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 = .3 GPa
Note: cell adjusted to match Figure 2
_database_code_amcsd 0003999
CELL PARAMETERS: 5.5407 5.5407 4.8435 90.000 90.000 120.000
SPACE GROUP: P-3
X-RAY WAVELENGTH: 1.541838
Cell Volume: 128.771
Density (g/cm3): 2.256
MAX. ABS. INTENSITY / VOLUME**2: 15.89743194
RIR: 2.295
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
18.32 69.59 4.8435 0 0 1 2
32.31 2.96 2.7703 1 1 0 6
37.40 99.14 2.4048 1 1 1 6
50.02 31.17 1.8233 1 1 2 6
50.02 13.59 1.8233 2 -1 2 6
57.63 26.28 1.5995 3 0 0 6
61.01 6.31 1.5188 0 3 1 6
61.01 6.31 1.5188 3 0 1 6
67.10 12.70 1.3949 2 -1 3 6
67.10 1.11 1.3949 1 1 3 6
70.74 8.71 1.3318 4 -2 1 6
79.09 1.68 1.2109 0 0 4 2
79.76 2.39 1.2024 2 2 2 6
79.76 5.19 1.2024 4 -2 2 6
88.03 1.96 1.1095 2 -1 4 6
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.