Brucite Mookherjee M, Stixrude L American Mineralogist 91 (2006) 127-134 High-pressure proton disorder in brucite Locality: hypothetical structure calculated with DFT Sample: P = 8.4 GPa Note: cell adjusted to match Figure 2 _database_code_amcsd 0004000 CELL PARAMETERS: 5.3498 5.3498 4.4014 90.000 90.000 120.000 SPACE GROUP: P-3 X-RAY WAVELENGTH: 1.541838 Cell Volume: 109.093 Density (g/cm3): 2.663 MAX. ABS. INTENSITY / VOLUME**2: 19.77675808 RIR: 2.418 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 20.18 43.13 4.4014 0 0 1 2 33.50 3.25 2.6749 1 1 0 6 39.42 99.80 2.2859 1 1 1 6 53.95 21.13 1.6995 1 1 2 6 53.95 16.47 1.6995 2 -1 2 6 59.89 24.79 1.5444 3 0 0 6 63.88 4.80 1.4573 0 3 1 6 63.88 4.82 1.4573 3 0 1 6 73.64 9.36 1.2863 2 -1 3 6 74.09 8.62 1.2797 4 -2 1 6 84.83 3.86 1.1429 4 -2 2 6 84.83 2.98 1.1429 2 2 2 6 88.95 1.61 1.1004 0 0 4 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.