Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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ANHYDRITE
1
CaSO(4)
Orthorhombic A mma Z = 4
R =0.016 NR =284
18 .9 .1990
Ref.Str.:
Hawthorne F.C., Ferguson R.B. (1975)
* Canad. Mineral., 13, 289-292
Reserv:
See U(ij) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.993 alpha = 90.0
b = 6.995 beta = 90.0
c = 6.245 gamma = 90.0
Unit cell volume (cub. angs.) = 305.48
Molar volume ( cub.cm/mol.) = 46.0
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.75 0.0 0.3476 0.65 Ca = 1.00
2 0.25 0.0 0.1556 0.55 S = 1.00
3 0.25 0.1699 0.0162 0.99 O = 1.00
4 0.0819 0.0 0.2975 0.94 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.75 0.0 0.3476
2 2 0.25 0.0 0.1556
3 3 0.25 0.1699 0.0162
4 4 0.0819 0.0 0.2975
5 1 0.25 0.0 0.6524
6 2 0.75 0.0 0.8444
7 3 0.75 0.8301 0.9838
8 4 0.9181 0.0 0.7025
9 3 0.25 0.8301 0.0162
10 3 0.75 0.1699 0.9838
11 4 0.4181 0.0 0.2975
12 4 0.5819 0.0 0.7025
13 1 0.75 0.5 0.8476
14 2 0.25 0.5 0.6556
15 3 0.25 0.3301 0.5162
16 4 0.4181 0.5 0.7975
17 1 0.25 0.5 0.1524
18 2 0.75 0.5 0.3444
19 3 0.75 0.6699 0.4838
20 4 0.5819 0.5 0.2025
21 3 0.25 0.6699 0.5162
22 3 0.75 0.3301 0.4838
23 4 0.0819 0.5 0.7975
24 4 0.9181 0.5 0.2025
X-ray density (g/cm cub.) = 2.96
MU (1/cm) = 219.22 Mass attenuation coefficient (cm**2/g) = 74.084
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.342 4
2.564 3
2.5088 4
2.564 3
2.342 4
2.5088 4
2.4607 3
2.4607 3
2 S 1.98 4
1.4732 3
1.4721 4
1.4732 3
1.4721 4
3 O 3.264 7
2.4249 4
3.2615 4
2.3769 3
2.4249 4
3.2615 4
2.929 4
2.929 4
4 O 3.264 8
2.4249 3
3.2615 3
2.7765 4
2.4249 3
3.2615 3
2.351 4
2.929 3
2.929 3
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 1 1 9.517 19.035 0.107 70.23 4 2.4 1.8
2 1 1 1 11.46 22.919 0.129 47.78 8 18.6 141.3
3 0 2 0 12.723 25.446 0.143 38.37 2 140.7 1627.0
4 2 0 0 12.727 25.453 0.143 38.35 2 141.6 1647.1
5 0 0 2 14.282 28.563 0.16 30.04 2 32.2 66.5
6 1 0 2 15.674 31.348 0.175 24.61 4 97.5 1002.2
7 2 1 1 15.989 31.978 0.179 23.58 8 21.6 93.9
8 2 2 0 18.15 36.3 0.202 17.89 4 56.0 240.7
9 0 2 2 19.311 38.622 0.215 15.6 4 91.0 554.2
10 2 0 2 19.313 38.627 0.215 15.6 4 23.4 36.7
11 1 2 2 20.399 40.798 0.226 13.81 8 74.5 656.9
12 0 3 1 20.648 41.297 0.229 13.44 4 58.4 196.7
13 1 3 1 21.681 43.361 0.24 12.05 8 4.8 2.4
14 3 1 1 21.685 43.371 0.24 12.05 8 43.7 197.0
15 0 1 3 22.71 45.42 0.251 10.86 4 55.9 145.3
16 2 2 2 23.413 46.826 0.258 10.13 8 35.0 106.6
17 1 1 3 23.67 47.341 0.261 9.88 8 11.0 10.3
18 3 0 2 24.354 48.708 0.268 9.27 4 108.0 462.9
19 2 3 1 24.569 49.138 0.27 9.08 8 35.5 98.1
20 0 4 0 26.134 52.268 0.286 7.89 2 102.4 177.2
21 4 0 0 26.142 52.284 0.286 7.89 2 100.8 171.9
22 2 1 3 26.391 52.783 0.289 7.72 8 11.2 8.3
23 3 2 2 27.872 55.744 0.303 6.82 8 89.2 464.7
24 4 1 1 28.074 56.147 0.305 6.71 8 12.2 8.5
25 3 3 1 28.899 57.798 0.314 6.28 8 37.8 77.0
26 2 4 0 29.505 59.009 0.32 5.99 4 51.4 67.9
27 4 2 0 29.51 59.02 0.32 5.99 4 49.7 63.5
28 0 0 4 29.563 59.125 0.32 5.97 2 22.2 6.3
29 0 3 3 29.738 59.477 0.322 5.89 4 3.6 0.3
30 0 4 2 30.321 60.643 0.328 5.64 4 61.3 90.8
31 4 0 2 30.329 60.657 0.328 5.63 4 10.2 2.5
32 1 0 4 30.366 60.732 0.328 5.62 4 27.4 18.1
33 1 3 3 30.539 61.078 0.33 5.55 8 20.8 20.6
34 3 1 3 30.543 61.085 0.33 5.55 8 16.6 13.1
35 1 4 2 31.113 62.226 0.335 5.32 8 60.9 169.2
36 0 2 4 32.704 65.408 0.351 4.78 4 57.7 68.2
37 2 0 4 32.706 65.411 0.351 4.78 4 36.5 27.3
38 2 3 3 32.872 65.744 0.352 4.72 8 26.6 28.7
39 2 4 2 33.423 66.847 0.358 4.56 8 25.3 25.0
40 4 2 2 33.429 66.857 0.358 4.56 8 28.8 32.4
41 1 2 4 33.464 66.928 0.358 4.55 8 41.7 67.6
42 0 5 1 34.35 68.699 0.366 4.31 4 2.0 0.1
43 4 3 1 34.356 68.713 0.366 4.3 8 24.9 22.9
44 1 5 1 35.092 70.184 0.373 4.12 8 6.8 1.7
45 5 1 1 35.102 70.204 0.373 4.12 8 7.6 2.1
46 2 2 4 35.696 71.392 0.379 3.99 8 67.1 153.7
47 4 1 3 35.86 71.721 0.38 3.95 8 8.2 2.3
48 3 0 4 36.428 72.856 0.385 3.83 4 57.1 53.5
49 3 3 3 36.586 73.173 0.387 3.8 8 3.7 0.4
50 3 4 2 37.113 74.225 0.392 3.7 8 73.3 170.4
51 5 0 2 37.119 74.238 0.392 3.7 4 60.8 58.5
52 2 5 1 37.281 74.562 0.393 3.67 8 11.6 4.2
53 4 4 0 38.537 77.073 0.404 3.46 4 47.2 33.1
54 0 1 5 38.79 77.581 0.407 3.42 4 9.4 1.3
55 3 2 4 39.297 78.594 0.411 3.35 8 66.1 125.3
56 1 1 5 39.5 79.0 0.413 3.32 8 11.6 3.8
57 5 2 2 39.971 79.943 0.417 3.26 8 51.9 75.2
58 3 5 1 40.835 81.67 0.424 3.16 8 21.4 12.4
59 5 3 1 40.841 81.683 0.425 3.16 8 3.9 0.4
60 0 6 0 41.354 82.708 0.429 3.1 2 100.5 67.2
61 6 0 0 41.369 82.737 0.429 3.1 2 100.6 67.3
62 0 4 4 41.406 82.812 0.429 3.1 4 47.3 29.7
63 4 0 4 41.412 82.825 0.429 3.09 4 32.9 14.3
64 0 5 3 41.558 83.117 0.431 3.08 4 29.9 11.8
65 4 3 3 41.565 83.129 0.431 3.08 8 20.1 10.7
66 2 1 5 41.612 83.223 0.431 3.08 8 20.1 10.6
67 4 4 2 42.073 84.146 0.435 3.03 8 22.5 13.2
68 1 4 4 42.106 84.211 0.435 3.03 8 35.7 33.2
69 1 5 3 42.258 84.515 0.437 3.02 8 5.5 0.8
70 5 1 3 42.267 84.534 0.437 3.01 8 6.6 1.1
71 6 1 1 42.943 85.886 0.442 2.96 8 0.0 0.0
72 2 6 0 44.145 88.289 0.452 2.88 4 68.4 57.7
73 6 2 0 44.157 88.315 0.452 2.87 4 68.4 57.7
74 2 4 4 44.196 88.392 0.453 2.87 8 55.1 74.8
75 4 2 4 44.201 88.401 0.453 2.87 8 56.5 78.6
76 2 5 3 44.347 88.694 0.454 2.86 8 6.7 1.1
77 0 3 5 44.397 88.794 0.454 2.86 4 30.1 11.1
78 0 6 2 44.851 89.701 0.458 2.84 4 18.8 4.3
79 6 0 2 44.865 89.73 0.458 2.84 4 18.7 4.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 1 1 11.46 22.919 3.87703 141.3 4.3 4.3 5.6
2 2 0 0 12.727 25.453 3.4965 3274.1 100.0 100.0 5.6
3 0 0 2 14.282 28.563 3.1225 66.5 2.0 2.0 5.6
4 1 0 2 15.674 31.348 2.85118 1002.2 30.6 30.5 5.6
5 2 1 1 15.989 31.978 2.79646 93.9 2.9 2.9 5.6
6 2 2 0 18.15 36.3 2.47275 240.7 7.4 7.3 5.7
7 0 2 2 19.311 38.622 2.32928 590.9 18.0 17.8 5.7
8 1 2 2 20.399 40.798 2.20991 656.9 20.1 19.8 5.7
9 0 3 1 20.648 41.297 2.18438 196.7 6.0 5.9 5.7
10 3 1 1 21.685 43.371 2.0846 199.4 6.1 6.0 5.7
11 0 1 3 22.71 45.42 1.99519 145.3 4.4 4.4 5.7
12 2 2 2 23.413 46.826 1.93852 106.6 3.3 3.2 5.7
13 3 0 2 24.354 48.708 1.86792 462.9 14.1 13.8 5.7
14 2 3 1 24.569 49.138 1.85257 98.1 3.0 2.9 5.7
15 0 4 0 26.134 52.268 1.74875 349.0 10.7 10.4 5.8
16 3 2 2 27.872 55.744 1.64766 464.7 14.2 13.8 5.8
17 3 3 1 28.899 57.798 1.5939 77.0 2.4 2.3 5.8
18 2 4 0 29.505 59.009 1.56404 131.3 4.0 3.9 5.8
19 0 4 2 30.321 60.643 1.52576 93.3 2.8 2.7 5.8
20 1 3 3 30.539 61.078 1.51593 33.7 1.0 1.0 5.8
21 1 4 2 31.113 62.226 1.49069 169.2 5.2 5.0 5.8
22 0 2 4 32.704 65.408 1.42566 95.5 2.9 2.8 5.9
23 4 2 2 33.429 66.857 1.39823 57.5 1.8 1.7 5.9
24 1 2 4 33.464 66.928 1.39692 67.6 2.1 2.0 5.9
25 2 2 4 35.696 71.392 1.32014 153.7 4.7 4.4 5.9
26 3 0 4 36.428 72.856 1.29717 53.5 1.6 1.5 6.0
27 3 4 2 37.113 74.225 1.2766 228.9 7.0 6.6 6.0
28 4 4 0 38.537 77.073 1.23638 33.1 1.0 0.9 6.0
29 3 2 4 39.297 78.594 1.21622 125.3 3.8 3.6 6.0
30 5 2 2 39.971 79.943 1.19906 75.2 2.3 2.1 6.0
31 6 0 0 41.369 82.737 1.1655 134.5 4.1 3.8 6.1
32 0 4 4 41.406 82.812 1.16464 44.0 1.3 1.2 6.1
33 1 4 4 42.106 84.211 1.14882 33.2 1.0 0.9 6.1
34 6 2 0 44.157 88.315 1.10572 115.3 3.5 3.2 6.2
35 4 2 4 44.201 88.401 1.10486 153.5 4.7 4.3 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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