Name and formula

Reference code: 01-077-0198

Compound name: Chromium Potassium Sulfate Hydrate

PDF index name: Chromium Potassium Sulfate Hydrate

Empirical formula: CrH24KO20S2

Chemical formula: CrK ( SO4 )2 ( H2O )12

Crystallographic parameters

Crystal system: Cubic

Space group: Pa-3
Space group number: 205

a (Å): 12.2000
b (Å): 12.2000
c (Å): 12.2000
Alpha (°): 90.0000
Beta (°): 90.0000
Gamma (°): 90.0000

Volume of cell (10^6 pm^3): 1815.85

Z: 4.00

RIR: 1.59

Status, subfiles and quality

Status: Alternate Pattern

Subfiles: Common Phase
Forensic
ICSD Pattern
Inorganic
Quality: Blank (B)

Comments

ANX: ABC2X20
ICSD collection code: 38232
Creation Date: 26/07/2010
Modification Date: 18/01/2012
ANX: ABC2X20
Analysis: H24 Cr1 K1 O20 S2
Formula from original source: Cr K (S O4)2 (H2 O)12
ICSD Collection Code: 38232
Minor Warning: No e.s.d reported/abstracted on the cell dimension. No R
factors reported/abstracted
Significant Warning: Reported displacement parameters on non H atoms are outside
the range 0.001<U<0.1. Ueq=0.012 used in the calculation
Wyckoff Sequence: d3 c2 b a(PA3-)
Unit Cell Data Source: Single Crystal.

References

Primary reference: Calculated from ICSD using POWD-12++, (2004)

Structure: Bacon, G.E., Gardner, W.E., Proc. R. Soc. London, Ser. A, 246,
79, (1958)

Peak list
No. h k l d [A] 2Theta[deg] I [%]
1 1 1 1 7.04370 12.557 25.4
2 2 0 0 6.10000 14.509 1.9
3 2 1 0 5.45600 16.233 5.7
4 2 1 1 4.98060 17.794 20.1
5 2 2 0 4.31340 20.574 100.0
6 2 2 1 4.06670 21.837 47.6
7 3 1 1 3.67840 24.176 19.7
8 2 2 2 3.52180 25.268 7.3
9 0 2 3 3.38370 26.318 2.2
10 1 2 3 3.26060 27.330 35.7
11 4 0 0 3.05000 29.258 47.8
12 4 1 0 2.95890 30.180 21.2
13 4 1 1 2.87560 31.076 4.6
14 3 3 1 2.79890 31.950 19.6
15 4 2 0 2.72800 32.803 17.9
16 4 2 1 2.66230 33.636 0.7
17 3 3 2 2.60100 34.454 14.3
18 4 2 2 2.49030 36.037 13.8
19 4 3 0 2.44000 36.806 0.8
20 4 3 1 2.39260 37.562 0.8
21 5 1 1 2.34790 38.305 5.6
22 4 3 2 2.26550 39.755 7.2
23 1 2 5 2.22740 40.465 6.6
24 4 4 0 2.15670 41.853 8.1
25 4 4 1 2.12380 42.532 1.6
26 4 3 3 2.09230 43.204 0.1
27 1 3 5 2.06220 43.867 5.6
28 6 0 0 2.03330 44.524 10.1
29 6 1 0 2.00570 45.170 3.3
30 6 1 1 1.97910 45.812 6.2
31 0 2 6 1.92900 47.072 27.6
32 6 2 1 1.90530 47.694 0.3
33 5 4 1 1.88250 48.308 1.9
34 5 3 3 1.86050 48.916 3.2
35 6 2 2 1.83920 49.521 4.2
36 6 3 0 1.81870 50.117 1.6
37 6 3 1 1.79880 50.711 6.7
38 4 4 4 1.76090 51.882 0.9
39 6 3 2 1.74290 52.459 0.2
40 5 4 3 1.72530 53.035 3.8
41 7 1 1 1.70830 53.605 3.6
42 6 4 0 1.69180 54.170 5.9
43 6 4 1 1.67580 54.730 3.3
44 7 2 1 1.66020 55.288 0.9
45 6 4 2 1.63030 56.392 13.7
46 7 2 2 1.61590 56.940 6.0
47 5 5 3 1.58830 58.023 2.2
48 6 5 0 1.56200 59.096 0.8
49 6 5 1 1.54940 59.625 2.7
50 8 0 0 1.52500 60.678 0.1
51 8 1 0 1.51320 61.202 1.6
52 1 4 7 1.50170 61.721 1.2
53 7 3 3 1.49050 62.237 0.4
54 8 2 0 1.47950 62.752 8.4
55 2 4 7 1.46870 63.266 1.4
56 3 5 6 1.45820 63.775 0.3
57 6 6 0 1.43780 64.789 6.1
58 8 3 0 1.42790 65.294 0.3
59 8 3 1 1.41820 65.797 0.5
60 1 5 7 1.40870 66.298 2.0
61 6 6 2 1.39940 66.796 1.8
62 8 3 2 1.39030 67.291 0.9
63 2 5 7 1.38140 67.783 0.1
64 0 4 8 1.36400 68.768 2.5
65 8 4 1 1.35560 69.255 3.2
66 8 3 3 1.34730 69.743 0.1
67 3 5 7 1.33910 70.232 0.3
68 2 4 8 1.33110 70.718 1.7
69 0 6 7 1.32330 71.198 0.9
70 7 6 1 1.31560 71.678 0.8
71 6 6 4 1.30050 72.642 3.6
72 9 2 2 1.29320 73.119 2.7
73 4 5 7 1.28600 73.595 1.2
74 9 3 1 1.27890 74.072 0.3
75 2 5 8 1.26510 75.018 0.1
76 7 6 3 1.25830 75.494 1.3
77 8 4 4 1.24520 76.430 1.2
78 0 4 9 1.23870 76.904 0.1
79 9 4 1 1.23240 77.370 0.3
80 7 7 1 1.22620 77.835 0.8
81 10 0 0 1.22000 78.306 1.2
82 8 6 1 1.21400 78.768 2.9
83 10 1 1 1.20800 79.236 0.2
84 8 6 2 1.19630 80.167 7.3
85 8 5 4 1.19060 80.629 0.4
86 9 4 3 1.18500 81.090 0.7
87 7 7 3 1.17940 81.556 0.4
88 10 2 2 1.17400 82.011 1.4
89 10 3 0 1.16860 82.472 0.9
90 10 3 1 1.16320 82.940 1.0
91 8 7 0 1.14770 84.315 0.6
92 8 7 1 1.14260 84.779 0.9
93 3 5 9 1.13770 85.230 0.6
94 4 6 8 1.13270 85.696 2.0
95 10 4 1 1.12790 86.149 1.7
96 9 6 1 1.12310 86.608 0.4
97 10 4 2 1.11370 87.523 0.8
98 2 6 9 1.10910 87.979 0.8
 99 4 5 9 1.10450 88.441 0.7
100 11 1 1 1.10000 88.898 0.1
101 3 4 10 1.09120 89.808 0.3
102 10 5 1 1.08690 90.261 0.7
103 8 8 0 1.07830 91.182 1.0
104 11 2 2 1.07420 91.630 0.7
105 9 5 5 1.06590 92.552 0.1
106 10 4 4 1.06190 93.004 0.1
107 9 6 4 1.05790 93.461 0.4
108 2 7 9 1.05390 93.925 0.3
109 0 6 10 1.04610 94.844 1.7
110 0 4 11 1.04230 95.299 0.1
111 1 4 11 1.03850 95.760 0.4
112 11 3 3 1.03480 96.214 0.3
113 2 6 10 1.03110 96.674 0.3

Structure
No. Name Elem. X Y Z Biso sof Wyck.
1 H1 H 0.00200 0.20500 0.27900 3.9000 1.0000 24d
2 H2 H 0.12200 0.16500 0.29700 4.4000 1.0000 24d
3 H3 H 0.03500 0.08700 0.19900 4.1000 1.0000 24d
4 H4 H 0.02900 0.04800 0.20800 2.5000 1.0000 24d
5 O1 O 0.04900 0.14000 0.30600 2.8000 1.0000 24d
6 O2 O 0.01200 0.01700 0.15800 2.5000 1.0000 24d
7 O3 O 0.26300 0.43200 0.30300 6.9000 1.0000 24d
8 O4 O 0.23800 0.23800 0.23800 8.0000 1.0000 8c
9 S1 S 0.30900 0.30900 0.30900 2.2000 1.0000 8c
10 K1 K 0.50000 0.50000 0.50000 3.0000 1.0000 4b
11 CR1 Cr 0.00000 0.00000 0.00000 3.0000 1.0000 4a

Stick Pattern