 1 2 42.57 7.03 2.1237 -2 1 1 2 44.44 4.03 2.0384 2 0 2 2 44.54 5.56 2.0341 -2 0 2 2 45.91 2.41 1.9766 1 1 3 2 45.98 4.17 1.9736 -1 1 3 2 47.72 3.60 1.9057 1 2 2 2 47.77 4.87 1.9039 -1 2 2 2 48.22 4.69 1.8871 -2 1 2 2 51.17 11.13 1.7850 0 0 4 2 51.64 15.37 1.7700 2 2 0 2 52.83 4.04 1.7329 0 2 3 2 57.78 20.33 1.5957 1 3 0 2 57.81 16.62 1.5949 1 1 4 2 57.89 6.50 1.5928 -1 1 4 2 58.13 6.13 1.5868 2 2 2 2 58.22 14.60 1.5848 -2 2 2 2 58.78 6.58 1.5709 3 1 0 2 60.30 2.17 1.5349 3 1 1 2 63.84 9.62 1.4581 0 2 4 2 63.88 3.17 1.4572 1 3 2 2 63.92 6.68 1.4564 -1 3 2 2 64.23 4.64 1.4501 2 0 4 2 64.79 8.82 1.4390 3 1 2 2 64.90 14.90 1.4367 -3 1 2 2 65.69 1.21 1.4214 2 2 3 2 71.95 1.90 1.3123 3 1 3 2 72.12 1.11 1.3097 -3 1 3 2 75.17 1.54 1.2640 0 4 0 1 75.60 2.59 1.2579 2 2 4 2 75.74 2.54 1.2558 -2 2 4 2 76.64 1.22 1.2433 0 2 5 2 78.01 1.58 1.2248 1 4 0 2 79.51 1.73 1.2054 -1 2 5 2 79.68 2.57 1.2034 2 3 3 2 79.78 1.37 1.2020 -2 3 3 2 79.88 1.37 1.2008 -2 1 5 2 80.75 3.59 1.1901 1 3 4 2 80.82 2.92 1.1892 -1 3 4 2 81.75 1.14 1.1780 -3 1 4 2 82.28 1.98 1.1718 4 0 2 2 82.42 1.03 1.1701 -4 0 2 2 86.28 2.38 1.1274 -1 1 6 2 86.41 2.72 1.1261 2 4 0 2 86.91 1.86 1.1209 3 3 2 2 87.35 1.21 1.1163 0 4 3 2 87.69 1.31 1.1129 4 2 0 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.