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 = 119.1 GPa Note: cell adjusted to match Figure 2 _database_code_amcsd 0004001 CELL PARAMETERS: 4.5804 4.5804 4.8435 90.000 90.000 120.000 SPACE GROUP: P-3 X-RAY WAVELENGTH: 1.541838 Cell Volume: 88.003 Density (g/cm3): 3.301 MAX. ABS. INTENSITY / VOLUME**2: 23.02853899 RIR: 2.272 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 18.32 32.67 4.8435 0 0 1 2 39.34 3.75 2.2902 1 1 0 6 43.72 99.81 2.0704 1 1 1 6 55.20 31.69 1.6640 2 -1 2 6 55.20 14.48 1.6640 1 1 2 6 57.04 5.80 1.6145 0 0 3 2 71.33 15.20 1.3222 3 0 0 6 71.50 9.10 1.3196 2 -1 3 6 74.37 2.57 1.2756 0 3 1 6 74.37 2.60 1.2756 3 0 1 6 79.09 2.82 1.2109 0 0 4 2 87.54 2.19 1.1144 -2 -2 1 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.