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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BARITE
15, t-barite, analogue, at 21 GPa+1450'K
CaSO(4)
Orthorhombic P bnm Z = 4
Pbnm
1 .6 .1905
Ref.Str.:
W.A. Crichton, J.A.Parise et al. (2005)
* Amer. Mineral., 90, 22-27
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.3365 alpha = 90.0
b = 7.5347 beta = 90.0
c = 4.9532 gamma = 90.0
Unit cell volume (cub. angs.) = 236.48
Molar volume ( cub.cm/mol.) = 35.61
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1696 0.1812 0.25 2.98 Ca = 1.00
2 0.8166 0.5606 0.25 4.52 S = 1.00
3 0.5675 0.8898 0.25 3.34 O = 1.00
4 0.5341 0.2141 0.25 3.34 O = 1.00
5 0.3193 0.4287 0.9823 3.34 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1696 0.1812 0.25
2 2 0.8166 0.5606 0.25
3 3 0.5675 0.8898 0.25
4 4 0.5341 0.2141 0.25
5 5 0.3193 0.4287 0.9823
6 1 0.8304 0.8188 0.75
7 2 0.1834 0.4394 0.75
8 3 0.4325 0.1102 0.75
9 4 0.4659 0.7859 0.75
10 5 0.6807 0.5713 0.0177
11 5 0.6807 0.5713 0.4823
12 5 0.3193 0.4287 0.5177
13 1 0.3304 0.6812 0.25
14 2 0.6834 0.0606 0.25
15 3 0.9325 0.3898 0.25
16 4 0.9659 0.7141 0.25
17 5 0.1807 0.9287 0.9823
18 1 0.6696 0.3188 0.75
19 2 0.3166 0.9394 0.75
20 3 0.0675 0.6102 0.75
21 4 0.0341 0.2859 0.75
22 5 0.8193 0.0713 0.0177
23 5 0.8193 0.0713 0.4823
24 5 0.1807 0.9287 0.5177
X-ray density (g/cm cub.) = 3.82
MU (1/cm) = 283.18 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 10
2.3229 4
2.477 5
2.477 5
2.1743 3
2.3201 5
2.7373 4
2.7373 4
2.6337 5
2.6337 5
2.3201 5
2 S 1.98 4
1.4394 5
1.4394 5
1.4817 3
1.4942 4
3 O 3.264 12
2.4527 4
3.1021 3
3.1021 3
2.676 4
2.676 4
2.7564 5
2.7564 5
2.8505 4
2.802 5
2.3958 5
2.3958 5
2.802 5
4 O 3.264 10
2.4527 3
2.495 5
2.676 3
2.676 3
3.0709 5
3.0709 5
2.495 5
2.8505 3
2.3974 5
2.3974 5
5 O 3.264 9
2.495 4
2.7564 3
3.0709 4
2.5356 5
2.6519 5
2.3013 5
2.802 3
2.3958 3
2.3974 4
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 1 1 0 9.139 18.279 0.103 76.35 4 11.4 70.7
2 1 0 1 11.384 22.768 0.128 48.44 4 11.8 48.4
3 0 2 0 11.798 23.596 0.133 44.96 2 8.8 12.4
4 1 1 1 12.844 25.687 0.144 37.61 8 11.5 71.6
5 1 2 0 13.761 27.522 0.154 32.51 4 15.6 56.7
6 2 0 0 14.071 28.142 0.158 31.0 2 55.0 335.9
7 0 2 1 14.885 29.77 0.167 27.49 4 65.4 842.3
8 2 1 0 15.292 30.585 0.171 25.95 4 39.1 283.3
9 1 2 1 16.511 33.021 0.184 21.99 8 58.2 1065.6
10 2 1 1 17.829 35.658 0.199 18.6 8 55.4 816.7
11 0 0 2 18.121 36.242 0.202 17.95 2 90.8 528.8
12 2 2 0 18.522 37.044 0.206 17.11 4 29.4 105.9
13 1 3 0 19.263 38.526 0.214 15.69 4 6.1 4.2
14 1 1 2 20.44 40.881 0.227 13.75 8 32.5 207.2
15 2 2 1 20.713 41.427 0.23 13.35 8 41.2 323.5
16 1 3 1 21.39 42.781 0.237 12.42 8 9.5 16.2
17 0 2 2 21.852 43.704 0.242 11.84 4 38.1 123.1
18 3 1 0 22.256 44.512 0.246 11.36 4 25.5 52.8
19 2 3 0 23.04 46.08 0.254 10.51 4 27.7 57.5
20 1 2 2 23.051 46.103 0.254 10.5 8 36.1 195.3
21 2 0 2 23.252 46.504 0.256 10.29 4 0.0 0.0
22 3 0 1 23.357 46.714 0.257 10.19 4 15.9 18.3
23 2 1 2 24.066 48.133 0.265 9.52 8 48.8 324.5
24 0 4 0 24.137 48.275 0.265 9.46 2 16.2 8.9
25 3 1 1 24.169 48.338 0.266 9.43 8 37.8 192.8
26 3 2 0 24.714 49.428 0.271 8.96 4 19.7 25.0
27 2 3 1 24.906 49.812 0.273 8.81 8 33.9 145.2
28 1 4 0 25.253 50.505 0.277 8.53 4 80.1 391.5
29 0 4 1 25.944 51.888 0.284 8.02 4 24.4 34.3
30 2 2 2 26.396 52.793 0.289 7.71 8 1.7 0.3
31 3 2 1 26.492 52.985 0.29 7.65 8 12.4 16.9
32 1 3 2 26.962 53.924 0.294 7.35 8 11.0 12.7
33 1 4 1 27.005 54.01 0.295 7.32 8 2.6 0.7
34 2 4 0 28.408 56.815 0.309 6.53 4 4.9 1.1
35 3 3 0 28.457 56.915 0.309 6.5 4 46.3 99.6
36 1 0 3 28.823 57.647 0.313 6.32 4 8.9 3.6
37 4 0 0 29.094 58.189 0.316 6.19 2 15.4 5.3
38 3 1 2 29.346 58.692 0.318 6.07 8 20.3 35.9
39 1 1 3 29.527 59.054 0.32 5.98 8 6.2 3.3
40 4 1 0 29.794 59.588 0.323 5.86 4 25.7 27.8
41 2 3 2 29.994 59.988 0.324 5.78 8 12.6 13.0
42 2 4 1 30.034 60.068 0.325 5.76 8 9.1 6.8
43 3 3 1 30.082 60.164 0.325 5.74 8 35.6 104.3
44 0 2 3 30.622 61.244 0.331 5.52 4 29.1 33.4
45 0 4 2 30.915 61.83 0.333 5.4 4 2.9 0.3
46 4 1 1 31.376 62.751 0.338 5.23 8 20.3 30.7
47 3 2 2 31.406 62.811 0.338 5.22 8 6.0 2.7
48 1 2 3 31.579 63.158 0.34 5.15 8 27.1 54.1
49 1 5 0 31.696 63.392 0.341 5.11 4 10.1 3.8
50 4 2 0 31.836 63.672 0.342 5.06 4 0.8 0.0
51 1 4 2 31.867 63.734 0.343 5.05 8 26.1 49.1
52 2 1 3 32.407 64.813 0.348 4.87 8 35.6 88.1
53 3 4 0 33.224 66.449 0.356 4.62 4 19.8 13.0
54 1 5 1 33.226 66.452 0.356 4.62 8 21.3 30.0
55 4 2 1 33.362 66.725 0.357 4.58 8 7.8 3.9
56 2 2 3 34.362 68.724 0.366 4.3 8 19.5 23.4
57 2 5 0 34.474 68.948 0.367 4.27 4 7.1 1.6
58 2 4 2 34.638 69.276 0.369 4.23 8 1.0 0.1
59 3 3 2 34.682 69.365 0.369 4.22 8 43.5 114.0
60 3 4 1 34.72 69.439 0.37 4.21 8 4.8 1.4
61 1 3 3 34.848 69.695 0.371 4.18 8 0.4 0.0
62 4 3 0 35.092 70.184 0.373 4.12 4 5.7 1.0
63 4 0 2 35.255 70.509 0.375 4.08 4 6.8 1.3
64 4 1 2 35.887 71.775 0.381 3.94 8 34.4 66.6
65 2 5 1 35.945 71.889 0.381 3.93 8 12.9 9.3
66 3 0 3 36.31 72.621 0.384 3.85 4 9.6 2.6
67 4 3 1 36.552 73.104 0.387 3.81 8 8.8 4.3
68 3 1 3 36.936 73.871 0.39 3.73 8 20.1 21.5
69 2 3 3 37.514 75.028 0.395 3.63 8 19.5 19.7
70 1 5 2 37.631 75.261 0.396 3.61 8 15.9 13.1
71 4 2 2 37.76 75.52 0.397 3.58 8 3.0 0.5
72 0 6 0 37.835 75.669 0.398 3.57 2 7.5 0.7
73 5 1 0 38.05 76.1 0.4 3.54 4 5.9 0.9
74 0 4 3 38.344 76.688 0.403 3.49 4 21.3 11.3
75 0 0 4 38.466 76.931 0.404 3.47 2 66.9 55.6
76 1 6 0 38.705 77.411 0.406 3.43 4 9.0 2.0
77 3 2 3 38.79 77.579 0.407 3.42 8 6.1 1.8
78 5 0 1 38.858 77.716 0.407 3.41 4 23.2 13.1
79 3 5 0 38.896 77.793 0.408 3.4 4 19.7 9.4
80 3 4 2 39.053 78.106 0.409 3.38 8 8.2 3.3
81 1 4 3 39.211 78.422 0.41 3.36 8 3.1 0.5
82 0 6 1 39.256 78.513 0.411 3.35 4 36.9 32.6
83 4 4 0 39.445 78.89 0.412 3.33 4 5.6 0.7
84 5 1 1 39.469 78.939 0.413 3.32 8 2.8 0.4
85 5 2 0 39.887 79.775 0.416 3.27 4 0.6 0.0
86 1 1 4 39.941 79.883 0.417 3.26 8 2.3 0.3
87 1 6 1 40.118 80.236 0.418 3.24 8 28.9 38.8
88 2 5 2 40.23 80.459 0.419 3.23 8 9.5 4.2
89 3 5 1 40.307 80.614 0.42 3.22 8 21.9 22.1
90 4 3 2 40.816 81.632 0.424 3.16 8 28.2 36.0
91 4 4 1 40.851 81.702 0.425 3.15 8 5.1 1.2
92 0 2 4 40.904 81.807 0.425 3.15 4 1.8 0.1
93 2 6 0 41.286 82.571 0.428 3.11 4 0.2 0.0
94 5 2 1 41.29 82.579 0.428 3.11 8 21.1 19.9
95 1 2 4 41.757 83.514 0.432 3.06 8 0.2 0.0
96 2 4 3 41.784 83.567 0.433 3.06 8 0.9 0.0
97 3 3 3 41.826 83.651 0.433 3.05 8 26.6 30.9
98 2 0 4 41.903 83.806 0.434 3.05 4 18.2 7.2
99 2 1 4 42.505 85.009 0.439 2.99 8 16.1 11.1
100 2 6 1 42.679 85.358 0.44 2.98 8 4.5 0.9
101 5 3 0 42.907 85.813 0.442 2.96 4 14.0 4.1
102 4 1 3 42.967 85.934 0.442 2.96 8 17.9 13.5
103 0 6 2 43.451 86.902 0.446 2.92 4 14.9 4.6
104 5 1 2 43.66 87.32 0.448 2.91 8 11.5 5.5
105 5 3 1 44.294 88.588 0.453 2.87 8 12.3 6.2
106 1 6 2 44.298 88.597 0.453 2.87 8 1.9 0.1
107 2 2 4 44.304 88.608 0.453 2.87 8 6.6 1.8
108 3 5 2 44.485 88.97 0.455 2.86 8 28.9 34.0
109 1 5 3 44.64 89.279 0.456 2.85 8 14.8 9.0
110 1 3 4 44.758 89.516 0.457 2.84 8 4.8 0.9
111 4 2 3 44.765 89.53 0.457 2.84 8 4.8 0.9
112 4 5 0 44.869 89.739 0.458 2.83 4 10.0 2.0
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 0 9.139 18.279 4.84956 70.7 6.6 6.7 5.6
2 1 0 1 11.384 22.768 3.9024 48.4 4.5 4.6 5.6
3 0 2 0 11.798 23.596 3.76735 12.4 1.2 1.2 5.6
4 1 1 1 12.844 25.687 3.46522 71.6 6.7 6.8 5.6
5 1 2 0 13.761 27.522 3.23824 56.7 5.3 5.3 5.6
6 2 0 0 14.071 28.142 3.16825 335.9 31.5 31.6 5.6
7 0 2 1 14.885 29.77 2.99857 842.3 79.0 79.3 5.6
8 2 1 0 15.292 30.585 2.92056 283.3 26.6 26.6 5.6
9 1 2 1 16.511 33.021 2.71041 1065.6 100.0 100.0 5.6
10 2 1 1 17.829 35.658 2.5158 816.7 76.6 76.5 5.7
11 0 0 2 18.121 36.242 2.4766 528.8 49.6 49.5 5.7
12 2 2 0 18.522 37.044 2.42478 105.9 9.9 9.9 5.7
13 1 1 2 20.44 40.881 2.20563 207.2 19.4 19.3 5.7
14 2 2 1 20.713 41.427 2.17783 323.5 30.4 30.1 5.7
15 1 3 1 21.39 42.781 2.11197 16.2 1.5 1.5 5.7
16 0 2 2 21.852 43.704 2.06948 123.1 11.6 11.4 5.7
17 3 1 0 22.256 44.512 2.03377 52.8 5.0 4.9 5.7
18 1 2 2 23.051 46.103 1.96722 252.8 23.7 23.4 5.7
19 3 0 1 23.357 46.714 1.94289 18.3 1.7 1.7 5.7
20 2 1 2 24.066 48.133 1.88889 324.5 30.5 30.0 5.7
21 3 1 1 24.169 48.338 1.88135 192.8 18.1 17.8 5.7
22 3 2 0 24.714 49.428 1.84237 25.0 2.3 2.3 5.7
23 2 3 1 24.906 49.812 1.82906 145.2 13.6 13.4 5.7
24 1 4 0 25.253 50.505 1.80558 391.5 36.7 36.1 5.8
25 0 4 1 25.944 51.888 1.76066 34.3 3.2 3.2 5.8
26 3 2 1 26.492 52.985 1.72678 16.9 1.6 1.5 5.8
27 1 3 2 26.962 53.924 1.69889 12.7 1.2 1.2 5.8
28 3 3 0 28.457 56.915 1.61652 99.6 9.4 9.1 5.8
29 3 1 2 29.346 58.692 1.57173 35.9 3.4 3.3 5.8
30 4 1 0 29.794 59.588 1.55023 27.8 2.6 2.5 5.8
31 2 3 2 29.994 59.988 1.54085 13.0 1.2 1.2 5.8
32 3 3 1 30.082 60.164 1.53675 104.3 9.8 9.5 5.8
33 0 2 3 30.622 61.244 1.51222 33.4 3.1 3.0 5.8
34 4 1 1 31.376 62.751 1.47947 30.7 2.9 2.8 5.9
35 1 2 3 31.579 63.158 1.47091 54.1 5.1 4.9 5.9
36 1 4 2 31.867 63.734 1.459 49.1 4.6 4.4 5.9
37 2 1 3 32.407 64.813 1.43729 88.1 8.3 8.0 5.9
38 1 5 1 33.226 66.452 1.40577 43.0 4.0 3.9 5.9
39 2 2 3 34.362 68.724 1.36473 23.4 2.2 2.1 5.9
40 3 3 2 34.682 69.365 1.35368 114.0 10.7 10.2 5.9
41 4 1 2 35.887 71.775 1.31403 66.6 6.2 5.9 5.9
42 3 1 3 36.936 73.871 1.28184 21.5 2.0 1.9 6.0
43 2 3 3 37.514 75.028 1.26492 19.7 1.8 1.7 6.0
44 1 5 2 37.631 75.261 1.26158 13.1 1.2 1.2 6.0
45 0 4 3 38.344 76.688 1.24162 11.3 1.1 1.0 6.0
46 0 0 4 38.466 76.931 1.2383 55.6 5.2 4.9 6.0
47 5 0 1 38.858 77.716 1.22775 13.1 1.2 1.2 6.0
48 0 6 1 39.256 78.513 1.21727 32.6 3.1 2.9 6.0
49 1 6 1 40.118 80.236 1.19541 38.8 3.6 3.4 6.0
50 3 5 1 40.307 80.614 1.19075 22.1 2.1 1.9 6.1
51 4 3 2 40.816 81.632 1.17846 36.0 3.4 3.1 6.1
52 5 2 1 41.29 82.579 1.16733 19.9 1.9 1.7 6.1
53 3 3 3 41.826 83.651 1.15507 30.9 2.9 2.7 6.1
54 2 1 4 42.505 85.009 1.14006 11.1 1.0 1.0 6.1
55 4 1 3 42.967 85.934 1.13015 13.5 1.3 1.2 6.1
56 3 5 2 44.485 88.97 1.09927 34.0 3.2 2.9 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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