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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STRONTIANITE
3, g-aragonite
SrCO(3)
Orthorhombic P mcn Z = 4
R =0.011 NR =520
20 .3 .1995
Ref.Str.:
Jarosch D., Heger G. (1988)
* Bull. Mineral., 111, 139-142
Reserv:
Neutron diffraction investigation
See U(ij) inn the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.1039 alpha = 90.0
b = 8.4022 beta = 90.0
c = 6.022 gamma = 90.0
Unit cell volume (cub. angs.) = 258.25
Molar volume ( cub.cm/mol.) = 38.89
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.4162 0.7568 0.0 Sr = 1.00
2 0.25 0.7587 0.0855 0.0 C = 1.00
3 0.25 0.9112 0.095 0.0 O = 1.00
4 0.4678 0.6818 0.0861 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.4162 0.7568
2 2 0.25 0.7587 0.0855
3 3 0.25 0.9112 0.095
4 4 0.4678 0.6818 0.0861
5 1 0.75 0.5838 0.2432
6 2 0.75 0.2413 0.9145
7 3 0.75 0.0888 0.905
8 4 0.5322 0.3182 0.9139
9 1 0.25 0.0838 0.2568
10 2 0.25 0.7413 0.5855
11 3 0.25 0.5888 0.595
12 4 0.0322 0.8182 0.5861
13 1 0.75 0.9162 0.7432
14 2 0.75 0.2587 0.4145
15 3 0.75 0.4112 0.405
16 4 0.9678 0.1818 0.4139
17 4 0.0322 0.6818 0.0861
18 4 0.9678 0.3182 0.9139
19 4 0.4678 0.8182 0.5861
20 4 0.5322 0.1818 0.4139
X-ray density (g/cm cub.) = 3.8
MU (1/cm) = 297.221 Mass attenuation coefficient (cm**2/g) = 78.303
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sr 3.072 3
1.9098 4
1.7473 3
1.9098 4
2 C 1.872 3
1.2822 3
1.286 4
1.286 4
3 O 3.264 6
2.2255 4
3.1701 3
3.1701 3
3.2547 4
2.2255 4
3.2547 4
4 O 3.264 7
2.2255 3
3.2434 4
3.2547 3
2.8801 4
2.2238 4
3.2216 4
3.2216 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 0 1 1 9.054 18.109 0.102 77.83 4 4.3 8.8
2 1 1 0 10.171 20.341 0.115 61.23 4 22.1 178.8
3 0 2 0 10.565 21.13 0.119 56.59 2 21.9 81.3
4 1 1 1 12.594 25.188 0.142 39.2 8 121.8 6975.5
5 0 2 1 12.918 25.836 0.145 37.16 4 117.1 3057.5
6 0 0 2 14.822 29.645 0.166 27.75 2 83.2 575.7
7 1 2 1 15.648 31.297 0.175 24.7 8 17.8 93.8
8 0 1 2 15.769 31.537 0.176 24.29 4 70.0 713.5
9 1 0 2 17.279 34.558 0.193 19.92 4 32.5 126.4
10 2 0 0 17.568 35.136 0.196 19.21 2 114.2 751.7
11 0 3 1 17.657 35.314 0.197 19.0 4 33.7 129.6
12 1 1 2 18.11 36.221 0.202 17.98 8 74.1 1183.9
13 1 3 0 18.283 36.567 0.204 17.6 4 111.8 1318.9
14 0 2 2 18.345 36.691 0.204 17.47 4 74.8 585.8
15 1 3 1 19.803 39.606 0.22 14.76 8 0.9 0.1
16 2 1 1 19.901 39.803 0.221 14.6 8 25.3 111.8
17 1 2 2 20.43 40.859 0.227 13.77 8 12.4 25.4
18 2 2 0 20.681 41.362 0.229 13.4 4 77.4 481.6
19 0 4 0 21.512 43.025 0.238 12.27 2 63.1 146.4
20 0 3 2 22.062 44.124 0.244 11.59 4 7.4 3.8
21 2 2 1 22.062 44.125 0.244 11.59 8 71.3 707.6
22 0 4 1 22.853 45.707 0.252 10.7 4 67.1 289.0
23 0 1 3 23.237 46.474 0.256 10.31 4 9.3 5.3
24 2 0 2 23.308 46.615 0.257 10.24 4 112.2 772.4
25 1 3 2 23.879 47.757 0.263 9.69 8 107.8 1350.6
26 2 1 2 23.963 47.926 0.264 9.61 8 3.8 1.7
27 1 4 1 24.624 49.248 0.27 9.04 8 19.9 43.0
28 1 1 3 24.987 49.974 0.274 8.74 8 78.3 642.1
29 0 2 3 25.169 50.338 0.276 8.6 4 80.8 337.0
30 2 3 1 25.335 50.67 0.278 8.47 8 29.9 90.8
31 2 2 2 25.854 51.709 0.283 8.09 8 43.8 186.0
32 0 4 2 26.559 53.118 0.29 7.61 4 51.2 119.6
33 1 2 3 26.825 53.651 0.293 7.44 8 14.5 18.7
34 3 1 0 27.513 55.026 0.3 7.02 4 49.5 103.3
35 1 4 2 28.158 56.316 0.306 6.66 8 2.8 0.6
36 0 3 3 28.172 56.343 0.306 6.65 4 1.3 0.1
37 2 4 0 28.356 56.712 0.308 6.55 4 47.4 88.5
38 0 5 1 28.417 56.835 0.309 6.52 4 29.7 34.5
39 3 1 1 28.642 57.283 0.311 6.41 8 98.3 742.3
40 2 3 2 28.807 57.614 0.313 6.33 8 22.1 37.0
41 1 5 0 28.854 57.709 0.313 6.3 4 37.3 52.5
42 2 4 1 29.464 58.928 0.319 6.01 8 93.7 633.8
43 1 3 3 29.713 59.425 0.322 5.9 8 3.7 1.0
44 2 1 3 29.785 59.571 0.322 5.87 8 7.4 3.8
45 1 5 1 29.95 59.901 0.324 5.79 8 95.2 629.8
46 3 2 1 30.328 60.656 0.328 5.64 8 27.0 49.1
47 0 0 4 30.773 61.547 0.332 5.46 2 63.0 65.0
48 0 1 4 31.318 62.637 0.337 5.25 4 26.9 22.8
49 3 0 2 31.335 62.669 0.338 5.24 4 1.4 0.1
50 2 2 3 31.434 62.868 0.339 5.21 8 117.1 856.4
51 0 5 2 31.664 63.328 0.341 5.12 4 2.3 0.2
52 3 1 2 31.874 63.748 0.343 5.05 8 47.9 138.9
53 3 3 0 31.988 63.977 0.344 5.01 4 85.2 218.3
54 0 4 3 32.058 64.116 0.345 4.99 4 119.0 423.3
55 1 0 4 32.238 64.476 0.346 4.93 4 38.1 42.9
56 2 4 2 32.647 65.295 0.35 4.79 8 50.7 147.9
57 1 1 4 32.769 65.539 0.351 4.76 8 59.9 204.4
58 0 2 4 32.923 65.845 0.353 4.71 4 56.5 90.0
59 3 3 1 33.023 66.045 0.354 4.68 8 10.3 5.9
60 1 5 2 33.107 66.213 0.355 4.65 8 49.9 139.2
61 0 6 0 33.371 66.742 0.357 4.57 2 92.1 116.3
62 3 2 2 33.464 66.928 0.358 4.55 8 3.3 0.6
63 1 4 3 33.492 66.983 0.358 4.54 8 12.8 9.0
64 2 3 3 34.08 68.161 0.364 4.38 8 1.5 0.1
65 2 5 1 34.301 68.602 0.366 4.32 8 12.8 8.5
66 1 2 4 34.338 68.675 0.366 4.31 8 1.9 0.2
67 0 6 1 34.384 68.767 0.367 4.3 4 6.0 0.9
68 0 3 4 35.512 71.025 0.377 4.03 4 19.5 9.2
69 1 6 1 35.771 71.543 0.379 3.97 8 2.4 0.3
70 3 3 2 36.035 72.07 0.382 3.91 8 93.0 406.0
71 2 0 4 36.444 72.889 0.386 3.83 4 88.1 178.4
72 3 4 1 36.62 73.241 0.387 3.79 8 2.2 0.2
73 0 5 3 36.712 73.425 0.388 3.77 4 6.4 0.9
74 1 3 4 36.882 73.763 0.39 3.74 8 92.3 382.4
75 3 1 3 36.908 73.817 0.39 3.74 8 60.0 161.2
76 2 1 4 36.947 73.894 0.39 3.73 8 13.8 8.5
77 4 0 0 37.134 74.268 0.392 3.69 2 127.1 179.0
78 2 5 2 37.267 74.534 0.393 3.67 8 25.4 28.4
79 0 6 2 37.347 74.693 0.394 3.66 4 90.5 179.6
80 2 4 3 37.633 75.266 0.396 3.61 8 61.0 161.2
81 1 5 3 38.065 76.13 0.4 3.53 8 63.3 169.9
82 3 2 3 38.402 76.804 0.403 3.48 8 12.7 6.7
83 2 2 4 38.44 76.88 0.404 3.47 8 35.1 51.3
84 4 1 1 38.598 77.196 0.405 3.45 8 0.3 0.0
85 1 6 2 38.691 77.383 0.406 3.43 8 6.4 1.7
86 2 6 0 38.861 77.722 0.407 3.41 4 125.1 320.1
87 0 4 4 39.012 78.024 0.409 3.39 4 40.8 33.8
88 4 2 0 39.117 78.235 0.41 3.37 4 29.9 18.1
89 3 4 2 39.518 79.036 0.413 3.32 8 5.3 1.1
90 2 6 1 39.817 79.634 0.416 3.28 8 7.5 2.2
91 4 2 1 40.072 80.143 0.418 3.25 8 74.9 218.3
92 3 5 0 40.112 80.224 0.418 3.24 4 23.5 10.7
93 0 1 5 40.248 80.495 0.419 3.22 4 17.1 5.7
94 1 4 4 40.34 80.68 0.42 3.21 8 6.6 1.7
95 3 3 3 40.854 81.707 0.425 3.15 8 14.1 7.5
96 0 7 1 40.871 81.742 0.425 3.15 4 3.3 0.2
97 2 3 4 40.891 81.782 0.425 3.15 8 8.0 2.4
98 4 0 2 40.969 81.938 0.426 3.14 4 69.9 92.2
99 3 5 1 41.061 82.122 0.426 3.13 8 73.8 204.8
100 1 7 0 41.242 82.484 0.428 3.11 4 33.8 21.4
101 4 1 2 41.455 82.909 0.43 3.09 8 28.3 29.7
102 1 1 5 41.566 83.132 0.431 3.08 8 72.6 194.7
103 0 2 5 41.707 83.414 0.432 3.07 4 77.2 109.7
104 2 5 3 42.042 84.085 0.435 3.03 8 8.1 2.4
105 0 6 3 42.12 84.239 0.435 3.03 4 13.4 3.2
106 1 7 1 42.186 84.371 0.436 3.02 8 77.7 218.6
107 4 3 1 42.5 85.001 0.439 2.99 8 10.6 4.0
108 2 6 2 42.655 85.31 0.44 2.98 8 68.3 166.9
109 4 2 2 42.906 85.813 0.442 2.96 8 47.6 80.5
110 1 2 5 43.017 86.035 0.443 2.95 8 7.9 2.2
111 3 0 4 43.095 86.189 0.443 2.95 4 17.5 5.4
112 0 5 4 43.389 86.777 0.446 2.93 4 8.1 1.2
113 1 6 3 43.429 86.857 0.446 2.92 8 0.7 0.0
114 3 1 4 43.577 87.154 0.447 2.91 8 43.0 64.7
115 0 7 2 43.697 87.394 0.448 2.9 4 2.3 0.1
116 3 5 2 43.885 87.77 0.45 2.89 8 48.0 79.9
117 0 3 5 44.122 88.243 0.452 2.88 4 16.3 4.6
118 3 4 3 44.239 88.477 0.453 2.87 8 10.2 3.6
119 2 4 4 44.276 88.551 0.453 2.87 8 42.1 61.1
120 1 5 4 44.695 89.389 0.457 2.84 8 44.6 67.8
121 4 4 0 44.937 89.874 0.458 2.83 4 43.3 31.9
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 10.171 20.341 4.36216 178.8 2.6 2.6 5.6
2 0 2 0 10.565 21.13 4.2011 81.3 1.2 1.2 5.6
3 1 1 1 12.594 25.188 3.53271 6975.5 100.0 100.0 5.6
4 0 2 1 12.918 25.836 3.44551 3057.5 43.8 43.8 5.6
5 0 0 2 14.822 29.645 3.011 575.7 8.3 8.2 5.6
6 1 2 1 15.648 31.297 2.85571 93.8 1.3 1.3 5.6
7 0 1 2 15.769 31.537 2.83449 713.5 10.2 10.2 5.6
8 1 0 2 17.279 34.558 2.59335 126.4 1.8 1.8 5.7
9 2 0 0 17.568 35.136 2.55195 751.7 10.8 10.7 5.7
10 0 3 1 17.657 35.314 2.53952 129.6 1.9 1.8 5.7
11 1 1 2 18.11 36.221 2.478 1183.9 17.0 16.8 5.7
12 1 3 0 18.283 36.567 2.45535 1318.9 18.9 18.7 5.7
13 0 2 2 18.345 36.691 2.44733 585.8 8.4 8.3 5.7
14 2 1 1 19.901 39.803 2.26286 111.8 1.6 1.6 5.7
15 2 2 0 20.681 41.362 2.18108 481.6 6.9 6.8 5.7
16 0 4 0 21.512 43.025 2.10055 146.4 2.1 2.1 5.7
17 2 2 1 22.062 44.125 2.05072 711.3 10.2 10.0 5.7
18 0 4 1 22.853 45.707 1.98335 289.0 4.1 4.1 5.7
19 2 0 2 23.308 46.615 1.94679 772.4 11.1 10.9 5.7
20 1 3 2 23.879 47.757 1.90287 1350.6 19.4 19.0 5.7
21 1 1 3 24.987 49.974 1.82353 642.1 9.2 9.0 5.7
22 0 2 3 25.169 50.338 1.8112 337.0 4.8 4.7 5.8
23 2 3 1 25.335 50.67 1.80009 90.8 1.3 1.3 5.8
24 2 2 2 25.854 51.709 1.76635 186.0 2.7 2.6 5.8
25 0 4 2 26.559 53.118 1.72276 119.6 1.7 1.7 5.8
26 3 1 0 27.513 55.026 1.66746 103.3 1.5 1.4 5.8
27 2 4 0 28.356 56.712 1.62181 88.5 1.3 1.2 5.8
28 3 1 1 28.642 57.283 1.60699 742.3 10.6 10.3 5.8
29 2 4 1 29.464 58.928 1.56601 633.8 9.1 8.8 5.8
30 1 5 1 29.95 59.901 1.54288 629.8 9.0 8.7 5.8
31 2 2 3 31.434 62.868 1.47701 856.4 12.3 11.8 5.9
32 3 1 2 31.874 63.748 1.45872 138.9 2.0 1.9 5.9
33 3 3 0 31.988 63.977 1.45405 218.3 3.1 3.0 5.9
34 0 4 3 32.058 64.116 1.45123 423.3 6.1 5.8 5.9
35 2 4 2 32.647 65.295 1.42786 147.9 2.1 2.0 5.9
36 1 1 4 32.769 65.539 1.42313 204.4 2.9 2.8 5.9
37 0 2 4 32.923 65.845 1.41725 90.0 1.3 1.2 5.9
38 1 5 2 33.107 66.213 1.41025 139.2 2.0 1.9 5.9
39 0 6 0 33.371 66.742 1.40037 116.3 1.7 1.6 5.9
40 3 3 2 36.035 72.07 1.30937 406.0 5.8 5.5 5.9
41 2 0 4 36.444 72.889 1.29667 178.4 2.6 2.4 6.0
42 1 3 4 36.882 73.763 1.28345 543.7 7.8 7.3 6.0
43 4 0 0 37.134 74.268 1.27597 179.0 2.6 2.4 6.0
44 0 6 2 37.347 74.693 1.26976 179.6 2.6 2.4 6.0
45 2 4 3 37.633 75.266 1.26152 161.2 2.3 2.2 6.0
46 1 5 3 38.065 76.13 1.24933 169.9 2.4 2.3 6.0
47 2 6 0 38.861 77.722 1.22767 320.1 4.6 4.3 6.0
48 4 2 1 40.072 80.143 1.19656 218.3 3.1 2.9 6.0
49 4 0 2 40.969 81.938 1.17484 92.2 1.3 1.2 6.1
50 3 5 1 41.061 82.122 1.17267 204.8 2.9 2.7 6.1
51 1 1 5 41.566 83.132 1.16096 194.7 2.8 2.6 6.1
52 0 2 5 41.707 83.414 1.15776 109.7 1.6 1.4 6.1
53 1 7 1 42.186 84.371 1.14705 218.6 3.1 2.9 6.1
54 2 6 2 42.655 85.31 1.13681 166.9 2.4 2.2 6.1
55 4 2 2 42.906 85.813 1.13143 80.5 1.2 1.1 6.1
56 3 5 2 43.885 87.77 1.11117 79.9 1.1 1.0 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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