Retgersite
Ptasiewicz-Bak H, Olovsson I, McIntyre G J
Acta Crystallographica B49 (1993) 192-201
Bonding deformation and superposition in the
electron density of tetragonal NiSO4*6H2O at 25K
Sample: T = 25 K, neutron refinement
Note: anisoU's from ICSD
_database_code_amcsd 0009870
CELL PARAMETERS: 6.7778 6.7778 18.1760 90.000 90.000 90.000
SPACE GROUP: P4_32_12
X-RAY WAVELENGTH: 1.541838
Cell Volume: 834.980
Density (g/cm3): 2.091
MAX. ABS. INTENSITY / VOLUME**2: 22.67365965
RIR: 3.531
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
13.94 8.70 6.3506 1 0 1 8
19.15 6.65 4.6342 1 1 1 8
19.54 30.79 4.5440 0 0 4 2
20.96 100.00 4.2393 1 1 2 8
23.67 4.70 3.7588 1 1 3 8
26.30 9.11 3.3889 2 0 0 4
26.76 4.86 3.3315 2 0 1 8
28.10 1.94 3.1753 2 0 2 8
29.47 1.39 3.0311 2 1 0 8
30.22 15.42 2.9577 2 0 3 8
30.87 2.63 2.8963 1 1 5 8
31.10 2.31 2.8754 2 1 2 8
32.37 1.75 2.7657 1 0 6 8
32.97 17.06 2.7166 2 0 4 8
35.04 13.01 2.5607 1 1 6 8
35.60 5.84 2.5216 2 1 4 8
38.68 11.94 2.3280 2 1 5 8
39.47 1.17 2.2830 1 1 7 8
40.22 1.62 2.2420 3 0 1 8
42.47 7.67 2.1286 3 1 1 8
42.66 4.01 2.1196 2 2 4 8
42.71 4.12 2.1169 3 0 3 8
43.38 5.37 2.0861 3 1 2 8
44.80 1.63 2.0230 3 0 4 8
44.86 3.61 2.0206 3 1 3 8
46.03 4.56 1.9720 2 1 7 8
46.87 1.29 1.9385 3 1 4 8
48.22 6.33 1.8871 2 0 8 8
48.42 2.31 1.8798 3 2 0 8
49.36 5.17 1.8463 3 1 5 8
49.52 1.05 1.8409 3 2 2 8
50.18 3.14 1.8180 2 1 8 8
52.29 7.29 1.7497 3 1 6 8
53.95 5.16 1.6995 1 1 10 8
54.38 3.53 1.6871 4 0 1 8
54.61 1.12 1.6807 2 1 9 8
55.60 1.55 1.6529 3 1 7 8
55.75 4.54 1.6487 2 2 8 8
56.18 1.92 1.6372 4 1 1 8
56.38 2.88 1.6318 4 0 3 8
57.95 1.16 1.5914 3 3 1 8
58.10 1.23 1.5877 4 0 4 8
58.15 1.01 1.5865 4 1 3 8
58.68 1.25 1.5734 3 3 2 8
60.26 2.28 1.5358 4 0 5 8
60.83 1.06 1.5227 3 2 7 8
61.15 1.24 1.5156 4 2 0 8
61.19 1.30 1.5147 0 0 12 2
61.39 2.00 1.5103 4 2 1 8
62.09 1.14 1.4949 4 2 2 8
63.25 1.00 1.4703 4 2 3 8
63.27 1.48 1.4699 3 1 9 8
64.85 1.13 1.4377 4 2 4 8
65.81 1.36 1.4190 4 0 7 8
66.89 2.08 1.3989 4 2 5 8
67.58 1.42 1.3862 3 1 10 8
67.77 1.48 1.3828 2 0 12 8
68.15 1.31 1.3760 3 2 9 8
71.12 1.12 1.3257 5 1 1 8
72.17 1.43 1.3089 4 2 7 8
72.19 1.01 1.3086 3 1 11 8
72.85 2.14 1.2984 5 1 3 8
74.04 1.14 1.2803 2 2 12 8
75.93 2.10 1.2531 1 1 14 8
76.27 1.58 1.2484 5 1 5 8
80.93 1.51 1.1879 4 4 2 8
81.32 2.50 1.1832 5 1 7 8
86.40 1.02 1.1261 5 3 4 8
87.95 1.91 1.1103 5 1 9 8
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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.