Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Note: Obvious typo in the x-coordinate of D2 corrected
Sample: T = 20 K
_database_code_amcsd 0008882
CELL PARAMETERS: 5.7991 15.1251 6.1840 90.000 116.429 90.000
SPACE GROUP: Ia
X-RAY WAVELENGTH: 1.541838
Cell Volume: 485.722
Density (g/cm3): 2.353
MAX. ABS. INTENSITY / VOLUME**2: 10.08008185
RIR: 1.395
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
11.70 100.00 7.5626 0 2 0 2
18.06 1.82 4.9116 1 1 0 2
21.06 92.54 4.2174 -1 2 1 2
23.53 6.30 3.7813 0 4 0 2
24.61 1.86 3.6173 1 3 0 2
29.45 71.13 3.0334 -1 4 1 2
29.63 4.67 3.0154 -1 1 2 2
30.73 45.55 2.9095 1 2 1 2
31.42 8.75 2.8467 -2 1 1 2
32.33 1.54 2.7688 0 0 2 1
33.76 2.85 2.6548 0 5 1 2
34.14 3.92 2.6266 -1 3 2 2
34.31 5.36 2.6139 1 5 0 2
34.50 40.92 2.6001 0 2 2 2
34.54 26.86 2.5965 2 0 0 1
35.33 4.30 2.5404 -2 0 2 1
35.61 1.05 2.5208 0 6 0 2
35.73 2.65 2.5128 -2 3 1 2
37.13 13.68 2.4212 1 4 1 2
37.34 13.02 2.4082 -2 2 2 2
39.92 4.04 2.2582 -1 6 1 2
41.88 19.18 2.1572 -1 5 2 2
42.22 16.71 2.1405 2 4 0 2
42.89 2.08 2.1087 -2 4 2 2
43.23 5.80 2.0929 -2 5 1 2
43.77 8.01 2.0681 1 1 2 2
45.04 1.70 2.0129 0 7 1 2
45.08 3.17 2.0112 2 1 1 2
45.47 5.38 1.9949 1 7 0 2
45.84 7.27 1.9796 -1 2 3 2
46.34 6.04 1.9595 -2 1 3 2
47.11 1.25 1.9289 1 3 2 2
48.13 2.28 1.8906 0 8 0 2
48.41 4.19 1.8804 -3 1 2 2
48.86 15.77 1.8640 0 6 2 2
49.14 7.26 1.8539 -3 2 1 2
49.55 1.71 1.8398 -2 3 3 2
50.46 13.56 1.8087 2 6 0 2
50.63 11.57 1.8029 -1 4 3 2
51.04 9.81 1.7894 -2 6 2 2
51.52 1.14 1.7739 -3 3 2 2
51.58 2.49 1.7719 -1 8 1 2
52.81 1.15 1.7334 0 3 3 2
53.32 1.04 1.7182 1 5 2 2
53.72 10.18 1.7064 -3 4 1 2
55.61 2.79 1.6527 -3 2 3 2
56.78 3.16 1.6214 1 8 1 2
57.29 1.54 1.6081 0 9 1 2
57.65 1.07 1.5989 1 9 0 2
57.97 3.60 1.5910 -1 6 3 2
59.17 3.01 1.5614 0 8 2 2
59.84 3.10 1.5457 -3 4 3 2
59.95 1.47 1.5429 2 2 2 2
60.14 6.30 1.5386 -2 0 4 1
60.58 3.91 1.5284 2 8 0 2
61.10 3.70 1.5167 -2 8 2 2
61.50 3.23 1.5077 -2 2 4 2
61.79 1.03 1.5014 1 7 2 2
64.25 2.06 1.4496 -1 10 1 2
64.27 2.17 1.4493 -4 0 2 1
64.32 4.07 1.4484 3 2 1 2
65.57 4.65 1.4237 1 4 3 2
65.59 1.43 1.4234 -4 2 2 2
66.51 1.49 1.4058 -3 6 3 2
66.55 1.18 1.4052 -4 1 1 2
67.53 1.42 1.3871 -4 1 3 2
67.68 3.11 1.3844 0 0 4 1
68.22 3.11 1.3747 3 4 1 2
68.85 5.30 1.3636 1 10 1 2
69.98 1.13 1.3444 -3 8 1 2
70.46 4.66 1.3364 2 6 2 2
70.58 1.17 1.3345 0 11 1 2
70.90 1.09 1.3292 1 11 0 2
71.89 1.93 1.3133 -2 6 4 2
72.74 1.54 1.3000 0 4 4 2
72.86 3.05 1.2983 4 0 0 1
74.10 2.22 1.2795 4 2 0 2
74.51 1.32 1.2735 3 6 1 2
75.34 1.85 1.2615 -3 8 3 2
75.70 1.83 1.2564 -4 6 2 2
78.13 1.07 1.2233 -1 12 1 2
78.59 2.60 1.2173 -1 10 3 2
78.88 1.94 1.2135 0 6 4 2
79.11 2.63 1.2106 2 8 2 2
80.48 1.58 1.1934 -3 2 5 2
80.48 1.01 1.1934 -2 8 4 2
80.55 1.67 1.1925 1 8 3 2
81.06 2.07 1.1863 -3 10 1 2
81.37 2.50 1.1826 -1 2 5 2
83.82 1.70 1.1542 4 6 0 2
84.08 1.75 1.1512 -3 4 5 2
84.17 1.10 1.1502 -4 -8 2 2
84.45 1.69 1.1472 0 12 2 2
84.97 1.77 1.1415 -1 4 5 2
85.63 3.48 1.1344 -4 6 4 2
86.12 2.54 1.1291 -2 12 2 2
86.21 3.75 1.1281 -3 10 3 2
87.29 1.88 1.1170 0 8 4 2
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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.