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
2, g-aragonite
SrCO(3)
Orthorhombic P nma Z = 4
R =0.073 NR =180
29 .6 .1993
Ref.Str.:
Pannhorst W., Lohn J. (1969)
* Z. Kristallogr., 131, 455-459
Reserv:
S.O.L.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.02 alpha = 90.0
b = 5.093 beta = 90.0
c = 8.376 gamma = 90.0
Unit cell volume (cub. angs.) = 256.81
Molar volume ( cub.cm/mol.) = 38.67
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.7583 0.25 0.4159 0.77 Sr = 1.00
2 0.92 0.25 0.758 0.81 C = 1.00
3 0.905 0.25 0.913 1.1 O = 1.00
4 0.912 0.469 0.681 0.76 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.7583 0.25 0.4159
2 2 0.92 0.25 0.758
3 3 0.905 0.25 0.913
4 4 0.912 0.469 0.681
5 1 0.7417 0.75 0.9159
6 2 0.58 0.75 0.258
7 3 0.595 0.75 0.413
8 4 0.588 0.531 0.181
9 4 0.588 0.969 0.181
10 4 0.912 0.031 0.681
11 1 0.2583 0.25 0.0841
12 2 0.42 0.25 0.742
13 3 0.405 0.25 0.587
14 4 0.412 0.469 0.819
15 1 0.2417 0.75 0.5841
16 2 0.08 0.75 0.242
17 3 0.095 0.75 0.087
18 4 0.088 0.531 0.319
19 4 0.088 0.969 0.319
20 4 0.412 0.031 0.819
X-ray density (g/cm cub.) = 3.82
MU (1/cm) = 298.888 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
2.6515 4
2.7298 3
2.7298 3
2.6401 4
2.6401 4
2.6515 4
2.5647 3
2.578 4
2.578 4
2 C 1.872 3
1.3014 3
1.2893 4
1.2893 4
3 O 3.264 4
2.241 4
2.241 4
3.1491 3
3.1491 3
4 O 3.264 6
2.241 3
2.8623 4
2.2307 4
3.2243 4
3.2243 4
3.2274 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 0 1 9.066 18.132 0.102 77.62 4 5.5 14.1
2 0 1 1 10.195 20.391 0.115 60.92 4 22.8 191.8
3 0 0 2 10.598 21.197 0.119 56.22 2 22.2 83.9
4 1 1 1 12.616 25.232 0.142 39.06 8 98.3 4576.3
5 1 0 2 12.947 25.895 0.145 36.98 4 102.1 2340.4
6 2 0 0 14.827 29.655 0.166 27.72 2 81.4 556.9
7 1 1 2 15.684 31.367 0.175 24.58 8 18.1 97.7
8 2 0 1 15.779 31.558 0.177 24.26 4 56.4 468.7
9 2 1 0 17.293 34.586 0.193 19.89 4 52.6 333.7
10 0 2 0 17.607 35.214 0.196 19.12 2 110.2 704.7
11 1 0 3 17.705 35.41 0.197 18.89 4 33.4 127.8
12 2 1 1 18.129 36.258 0.202 17.93 8 72.2 1134.8
13 0 1 3 18.338 36.676 0.204 17.49 4 108.2 1240.8
14 2 0 2 18.37 36.739 0.205 17.42 4 71.8 545.2
15 1 1 3 19.855 39.711 0.22 14.67 8 3.9 2.7
16 1 2 1 19.942 39.884 0.221 14.53 8 23.4 96.3
17 2 1 2 20.46 40.921 0.227 13.72 8 0.9 0.1
18 0 2 2 20.733 41.466 0.23 13.32 4 74.0 443.0
19 0 0 4 21.583 43.166 0.239 12.18 2 60.8 136.6
20 2 0 3 22.105 44.21 0.244 11.54 4 12.5 10.9
21 1 2 2 22.113 44.225 0.244 11.53 8 115.8 1874.8
22 1 0 4 22.921 45.843 0.253 10.63 4 115.2 855.2
23 3 0 1 23.249 46.497 0.256 10.3 4 12.0 9.0
24 2 2 0 23.342 46.683 0.257 10.2 4 105.2 685.5
25 2 1 3 23.926 47.852 0.263 9.65 8 101.3 1200.6
26 2 2 1 24.001 48.001 0.264 9.58 8 14.5 24.3
27 1 1 4 24.696 49.392 0.271 8.98 8 19.6 41.6
28 3 1 1 25.006 50.011 0.274 8.73 8 96.7 990.5
29 3 0 2 25.192 50.384 0.276 8.58 4 95.9 478.7
30 1 2 3 25.4 50.8 0.278 8.42 8 27.6 77.6
31 2 2 2 25.901 51.803 0.284 8.05 8 41.7 170.1
32 2 0 4 26.622 53.245 0.291 7.57 4 49.1 110.7
33 3 1 2 26.854 53.708 0.293 7.42 8 15.6 21.8
34 0 3 1 27.578 55.156 0.301 6.98 4 46.2 90.4
35 3 0 3 28.211 56.422 0.307 6.63 4 2.6 0.3
36 2 1 4 28.226 56.451 0.307 6.62 8 6.2 3.1
37 0 2 4 28.441 56.881 0.309 6.51 4 43.2 73.7
38 1 0 5 28.508 57.016 0.31 6.48 4 25.7 26.0
39 1 3 1 28.706 57.411 0.312 6.38 8 69.3 371.8
40 2 2 3 28.869 57.737 0.313 6.29 8 2.6 0.5
41 0 1 5 28.95 57.9 0.314 6.25 4 33.2 41.8
42 1 2 4 29.547 59.094 0.32 5.97 8 69.8 353.3
43 3 1 3 29.757 59.514 0.322 5.88 8 1.8 0.2
44 3 2 1 29.821 59.643 0.323 5.85 8 8.7 5.4
45 1 1 5 30.045 60.089 0.325 5.75 8 70.9 350.9
46 1 3 2 30.4 60.8 0.328 5.61 8 24.7 41.4
47 4 0 0 30.785 61.569 0.332 5.45 2 57.5 54.7
48 4 0 1 31.333 62.666 0.338 5.24 4 40.9 53.2
49 2 3 0 31.394 62.788 0.338 5.22 4 14.9 7.0
50 3 2 2 31.479 62.958 0.339 5.19 8 44.8 126.4
51 2 0 5 31.751 63.502 0.342 5.09 4 6.4 1.2
52 2 3 1 31.936 63.873 0.343 5.03 8 44.6 121.1
53 0 3 3 32.075 64.149 0.345 4.98 4 78.5 186.1
54 3 0 4 32.118 64.235 0.345 4.97 4 39.3 46.5
55 4 1 0 32.255 64.511 0.346 4.92 4 1.9 0.1
56 2 2 4 32.728 65.456 0.351 4.77 8 47.4 130.1
57 4 1 1 32.79 65.58 0.352 4.75 8 53.1 162.2
58 4 0 2 32.947 65.893 0.353 4.7 4 50.3 72.1
59 1 3 3 33.108 66.216 0.355 4.65 8 6.9 2.7
60 2 1 5 33.198 66.396 0.355 4.63 8 45.2 114.5
61 0 0 6 33.489 66.978 0.358 4.54 2 82.5 93.7
62 2 3 2 33.534 67.069 0.359 4.53 8 10.9 6.6
63 3 1 4 33.556 67.112 0.359 4.52 8 13.9 10.7
64 3 2 3 34.14 68.28 0.364 4.36 8 1.8 0.2
65 4 1 2 34.367 68.735 0.366 4.3 8 14.1 10.3
66 1 2 5 34.407 68.814 0.367 4.29 8 12.5 8.1
67 1 0 6 34.501 69.002 0.368 4.27 4 8.8 2.0
68 4 0 3 35.552 71.103 0.377 4.02 4 12.9 4.1
69 1 1 6 35.892 71.784 0.381 3.94 8 1.4 0.1
70 2 3 3 36.119 72.239 0.383 3.89 8 82.0 318.0
71 4 2 0 36.478 72.957 0.386 3.82 4 80.2 149.0
72 1 3 4 36.724 73.448 0.388 3.77 8 0.9 0.0
73 3 0 5 36.797 73.594 0.389 3.76 4 7.0 1.1
74 4 1 3 36.926 73.852 0.39 3.73 8 82.0 304.3
75 3 3 1 36.97 73.94 0.39 3.73 8 82.3 305.9
76 4 2 1 36.984 73.967 0.39 3.72 8 3.4 0.5
77 0 4 0 37.227 74.454 0.393 3.68 2 112.6 141.4
78 2 2 5 37.371 74.742 0.394 3.65 8 16.0 11.3
79 2 0 6 37.462 74.923 0.395 3.64 4 79.5 139.4
80 3 2 4 37.712 75.423 0.397 3.59 8 79.5 275.1
81 3 1 5 38.154 76.308 0.401 3.52 8 78.5 262.9
82 3 3 2 38.472 76.944 0.404 3.47 8 13.2 7.4
83 4 2 2 38.486 76.971 0.404 3.47 8 29.1 35.7
84 1 4 1 38.694 77.387 0.406 3.43 8 1.5 0.1
85 2 1 6 38.811 77.622 0.407 3.42 8 19.6 15.9
86 0 2 6 38.995 77.99 0.408 3.39 4 109.8 248.0
87 4 0 4 39.072 78.143 0.409 3.38 4 35.4 25.6
88 0 4 2 39.221 78.442 0.41 3.36 4 25.8 13.6
89 2 3 4 39.621 79.242 0.414 3.3 8 2.1 0.2
90 1 2 6 39.951 79.901 0.417 3.26 8 3.1 0.4
91 1 4 2 40.175 80.351 0.419 3.23 8 64.8 164.7
92 0 3 5 40.24 80.479 0.419 3.23 4 19.6 7.5
93 5 0 1 40.266 80.533 0.42 3.22 4 17.1 5.7
94 4 1 4 40.405 80.81 0.421 3.21 8 9.6 3.6
95 3 3 3 40.937 81.875 0.425 3.14 8 13.2 6.7
96 4 2 3 40.951 81.902 0.425 3.14 8 19.9 15.1
97 1 0 7 41.021 82.042 0.426 3.14 4 2.9 0.2
98 2 4 0 41.062 82.123 0.426 3.13 4 60.6 69.7
99 1 3 5 41.188 82.377 0.427 3.12 8 65.6 162.9
100 0 1 7 41.397 82.793 0.429 3.1 4 30.9 18.0
101 2 4 1 41.55 83.101 0.431 3.08 8 17.3 11.2
102 5 1 1 41.591 83.181 0.431 3.08 8 60.5 136.8
103 5 0 2 41.735 83.469 0.432 3.06 4 57.9 62.3
104 3 2 5 42.146 84.293 0.436 3.02 8 9.4 3.2
105 3 0 6 42.234 84.469 0.436 3.02 4 7.1 0.9
106 1 1 7 42.34 84.681 0.437 3.01 8 56.8 117.9
107 1 4 3 42.618 85.236 0.44 2.98 8 9.8 3.5
108 2 2 6 42.789 85.577 0.441 2.97 8 58.5 123.5
109 2 4 2 43.011 86.021 0.443 2.95 8 40.9 59.9
110 5 1 2 43.051 86.101 0.443 2.95 8 10.5 3.9
111 4 3 0 43.155 86.31 0.444 2.94 4 11.5 2.4
112 4 0 5 43.474 86.948 0.447 2.92 4 6.5 0.7
113 3 1 6 43.549 87.097 0.447 2.91 8 0.9 0.0
114 4 3 1 43.64 87.281 0.448 2.91 8 35.5 44.4
115 2 0 7 43.847 87.695 0.45 2.89 4 10.3 1.9
116 2 3 5 44.014 88.027 0.451 2.88 8 40.7 57.9
117 5 0 3 44.164 88.329 0.452 2.87 4 14.8 3.8
118 3 3 4 44.343 88.686 0.454 2.86 8 10.1 3.5
119 4 2 4 44.356 88.713 0.454 2.86 8 36.2 45.4
120 4 1 5 44.786 89.571 0.457 2.84 8 36.5 45.9
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 0 1 1 10.195 20.391 4.35169 191.8 4.2 4.2 5.6
2 0 0 2 10.598 21.197 4.188 83.9 1.8 1.8 5.6
3 1 1 1 12.616 25.232 3.52673 4576.3 100.0 100.0 5.6
4 1 0 2 12.947 25.895 3.4379 2340.4 51.1 51.1 5.6
5 2 0 0 14.827 29.655 3.01 556.9 12.2 12.1 5.6
6 1 1 2 15.684 31.367 2.84947 97.7 2.1 2.1 5.6
7 2 0 1 15.779 31.558 2.83265 468.7 10.2 10.2 5.6
8 2 1 0 17.293 34.586 2.59128 333.7 7.3 7.2 5.7
9 0 2 0 17.607 35.214 2.5465 704.7 15.4 15.3 5.7
10 1 0 3 17.705 35.41 2.53285 127.8 2.8 2.8 5.7
11 2 1 1 18.129 36.258 2.47552 1134.8 24.8 24.6 5.7
12 0 1 3 18.338 36.676 2.44825 1240.8 27.1 26.9 5.7
13 2 0 2 18.37 36.739 2.4442 545.2 11.9 11.8 5.7
14 1 2 1 19.942 39.884 2.25844 96.3 2.1 2.1 5.7
15 0 2 2 20.733 41.466 2.17584 443.0 9.7 9.5 5.7
16 0 0 4 21.583 43.166 2.094 136.6 3.0 2.9 5.7
17 1 2 2 22.113 44.225 2.04629 1885.7 41.2 40.5 5.7
18 1 0 4 22.921 45.843 1.97777 855.2 18.7 18.3 5.7
19 2 2 0 23.342 46.683 1.9441 685.5 15.0 14.7 5.7
20 2 1 3 23.926 47.852 1.89931 1200.6 26.2 25.7 5.7
21 3 1 1 25.006 50.011 1.82226 990.5 21.6 21.1 5.7
22 3 0 2 25.192 50.384 1.80966 478.7 10.5 10.2 5.8
23 1 2 3 25.4 50.8 1.7958 77.6 1.7 1.7 5.8
24 2 2 2 25.901 51.803 1.76337 170.1 3.7 3.6 5.8
25 2 0 4 26.622 53.245 1.71895 110.7 2.4 2.4 5.8
26 0 3 1 27.578 55.156 1.66384 90.4 2.0 1.9 5.8
27 0 2 4 28.441 56.881 1.61739 73.7 1.6 1.6 5.8
28 1 3 1 28.706 57.411 1.60371 371.8 8.1 7.9 5.8
29 1 2 4 29.547 59.094 1.562 353.3 7.7 7.4 5.8
30 1 1 5 30.045 60.089 1.53848 350.9 7.7 7.4 5.8
31 4 0 0 30.785 61.569 1.505 54.7 1.2 1.1 5.8
32 4 0 1 31.333 62.666 1.48128 53.2 1.2 1.1 5.8
33 3 2 2 31.479 62.958 1.47512 126.4 2.8 2.6 5.9
34 2 3 1 31.936 63.873 1.45617 121.1 2.6 2.5 5.9
35 0 3 3 32.075 64.149 1.45056 186.1 4.1 3.9 5.9
36 3 0 4 32.118 64.235 1.44882 46.5 1.0 1.0 5.9
37 2 2 4 32.728 65.456 1.42473 130.1 2.8 2.7 5.9
38 4 1 1 32.79 65.58 1.42234 162.2 3.5 3.4 5.9
39 4 0 2 32.947 65.893 1.41632 72.1 1.6 1.5 5.9
40 2 1 5 33.198 66.396 1.40682 114.5 2.5 2.4 5.9
41 0 0 6 33.489 66.978 1.396 93.7 2.0 2.0 5.9
42 2 3 3 36.119 72.239 1.30674 318.0 6.9 6.6 5.9
43 4 2 0 36.478 72.957 1.29564 149.0 3.3 3.1 6.0
44 4 1 3 36.926 73.852 1.28212 304.3 6.6 6.3 6.0
45 3 3 1 36.97 73.94 1.28082 306.4 6.7 6.3 6.0
46 0 4 0 37.227 74.454 1.27325 141.4 3.1 2.9 6.0
47 2 0 6 37.462 74.923 1.26643 139.4 3.0 2.9 6.0
48 3 2 4 37.712 75.423 1.25927 275.1 6.0 5.6 6.0
49 3 1 5 38.154 76.308 1.24685 262.9 5.7 5.4 6.0
50 0 2 6 38.995 77.99 1.22412 248.0 5.4 5.1 6.0
51 1 4 2 40.175 80.351 1.19399 164.7 3.6 3.3 6.0
52 2 4 0 41.062 82.123 1.17265 69.7 1.5 1.4 6.1
53 1 3 5 41.188 82.377 1.16968 162.9 3.6 3.3 6.1
54 5 1 1 41.591 83.181 1.16041 136.8 3.0 2.8 6.1
55 5 0 2 41.735 83.469 1.15713 62.3 1.4 1.3 6.1
56 1 1 7 42.34 84.681 1.14364 117.9 2.6 2.4 6.1
57 2 2 6 42.789 85.577 1.13394 123.5 2.7 2.5 6.1
58 2 4 2 43.011 86.021 1.12922 59.9 1.3 1.2 6.1
59 2 3 5 44.014 88.027 1.10859 57.9 1.3 1.2 6.2
60 4 2 4 44.356 88.713 1.10179 49.0 1.1 1.0 6.2
61 4 1 5 44.786 89.571 1.09344 45.9 1.0 0.9 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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