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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CELESTINE
7, t-barite, g-barite
SrSO(4)
Orthorhombic P bnm Z = 4
Pbnm
4 .7 .12
Ref.Str.:
Antao S.M. (2012)
* Amer. Mineral., 97, 661-665
R: from Saxony, Ngar Majunga, Madagascar.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.8703 alpha = 90.0
b = 8.3603 beta = 90.0
c = 5.3473 gamma = 90.0
Unit cell volume (cub. angs.) = 307.14
Molar volume ( cub.cm/mol.) = 46.25
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1583 0.184 0.25 0.0 Sr = 0.97, Fe = 0.0 , Ba = 0.0
2 0.1843 0.4388 0.75 0.0 S = 1.00
3 0.0923 0.5952 0.75 0.0 O = 1.00
4 0.0401 0.3067 0.75 0.0 O = 1.00
5 0.312 0.4223 0.9743 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1583 0.184 0.25
2 2 0.1843 0.4388 0.75
3 3 0.0923 0.5952 0.75
4 4 0.0401 0.3067 0.75
5 5 0.312 0.4223 0.9743
6 1 0.8417 0.816 0.75
7 2 0.8157 0.5612 0.25
8 3 0.9077 0.4048 0.25
9 4 0.9599 0.6933 0.25
10 5 0.688 0.5777 0.0257
11 5 0.688 0.5777 0.4743
12 5 0.312 0.4223 0.5257
13 1 0.3417 0.684 0.25
14 2 0.3157 0.9388 0.75
15 3 0.4077 0.0952 0.75
16 4 0.4599 0.8067 0.75
17 5 0.188 0.9223 0.9743
18 1 0.6583 0.316 0.75
19 2 0.6843 0.0612 0.25
20 3 0.5923 0.9048 0.25
21 4 0.5401 0.1933 0.25
22 5 0.812 0.0777 0.0257
23 5 0.812 0.0777 0.4743
24 5 0.188 0.9223 0.5257
X-ray density (g/cm cub.) = 3.91
MU (1/cm) = 307.748 Mass attenuation coefficient (cm**2/g) = 78.695
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sr ,Fe ,Ba 3.288 12
2.9764 4
2.9764 4
2.6938 5
2.5238 3
2.6938 5
3.2615 3
3.2615 3
2.6465 5
2.6245 4
2.8086 5
2.8086 5
2.6465 5
2 S 1.98 4
1.4523 3
1.4836 4
1.4924 5
1.4924 5
3 O 3.264 10
2.4385 4
2.4096 5
2.9408 4
2.9408 4
3.1481 5
3.1481 5
2.4096 5
3.083 4
3.0576 5
3.0576 5
4 O 3.264 8
2.4385 3
2.4212 5
2.9408 3
2.9408 3
2.4212 5
3.083 3
2.88 5
2.88 5
5 O 3.264 8
2.4096 3
2.4212 4
3.1481 3
2.9046 5
2.9485 5
2.3988 5
3.0576 3
2.88 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 8.344 16.688 0.094 92.03 4 3.3 4.2
2 1 0 1 10.518 21.035 0.118 57.12 4 25.8 160.8
3 0 2 0 10.619 21.237 0.12 55.99 2 26.2 81.5
4 1 1 1 11.799 23.597 0.133 44.95 8 44.3 749.0
5 1 2 0 12.457 24.913 0.14 40.12 4 11.5 22.5
6 2 0 0 12.958 25.916 0.146 36.92 2 89.5 627.0
7 0 2 1 13.526 27.053 0.152 33.71 4 125.8 2263.2
8 2 1 0 14.03 28.059 0.157 31.2 4 97.2 1250.1
9 1 2 1 15.033 30.066 0.168 26.92 8 104.8 2507.5
10 2 1 1 16.379 32.758 0.183 22.38 8 93.0 1640.3
11 0 0 2 16.744 33.488 0.187 21.33 2 166.3 1251.0
12 2 2 0 16.872 33.744 0.188 20.98 4 21.8 42.5
13 1 3 0 17.354 34.709 0.194 19.73 4 41.4 143.4
14 1 1 2 18.819 37.639 0.209 16.52 8 28.6 114.7
15 2 2 1 18.906 37.812 0.21 16.35 8 54.6 413.3
16 1 3 1 19.344 38.688 0.215 15.54 8 5.5 3.9
17 0 2 2 19.998 39.996 0.222 14.44 4 74.4 339.2
18 3 1 0 20.41 40.821 0.226 13.8 4 42.4 105.1
19 2 3 0 20.85 41.7 0.231 13.16 4 55.5 171.9
20 1 2 2 21.094 42.188 0.234 12.82 8 77.1 646.1
21 2 0 2 21.412 42.825 0.237 12.39 4 19.5 19.9
22 3 0 1 21.463 42.926 0.238 12.33 4 0.4 0.0
23 0 4 0 21.626 43.251 0.239 12.12 2 34.8 31.1
24 2 1 2 22.119 44.237 0.244 11.52 8 112.2 1230.8
25 3 1 1 22.168 44.336 0.245 11.46 8 100.2 975.5
26 3 2 0 22.552 45.104 0.249 11.03 4 43.5 88.6
27 2 3 1 22.58 45.159 0.249 11.0 8 92.5 797.9
28 1 4 0 22.657 45.315 0.25 10.91 4 147.7 1009.6
29 0 4 1 23.309 46.618 0.257 10.24 4 90.4 354.3
30 2 2 2 24.139 48.277 0.265 9.45 8 13.5 14.5
31 3 2 1 24.185 48.37 0.266 9.41 8 2.5 0.5
32 1 4 1 24.285 48.569 0.267 9.33 8 0.1 0.0
33 1 3 2 24.5 49.0 0.269 9.14 8 42.2 138.0
34 2 4 0 25.556 51.113 0.28 8.3 4 9.2 3.0
35 3 3 0 25.808 51.616 0.283 8.12 4 116.5 467.2
36 1 0 3 26.517 53.033 0.29 7.63 4 50.0 81.0
37 4 0 0 26.645 53.291 0.291 7.55 2 72.1 83.2
38 3 1 2 26.895 53.789 0.294 7.39 8 17.8 19.9
39 2 4 1 27.053 54.106 0.295 7.29 8 8.2 4.2
40 1 1 3 27.121 54.241 0.296 7.25 8 33.7 69.7
41 4 1 0 27.247 54.495 0.297 7.18 4 59.3 107.0
42 2 3 2 27.252 54.505 0.297 7.17 8 0.4 0.0
43 3 3 1 27.295 54.589 0.298 7.15 8 62.2 234.5
44 0 4 2 27.891 55.781 0.304 6.81 4 5.3 0.8
45 0 2 3 28.021 56.042 0.305 6.73 4 80.9 186.9
46 1 5 0 28.302 56.605 0.308 6.58 4 40.4 45.5
47 3 2 2 28.664 57.328 0.311 6.4 8 17.3 16.2
48 4 1 1 28.683 57.366 0.312 6.39 8 44.1 105.3
49 1 4 2 28.753 57.506 0.312 6.35 8 78.7 334.0
50 1 2 3 28.881 57.762 0.314 6.29 8 71.4 272.3
51 4 2 0 29.003 58.005 0.315 6.23 4 31.5 26.2
52 2 1 3 29.703 59.406 0.322 5.9 8 83.1 345.8
53 1 5 1 29.704 59.409 0.322 5.9 8 32.4 52.5
54 3 4 0 29.931 59.862 0.324 5.8 4 28.7 20.3
55 4 2 1 30.384 60.768 0.328 5.61 8 33.8 54.3
56 2 5 0 30.821 61.641 0.333 5.44 4 33.7 26.2
57 2 4 2 31.249 62.497 0.337 5.27 8 7.4 2.4
58 3 4 1 31.287 62.575 0.337 5.26 8 7.6 2.6
59 2 2 3 31.37 62.741 0.338 5.23 8 33.6 50.0
60 3 3 2 31.47 62.939 0.339 5.19 8 112.1 553.3
61 1 3 3 31.675 63.349 0.341 5.12 8 15.7 10.7
62 4 3 0 31.79 63.58 0.342 5.08 4 2.6 0.1
63 2 5 1 32.155 64.311 0.345 4.95 8 61.3 157.6
64 4 0 2 32.211 64.421 0.346 4.94 4 67.0 94.0
65 4 1 2 32.748 65.495 0.351 4.76 8 82.3 273.7
66 4 3 1 33.103 66.206 0.355 4.65 8 37.8 56.3
67 3 0 3 33.204 66.407 0.355 4.62 4 2.7 0.1
68 0 6 0 33.56 67.12 0.359 4.52 2 16.6 2.6
69 1 5 2 33.696 67.393 0.36 4.48 8 53.8 110.2
70 3 1 3 33.732 67.465 0.36 4.47 8 74.5 210.6
71 2 3 3 34.046 68.091 0.363 4.39 8 75.1 210.0
72 4 2 2 34.332 68.664 0.366 4.31 8 29.6 32.1
73 1 6 0 34.338 68.675 0.366 4.31 4 11.3 2.3
74 0 4 3 34.608 69.216 0.369 4.24 4 88.8 141.7
75 5 1 0 34.618 69.237 0.369 4.24 4 12.7 2.9
76 3 5 0 34.778 69.556 0.37 4.2 4 81.1 117.2
77 0 6 1 34.839 69.678 0.371 4.18 4 97.3 167.9
78 3 4 2 35.181 70.361 0.374 4.1 8 5.8 1.2
79 0 0 4 35.184 70.367 0.374 4.1 2 169.8 250.8
80 3 2 3 35.295 70.59 0.375 4.08 8 2.1 0.2
81 5 0 1 35.366 70.732 0.376 4.06 4 83.5 120.0
82 1 4 3 35.374 70.749 0.376 4.06 8 6.9 1.6
83 4 4 0 35.484 70.967 0.377 4.03 4 12.4 2.6
84 1 6 1 35.603 71.207 0.378 4.01 8 87.8 261.7
85 5 1 1 35.88 71.759 0.38 3.95 8 0.6 0.0
86 2 5 2 36.001 72.002 0.382 3.92 8 7.3 1.8
87 3 5 1 36.037 72.074 0.382 3.91 8 70.5 164.9
88 5 2 0 36.164 72.327 0.383 3.88 4 48.6 38.9
89 1 1 4 36.455 72.91 0.386 3.83 8 0.4 0.0
90 2 6 0 36.624 73.248 0.387 3.79 4 6.2 0.6
91 4 4 1 36.732 73.465 0.388 3.77 8 54.6 95.3
92 4 3 2 36.901 73.803 0.39 3.74 8 47.4 71.4
93 0 2 4 37.225 74.45 0.393 3.68 4 28.3 12.5
94 5 2 1 37.403 74.807 0.394 3.65 8 76.2 179.6
95 2 4 3 37.634 75.269 0.396 3.61 8 5.9 1.1
96 3 3 3 37.837 75.675 0.398 3.57 8 68.4 141.9
97 2 6 1 37.858 75.716 0.398 3.57 8 27.1 22.2
98 1 2 4 37.97 75.94 0.399 3.55 8 21.2 13.5
99 2 0 4 38.192 76.383 0.401 3.51 4 55.2 45.4
100 0 6 2 38.563 77.127 0.405 3.45 4 63.4 58.9
101 5 3 0 38.684 77.368 0.406 3.44 4 29.3 12.5
102 2 1 4 38.691 77.382 0.406 3.44 8 72.9 154.8
103 4 1 3 39.019 78.038 0.409 3.39 8 54.4 84.9
104 1 6 2 39.3 78.6 0.411 3.35 8 20.1 11.5
105 5 1 2 39.567 79.134 0.413 3.31 8 27.9 21.8
106 3 5 2 39.719 79.439 0.415 3.29 8 109.1 332.4
107 5 3 1 39.897 79.794 0.416 3.27 8 38.8 41.6
108 1 5 3 39.905 79.81 0.416 3.27 8 32.9 30.0
109 4 5 0 40.01 80.02 0.417 3.25 4 11.4 1.8
110 2 2 4 40.178 80.357 0.419 3.23 8 6.2 1.0
111 3 6 0 40.323 80.646 0.42 3.22 4 6.0 0.5
112 4 4 2 40.394 80.787 0.421 3.21 8 11.5 3.6
113 1 3 4 40.453 80.906 0.421 3.2 8 35.5 34.1
114 4 2 3 40.503 81.006 0.422 3.19 8 31.7 27.1
115 1 7 0 40.891 81.782 0.425 3.15 4 3.9 0.2
116 5 2 2 41.046 82.092 0.426 3.13 8 59.5 94.1
117 4 5 1 41.213 82.426 0.428 3.12 8 44.4 52.0
118 3 4 3 41.306 82.612 0.428 3.11 8 7.8 1.6
119 2 6 2 41.49 82.979 0.43 3.09 8 25.6 17.2
120 3 6 1 41.524 83.048 0.43 3.08 8 7.8 1.6
121 2 5 3 42.088 84.175 0.435 3.03 8 47.1 57.0
122 1 7 1 42.089 84.178 0.435 3.03 8 20.7 11.0
123 5 4 0 42.135 84.27 0.435 3.03 4 113.5 165.2
124 6 0 0 42.276 84.552 0.437 3.01 2 107.9 74.4
125 3 1 4 42.339 84.678 0.437 3.01 8 20.4 10.6
126 2 3 4 42.63 85.26 0.44 2.98 8 27.4 19.1
127 6 1 0 42.764 85.528 0.441 2.97 4 11.0 1.5
128 4 3 3 42.951 85.903 0.442 2.96 8 33.3 27.7
129 2 7 0 43.064 86.128 0.443 2.95 4 98.8 122.1
130 0 4 4 43.155 86.311 0.444 2.94 4 18.8 4.4
131 5 4 1 43.328 86.655 0.445 2.93 8 7.2 1.3
132 5 3 2 43.49 86.98 0.447 2.92 8 32.1 25.6
133 3 2 4 43.802 87.604 0.449 2.9 8 27.0 17.9
134 1 4 4 43.877 87.753 0.45 2.89 8 103.5 262.9
135 6 1 1 43.955 87.91 0.451 2.89 8 6.3 1.0
136 6 2 0 44.226 88.451 0.453 2.87 4 29.7 10.7
137 2 7 1 44.254 88.509 0.453 2.87 8 43.6 46.3
138 0 6 3 44.562 89.124 0.455 2.85 4 82.9 83.0
139 4 5 2 44.791 89.582 0.457 2.84 8 16.5 6.5
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 0 1 10.518 21.035 4.21981 160.8 6.4 6.5 5.6
2 0 2 0 10.619 21.237 4.18015 81.5 3.2 3.3 5.6
3 1 1 1 11.799 23.597 3.76713 749.0 29.9 30.0 5.6
4 2 0 0 12.958 25.916 3.43516 627.0 25.0 25.1 5.6
5 0 2 1 13.526 27.053 3.2933 2263.2 90.3 90.5 5.6
6 2 1 0 14.03 28.059 3.1774 1250.1 49.9 49.9 5.6
7 1 2 1 15.033 30.066 2.96973 2507.5 100.0 100.0 5.6
8 2 1 1 16.379 32.758 2.73155 1640.3 65.4 65.3 5.6
9 0 0 2 16.744 33.488 2.67366 1251.0 49.9 49.7 5.7
10 2 2 0 16.872 33.744 2.65398 42.5 1.7 1.7 5.7
11 1 3 0 17.354 34.709 2.58241 143.4 5.7 5.7 5.7
12 1 1 2 18.819 37.639 2.38784 114.7 4.6 4.5 5.7
13 2 2 1 18.906 37.812 2.37728 413.3 16.5 16.4 5.7
14 0 2 2 19.998 39.996 2.25235 339.2 13.5 13.4 5.7
15 3 1 0 20.41 40.821 2.20874 105.1 4.2 4.2 5.7
16 2 3 0 20.85 41.7 2.16417 171.9 6.9 6.8 5.7
17 1 2 2 21.094 42.188 2.14027 646.1 25.8 25.5 5.7
18 0 4 0 21.626 43.251 2.09008 31.1 1.2 1.2 5.7
19 2 1 2 22.119 44.237 2.04576 1230.8 49.1 48.4 5.7
20 3 1 1 22.168 44.336 2.04144 975.5 38.9 38.4 5.7
21 2 3 1 22.58 45.159 2.0061 886.4 35.4 34.8 5.7
22 1 4 0 22.657 45.315 1.99959 1009.6 40.3 39.7 5.7
23 0 4 1 23.309 46.618 1.94666 354.3 14.1 13.9 5.7
24 1 3 2 24.5 49.0 1.85746 138.0 5.5 5.4 5.7
25 3 3 0 25.808 51.616 1.76932 467.2 18.6 18.2 5.8
26 1 0 3 26.517 53.033 1.72532 81.0 3.2 3.2 5.8
27 4 0 0 26.645 53.291 1.71758 83.2 3.3 3.2 5.8
28 1 1 3 27.121 54.241 1.68971 69.7 2.8 2.7 5.8
29 4 1 0 27.247 54.495 1.68244 107.0 4.3 4.2 5.8
30 3 3 1 27.295 54.589 1.67976 234.5 9.4 9.1 5.8
31 0 2 3 28.021 56.042 1.6396 186.9 7.5 7.3 5.8
32 1 5 0 28.302 56.605 1.62464 45.5 1.8 1.8 5.8
33 4 1 1 28.683 57.366 1.60488 121.6 4.8 4.7 5.8
34 1 4 2 28.753 57.506 1.6013 334.0 13.3 12.9 5.8
35 1 2 3 28.881 57.762 1.59482 272.3 10.9 10.5 5.8
36 4 2 0 29.003 58.005 1.5887 26.2 1.0 1.0 5.8
37 2 1 3 29.703 59.406 1.55454 398.3 15.9 15.4 5.8
38 4 2 1 30.384 60.768 1.52291 54.3 2.2 2.1 5.8
39 2 5 0 30.821 61.641 1.50342 26.2 1.0 1.0 5.8
40 2 2 3 31.37 62.741 1.4797 50.0 2.0 1.9 5.9
41 3 3 2 31.47 62.939 1.4755 553.3 22.1 21.2 5.9
42 2 5 1 32.155 64.311 1.4473 157.6 6.3 6.0 5.9
43 4 0 2 32.211 64.421 1.44509 94.0 3.8 3.6 5.9
44 4 1 2 32.748 65.495 1.42397 273.7 10.9 10.5 5.9
45 4 3 1 33.103 66.206 1.41039 56.3 2.2 2.2 5.9
46 1 5 2 33.696 67.393 1.38841 110.2 4.4 4.2 5.9
47 3 1 3 33.732 67.465 1.38711 210.6 8.4 8.0 5.9
48 2 3 3 34.046 68.091 1.37586 210.0 8.4 8.0 5.9
49 4 2 2 34.332 68.664 1.36578 34.4 1.4 1.3 5.9
50 0 4 3 34.608 69.216 1.35623 144.6 5.8 5.5 5.9
51 3 5 0 34.778 69.556 1.35042 117.2 4.7 4.5 5.9
52 0 6 1 34.839 69.678 1.34836 167.9 6.7 6.4 5.9
53 0 0 4 35.184 70.367 1.33683 252.0 10.0 9.6 5.9
54 5 0 1 35.366 70.732 1.33083 121.6 4.8 4.6 5.9
55 1 6 1 35.603 71.207 1.32312 261.7 10.4 9.9 5.9
56 3 5 1 36.037 72.074 1.30931 164.9 6.6 6.2 5.9
57 5 2 0 36.164 72.327 1.30535 38.9 1.6 1.5 5.9
58 4 4 1 36.732 73.465 1.28793 95.3 3.8 3.6 6.0
59 4 3 2 36.901 73.803 1.28286 71.4 2.8 2.7 6.0
60 5 2 1 37.403 74.807 1.26811 179.6 7.2 6.8 6.0
61 3 3 3 37.837 75.675 1.25571 164.1 6.5 6.2 6.0
62 2 0 4 38.192 76.383 1.24582 45.4 1.8 1.7 6.0
63 0 6 2 38.563 77.127 1.23565 58.9 2.4 2.2 6.0
64 2 1 4 38.691 77.382 1.23221 167.2 6.7 6.3 6.0
65 4 1 3 39.019 78.038 1.22349 84.9 3.4 3.2 6.0
66 3 5 2 39.719 79.439 1.20539 332.4 13.3 12.4 6.0
67 5 3 1 39.897 79.794 1.20092 71.6 2.9 2.7 6.0
68 1 3 4 40.453 80.906 1.18719 34.1 1.4 1.3 6.1
69 4 2 3 40.503 81.006 1.18598 27.1 1.1 1.0 6.1
70 5 2 2 41.046 82.092 1.17301 94.1 3.8 3.5 6.1
71 4 5 1 41.213 82.426 1.16911 52.0 2.1 1.9 6.1
72 2 5 3 42.088 84.175 1.14921 68.0 2.7 2.5 6.1
73 5 4 0 42.135 84.27 1.14816 165.2 6.6 6.1 6.1
74 6 0 0 42.276 84.552 1.14505 74.4 3.0 2.7 6.1
75 4 3 3 42.951 85.903 1.13047 27.7 1.1 1.0 6.1
76 2 7 0 43.064 86.128 1.12809 122.1 4.9 4.5 6.1
77 5 3 2 43.49 86.98 1.11922 25.6 1.0 0.9 6.1
78 1 4 4 43.877 87.753 1.11134 262.9 10.5 9.6 6.2
79 2 7 1 44.254 88.509 1.1038 57.0 2.3 2.1 6.2
80 0 6 3 44.562 89.124 1.09777 83.0 3.3 3.0 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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