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
4, t-aragonite, syn, g-aragonite
SrCO(3)
Orthorhombic P mcn Z = 4
Pmcn
19 .7 .16
Ref.Str.:
Antao S.M., Hassan I. (2009)
* Canad. Mineral., 47, 1245-1255
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.1075 alpha = 90.0
b = 8.4138 beta = 90.0
c = 6.0269 gamma = 90.0
Unit cell volume (cub. angs.) = 259.0
Molar volume ( cub.cm/mol.) = 39.0
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 0.7584 0.9139 0.0 C = 1.00
3 0.25 0.9113 0.9057 0.0 O = 1.00
4 0.4679 0.6817 0.9135 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 0.7584 0.9139
3 3 0.25 0.9113 0.9057
4 4 0.4679 0.6817 0.9135
5 1 0.75 0.5838 0.2432
6 2 0.75 0.2416 0.0861
7 3 0.75 0.0887 0.0943
8 4 0.5321 0.3183 0.0865
9 1 0.25 0.0838 0.2568
10 2 0.25 0.7416 0.4139
11 3 0.25 0.5887 0.4057
12 4 0.0321 0.8183 0.4135
13 1 0.75 0.9162 0.7432
14 2 0.75 0.2584 0.5861
15 3 0.75 0.4113 0.5943
16 4 0.9679 0.1817 0.5865
17 4 0.0321 0.6817 0.9135
18 4 0.9679 0.3183 0.0865
19 4 0.4679 0.8183 0.4135
20 4 0.5321 0.1817 0.5865
X-ray density (g/cm cub.) = 3.78
MU (1/cm) = 296.359 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 9
2.6679 4
2.5893 4
2.5657 3
2.7354 3
2.7354 3
2.6504 4
2.6679 4
2.5893 4
2.6504 4
2 C 1.872 3
1.2877 3
1.2864 4
1.2864 4
3 O 3.264 6
2.2303 4
3.1686 3
3.1686 3
3.2636 4
2.2303 4
3.2636 4
4 O 3.264 7
2.2303 3
3.2468 4
3.2636 3
2.8821 4
2.2254 4
3.2254 4
3.2254 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 9.045 18.09 0.102 77.99 4 4.3 8.7
2 1 1 0 10.162 20.323 0.115 61.34 4 22.1 178.1
3 0 2 0 10.55 21.101 0.119 56.75 2 22.1 82.4
4 1 1 1 12.583 25.166 0.141 39.27 8 100.1 4692.5
5 0 2 1 12.903 25.805 0.145 37.25 4 104.4 2421.3
6 0 0 2 14.81 29.62 0.166 27.79 2 83.3 575.5
7 1 2 1 15.632 31.263 0.175 24.75 8 17.8 93.5
8 0 1 2 15.754 31.509 0.176 24.34 4 59.6 516.0
9 1 0 2 17.265 34.529 0.193 19.96 4 52.9 333.3
10 2 0 0 17.555 35.111 0.196 19.24 2 114.2 748.8
11 0 3 1 17.634 35.267 0.197 19.06 4 33.8 130.1
12 1 1 2 18.095 36.189 0.202 18.01 8 74.0 1177.6
13 1 3 0 18.26 36.52 0.203 17.65 4 111.8 1315.5
14 0 2 2 18.326 36.652 0.204 17.51 4 74.5 579.3
15 1 3 1 19.779 39.558 0.22 14.8 8 2.9 1.5
16 2 1 1 19.885 39.771 0.221 14.62 8 25.3 111.7
17 1 2 2 20.409 40.818 0.226 13.8 8 2.9 1.4
18 2 2 0 20.662 41.324 0.229 13.43 4 77.5 480.4
19 0 4 0 21.481 42.963 0.238 12.31 2 63.1 146.0
20 0 3 2 22.036 44.072 0.244 11.62 4 11.6 9.3
21 2 2 1 22.042 44.084 0.244 11.61 8 121.1 2031.0
22 0 4 1 22.821 45.643 0.252 10.74 4 121.2 940.1
23 0 1 3 23.216 46.432 0.256 10.33 4 9.6 5.7
24 2 0 2 23.289 46.578 0.257 10.26 4 112.0 766.4
25 1 3 2 23.852 47.703 0.262 9.72 8 108.1 1353.5
26 2 1 2 23.943 47.886 0.263 9.63 8 13.1 19.6
27 1 4 1 24.592 49.183 0.27 9.06 8 20.1 43.6
28 1 1 3 24.965 49.93 0.274 8.76 8 103.3 1115.0
29 0 2 3 25.144 50.288 0.276 8.62 4 101.1 525.7
30 2 3 1 25.308 50.616 0.277 8.49 8 29.8 89.9
31 2 2 2 25.83 51.661 0.283 8.1 8 43.8 185.6
32 0 4 2 26.525 53.05 0.29 7.63 4 51.0 118.2
33 1 2 3 26.799 53.599 0.293 7.45 8 14.3 18.2
34 3 1 0 27.491 54.982 0.3 7.03 4 49.5 102.8
35 1 4 2 28.123 56.246 0.306 6.68 8 5.9 2.8
36 0 3 3 28.141 56.281 0.306 6.67 4 1.6 0.1
37 2 4 0 28.322 56.644 0.308 6.57 4 47.2 87.3
38 0 5 1 28.376 56.752 0.308 6.54 4 29.7 34.5
39 3 1 1 28.619 57.237 0.311 6.42 8 74.8 427.8
40 2 3 2 28.777 57.554 0.312 6.34 8 4.9 1.8
41 1 5 0 28.813 57.626 0.313 6.32 4 37.3 52.6
42 2 4 1 29.429 58.857 0.319 6.03 8 76.3 418.3
43 1 3 3 29.681 59.361 0.321 5.91 8 2.1 0.3
44 2 1 3 29.759 59.519 0.322 5.88 8 7.5 3.9
45 1 5 1 29.908 59.816 0.324 5.81 8 76.3 403.1
46 3 2 1 30.301 60.602 0.328 5.65 8 27.0 49.0
47 0 0 4 30.746 61.491 0.332 5.47 2 62.8 64.3
48 0 1 4 31.289 62.578 0.337 5.26 4 43.2 58.6
49 3 0 2 31.309 62.618 0.337 5.25 4 15.0 7.0
50 2 2 3 31.404 62.808 0.338 5.22 8 48.7 147.3
51 0 5 2 31.62 63.24 0.34 5.14 4 5.7 1.0
52 3 1 2 31.847 63.695 0.343 5.06 8 48.0 138.8
53 3 3 0 31.957 63.913 0.344 5.02 4 85.3 217.9
54 0 4 3 32.019 64.038 0.344 5.0 4 43.6 56.8
55 1 0 4 32.209 64.418 0.346 4.94 4 5.9 1.0
56 2 4 2 32.609 65.218 0.35 4.81 8 50.6 146.6
57 1 1 4 32.739 65.478 0.351 4.76 8 59.9 204.1
58 0 2 4 32.89 65.78 0.352 4.72 4 56.8 90.9
59 3 3 1 32.99 65.98 0.353 4.69 8 8.6 4.2
60 1 5 2 33.062 66.123 0.354 4.67 8 50.1 139.6
61 0 6 0 33.319 66.637 0.357 4.59 2 92.1 116.1
62 3 2 2 33.433 66.867 0.358 4.56 8 11.2 6.8
63 1 4 3 33.452 66.903 0.358 4.55 8 12.8 8.9
64 2 3 3 34.045 68.089 0.363 4.39 8 1.7 0.2
65 2 5 1 34.256 68.512 0.365 4.33 8 12.7 8.3
66 1 2 4 34.304 68.607 0.366 4.32 8 13.5 9.4
67 0 6 1 34.331 68.661 0.366 4.31 4 9.2 2.2
68 0 3 4 35.474 70.948 0.377 4.03 4 11.8 3.4
69 1 6 1 35.717 71.434 0.379 3.98 8 2.4 0.3
70 3 3 2 35.999 71.998 0.382 3.92 8 93.2 405.8
71 2 0 4 36.411 72.822 0.385 3.83 4 88.4 178.8
72 3 4 1 36.579 73.159 0.387 3.8 8 2.1 0.2
73 0 5 3 36.663 73.327 0.388 3.78 4 6.4 0.9
74 1 3 4 36.842 73.683 0.389 3.75 8 92.1 379.1
75 3 1 3 36.876 73.751 0.39 3.74 8 93.7 391.8
76 2 1 4 36.912 73.825 0.39 3.74 8 1.6 0.1
77 4 0 0 37.103 74.207 0.392 3.7 2 127.2 178.5
78 2 5 2 37.218 74.437 0.393 3.68 8 18.2 14.5
79 0 6 2 37.291 74.581 0.393 3.67 4 90.4 178.8
80 2 4 3 37.589 75.178 0.396 3.61 8 90.3 351.8
81 1 5 3 38.015 76.029 0.4 3.54 8 89.8 340.5
82 3 2 3 38.365 76.731 0.403 3.49 8 12.7 6.7
83 2 2 4 38.402 76.804 0.403 3.48 8 35.2 51.3
84 4 1 1 38.565 77.13 0.405 3.45 8 0.3 0.0
85 1 6 2 38.634 77.269 0.405 3.44 8 21.4 18.7
86 2 6 0 38.804 77.609 0.407 3.42 4 125.3 320.2
87 0 4 4 38.965 77.931 0.408 3.39 4 40.9 33.8
88 4 2 0 39.082 78.164 0.409 3.38 4 30.0 18.1
89 3 4 2 39.473 78.947 0.413 3.32 8 2.1 0.2
90 2 6 1 39.759 79.518 0.415 3.29 8 4.5 0.8
91 4 2 1 40.035 80.07 0.418 3.25 8 74.9 217.3
92 3 5 0 40.062 80.123 0.418 3.25 4 23.5 10.7
93 0 1 5 40.207 80.415 0.419 3.23 4 17.0 5.6
94 1 4 4 40.292 80.584 0.42 3.22 8 8.1 2.5
95 0 7 1 40.803 81.607 0.424 3.16 4 3.4 0.2
96 3 3 3 40.811 81.622 0.424 3.16 8 15.5 9.1
97 2 3 4 40.847 81.693 0.425 3.15 8 21.2 16.8
98 4 0 2 40.933 81.866 0.425 3.15 4 70.0 91.9
99 3 5 1 41.009 82.018 0.426 3.14 8 75.1 211.3
100 1 7 0 41.174 82.349 0.427 3.12 4 33.7 21.2
101 4 1 2 41.417 82.835 0.429 3.09 8 21.1 16.4
102 1 1 5 41.524 83.049 0.43 3.08 8 70.7 183.6
103 0 2 5 41.663 83.326 0.431 3.07 4 67.1 82.5
104 2 5 3 41.988 83.975 0.434 3.04 8 8.4 2.6
105 0 6 3 42.058 84.115 0.435 3.03 4 10.4 2.0
106 1 7 1 42.117 84.233 0.435 3.03 8 66.6 160.2
107 4 3 1 42.457 84.915 0.438 3.0 8 10.7 4.1
108 2 6 2 42.593 85.186 0.439 2.99 8 68.3 166.4
109 4 2 2 42.865 85.731 0.442 2.96 8 47.5 79.8
110 1 2 5 42.972 85.944 0.442 2.96 8 8.1 2.3
111 3 0 4 43.054 86.107 0.443 2.95 4 10.8 2.0
112 0 5 4 43.331 86.662 0.445 2.93 4 5.7 0.6
113 1 6 3 43.365 86.73 0.446 2.93 8 0.6 0.0
114 3 1 4 43.535 87.069 0.447 2.92 8 43.0 64.2
115 0 7 2 43.626 87.251 0.448 2.91 4 9.7 1.6
116 3 5 2 43.829 87.659 0.45 2.9 8 48.1 79.9
117 0 3 5 44.071 88.143 0.451 2.88 4 16.5 4.7
118 3 4 3 44.187 88.374 0.452 2.87 8 10.0 3.4
119 2 4 4 44.222 88.445 0.453 2.87 8 42.4 61.4
120 1 5 4 44.635 89.27 0.456 2.85 8 44.8 68.0
121 4 4 0 44.886 89.773 0.458 2.83 4 43.3 31.7
122 1 7 2 44.929 89.859 0.458 2.83 8 46.1 71.8
123 3 2 4 44.976 89.952 0.459 2.83 8 3.2 0.3
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 10.162 20.323 4.36603 178.1 3.8 3.8 5.6
2 0 2 0 10.55 21.101 4.20691 82.4 1.8 1.8 5.6
3 1 1 1 12.583 25.166 3.53576 4692.5 100.0 100.0 5.6
4 0 2 1 12.903 25.805 3.44964 2421.3 51.6 51.6 5.6
5 0 0 2 14.81 29.62 3.01346 575.5 12.3 12.2 5.6
6 1 2 1 15.632 31.263 2.85869 93.5 2.0 2.0 5.6
7 0 1 2 15.754 31.509 2.83699 516.0 11.0 10.9 5.6
8 1 0 2 17.265 34.529 2.59539 333.3 7.1 7.0 5.7
9 2 0 0 17.555 35.111 2.55375 748.8 16.0 15.8 5.7
10 0 3 1 17.634 35.267 2.54277 130.1 2.8 2.8 5.7
11 1 1 2 18.095 36.189 2.48008 1177.6 25.1 24.9 5.7
12 1 3 0 18.26 36.52 2.45836 1315.5 28.0 27.8 5.7
13 0 2 2 18.326 36.652 2.4498 579.3 12.3 12.2 5.7
14 2 1 1 19.885 39.771 2.2646 111.7 2.4 2.4 5.7
15 2 2 0 20.662 41.324 2.18302 480.4 10.2 10.1 5.7
16 0 4 0 21.481 42.963 2.10346 146.0 3.1 3.1 5.7
17 2 2 1 22.042 44.084 2.05252 2040.3 43.5 42.7 5.7
18 0 4 1 22.821 45.643 1.98598 940.1 20.0 19.7 5.7
19 2 0 2 23.289 46.578 1.94825 766.4 16.3 16.0 5.7
20 1 3 2 23.852 47.703 1.90489 1353.5 28.8 28.2 5.7
21 1 1 3 24.965 49.93 1.82504 1115.0 23.8 23.2 5.7
22 0 2 3 25.144 50.288 1.81287 525.7 11.2 10.9 5.8
23 2 3 1 25.308 50.616 1.80188 89.9 1.9 1.9 5.8
24 2 2 2 25.83 51.661 1.76788 185.6 4.0 3.9 5.8
25 0 4 2 26.525 53.05 1.72482 118.2 2.5 2.4 5.8
26 3 1 0 27.491 54.982 1.66868 102.8 2.2 2.1 5.8
27 2 4 0 28.322 56.644 1.62361 87.3 1.9 1.8 5.8
28 3 1 1 28.619 57.237 1.60818 427.8 9.1 8.8 5.8
29 1 5 0 28.813 57.626 1.59825 52.6 1.1 1.1 5.8
30 2 4 1 29.429 58.857 1.56772 418.3 8.9 8.6 5.8
31 1 5 1 29.908 59.816 1.54486 403.1 8.6 8.3 5.8
32 3 2 1 30.301 60.602 1.52669 49.0 1.0 1.0 5.8
33 0 0 4 30.746 61.491 1.50673 64.3 1.4 1.3 5.8
34 0 1 4 31.289 62.578 1.48314 65.6 1.4 1.3 5.8
35 2 2 3 31.404 62.808 1.47826 147.3 3.1 3.0 5.9
36 3 1 2 31.847 63.695 1.45981 138.8 3.0 2.8 5.9
37 3 3 0 31.957 63.913 1.45534 217.9 4.6 4.4 5.9
38 0 4 3 32.019 64.038 1.45281 56.8 1.2 1.2 5.9
39 2 4 2 32.609 65.218 1.42935 146.6 3.1 3.0 5.9
40 1 1 4 32.739 65.478 1.4243 204.1 4.3 4.2 5.9
41 0 2 4 32.89 65.78 1.4185 90.9 1.9 1.8 5.9
42 1 5 2 33.062 66.123 1.41196 139.6 3.0 2.8 5.9
43 0 6 0 33.319 66.637 1.4023 116.1 2.5 2.4 5.9
44 3 3 2 35.999 71.998 1.31052 405.8 8.6 8.2 5.9
45 2 0 4 36.411 72.822 1.2977 178.8 3.8 3.6 6.0
46 1 3 4 36.842 73.683 1.28464 379.1 8.1 7.6 6.0
47 3 1 3 36.876 73.751 1.28363 391.8 8.3 7.9 6.0
48 4 0 0 37.103 74.207 1.27687 178.5 3.8 3.6 6.0
49 0 6 2 37.291 74.581 1.27139 178.8 3.8 3.6 6.0
50 2 4 3 37.589 75.178 1.26277 351.8 7.5 7.0 6.0
51 1 5 3 38.015 76.029 1.25073 340.5 7.3 6.8 6.0
52 2 2 4 38.402 76.804 1.24004 51.3 1.1 1.0 6.0
53 2 6 0 38.804 77.609 1.22918 320.2 6.8 6.4 6.0
54 4 2 1 40.035 80.07 1.19747 228.0 4.9 4.5 6.0
55 4 0 2 40.933 81.866 1.17569 91.9 2.0 1.8 6.1
56 3 5 1 41.009 82.018 1.17389 211.3 4.5 4.2 6.1
57 1 1 5 41.524 83.049 1.16192 183.6 3.9 3.6 6.1
58 0 2 5 41.663 83.326 1.15876 82.5 1.8 1.6 6.1
59 1 7 1 42.117 84.233 1.14857 160.2 3.4 3.1 6.1
60 2 6 2 42.593 85.186 1.13814 166.4 3.5 3.3 6.1
61 4 2 2 42.865 85.731 1.1323 79.8 1.7 1.6 6.1
62 3 1 4 43.535 87.069 1.1183 64.2 1.4 1.2 6.1
63 3 5 2 43.829 87.659 1.1123 79.9 1.7 1.6 6.2
64 2 4 4 44.222 88.445 1.10443 61.4 1.3 1.2 6.2
65 1 5 4 44.635 89.27 1.09635 68.0 1.4 1.3 6.2
66 1 7 2 44.929 89.859 1.09069 71.8 1.5 1.4 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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