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
1, g-aragonite
SrCO(3)
Orthorhombic P mcn Z = 4
R =0.031
27 .4 .1990
Ref.Str.:
J.P.R.De Villiers (1971)
* Amer. Mineral., 56, 758-767
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.09 alpha = 90.0
b = 8.358 beta = 90.0
c = 5.997 gamma = 90.0
Unit cell volume (cub. angs.) = 255.13
Molar volume ( cub.cm/mol.) = 38.42
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.416 0.7569 0.51 Sr = 1.00
2 0.25 0.7601 0.9136 0.59 C = 1.00
3 0.25 0.9119 0.9054 0.91 O = 1.00
4 0.4694 0.6821 0.9161 0.8 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.416 0.7569
2 2 0.25 0.7601 0.9136
3 3 0.25 0.9119 0.9054
4 4 0.4694 0.6821 0.9161
5 1 0.75 0.584 0.2431
6 2 0.75 0.2399 0.0864
7 3 0.75 0.0881 0.0946
8 4 0.5306 0.3179 0.0839
9 1 0.25 0.084 0.2569
10 2 0.25 0.7399 0.4136
11 3 0.25 0.5881 0.4054
12 4 0.0306 0.8179 0.4161
13 1 0.75 0.916 0.7431
14 2 0.75 0.2601 0.5864
15 3 0.75 0.4119 0.5946
16 4 0.9694 0.1821 0.5839
17 4 0.0306 0.6821 0.9161
18 4 0.9694 0.3179 0.0839
19 4 0.4694 0.8179 0.4161
20 4 0.5306 0.1821 0.5839
X-ray density (g/cm cub.) = 3.84
MU (1/cm) = 300.858 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
2.6655 4
2.5608 4
2.552 3
2.725 3
2.725 3
2.634 4
2.6655 4
2.5608 4
2.634 4
2 C 1.872 3
1.2697 3
1.2932 4
1.2932 4
3 O 3.264 6
2.2227 4
3.1517 3
3.1517 3
3.2365 4
2.2227 4
3.2365 4
4 O 3.264 7
2.2227 3
3.2211 4
3.2365 3
2.8565 4
2.2335 4
3.2061 4
3.2061 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 9.096 18.192 0.103 77.1 4 4.3 8.7
2 1 1 0 10.206 20.412 0.115 60.79 4 22.8 194.2
3 0 2 0 10.622 21.243 0.12 55.96 2 21.7 81.0
4 1 1 1 12.641 25.282 0.142 38.89 8 98.6 4651.4
5 0 2 1 12.983 25.966 0.146 36.77 4 104.2 2452.3
6 0 0 2 14.886 29.771 0.167 27.49 2 81.1 556.0
7 1 2 1 15.716 31.433 0.176 24.47 8 17.8 95.7
8 0 1 2 15.838 31.676 0.177 24.06 4 57.2 484.3
9 1 0 2 17.346 34.693 0.194 19.75 4 51.0 316.2
10 2 0 0 17.618 35.235 0.196 19.09 2 111.6 731.3
11 0 3 1 17.75 35.5 0.198 18.79 4 32.8 124.1
12 1 1 2 18.184 36.368 0.203 17.82 8 72.3 1145.2
13 1 3 0 18.372 36.744 0.205 17.42 4 109.4 1280.3
14 0 2 2 18.432 36.863 0.205 17.29 4 73.2 568.7
15 1 3 1 19.899 39.797 0.221 14.6 8 2.9 1.5
16 2 1 1 19.966 39.932 0.222 14.49 8 24.4 105.8
17 1 2 2 20.519 41.039 0.228 13.63 8 2.4 0.9
18 2 2 0 20.755 41.51 0.23 13.29 4 75.0 459.3
19 0 4 0 21.632 43.264 0.239 12.11 2 60.8 137.8
20 2 2 1 22.144 44.288 0.245 11.49 8 116.7 1923.8
21 0 3 2 22.173 44.346 0.245 11.46 4 11.5 9.4
22 0 4 1 22.978 45.956 0.253 10.57 4 115.4 865.6
23 0 1 3 23.341 46.682 0.257 10.2 4 8.7 4.7
24 2 0 2 23.39 46.78 0.258 10.16 4 109.1 743.3
25 1 3 2 23.992 47.985 0.264 9.59 8 103.9 1271.9
26 2 1 2 24.051 48.101 0.265 9.53 8 12.2 17.5
27 1 4 1 24.752 49.503 0.272 8.93 8 18.4 37.0
28 1 1 3 25.095 50.19 0.275 8.66 8 99.0 1042.2
29 0 2 3 25.287 50.573 0.277 8.51 4 96.8 489.9
30 2 3 1 25.441 50.883 0.279 8.39 8 28.4 83.1
31 2 2 2 25.957 51.913 0.284 8.01 8 41.2 167.6
32 0 4 2 26.7 53.4 0.292 7.52 4 49.4 112.6
33 1 2 3 26.947 53.894 0.294 7.36 8 14.1 17.9
34 3 1 0 27.597 55.195 0.301 6.97 4 46.7 93.3
35 1 4 2 28.302 56.604 0.308 6.58 8 5.2 2.2
36 0 3 3 28.311 56.623 0.308 6.58 4 0.1 0.0
37 2 4 0 28.488 56.976 0.31 6.49 4 45.3 81.9
38 0 5 1 28.579 57.158 0.311 6.44 4 26.9 28.7
39 3 1 1 28.733 57.467 0.312 6.36 8 71.5 400.0
40 2 3 2 28.932 57.865 0.314 6.26 8 4.0 1.3
41 1 5 0 29.014 58.027 0.315 6.22 4 34.7 46.0
42 2 4 1 29.602 59.203 0.321 5.95 8 72.2 381.5
43 1 3 3 29.856 59.712 0.323 5.84 8 1.1 0.1
44 2 1 3 29.906 59.812 0.324 5.81 8 7.8 4.3
45 1 5 1 30.115 60.23 0.326 5.72 8 73.2 376.8
46 3 2 1 30.434 60.868 0.329 5.59 8 24.4 41.0
47 0 0 4 30.916 61.831 0.334 5.4 2 61.6 63.1
48 3 0 2 31.442 62.884 0.339 5.2 4 14.9 7.1
49 0 1 4 31.465 62.93 0.339 5.19 4 40.5 52.4
50 2 2 3 31.568 63.136 0.34 5.16 8 46.9 139.6
51 0 5 2 31.842 63.683 0.342 5.06 4 4.6 0.7
52 3 1 2 31.986 63.972 0.344 5.01 8 45.1 125.0
53 3 3 0 32.111 64.222 0.345 4.97 4 80.8 199.6
54 0 4 3 32.227 64.454 0.346 4.93 4 42.3 54.3
55 1 0 4 32.385 64.769 0.348 4.88 4 4.5 0.6
56 2 4 2 32.803 65.606 0.352 4.75 8 47.8 133.5
57 1 1 4 32.92 65.841 0.353 4.71 8 55.5 178.0
58 0 2 4 33.082 66.164 0.354 4.66 4 51.8 76.9
59 3 3 1 33.152 66.303 0.355 4.64 8 6.9 2.7
60 1 5 2 33.288 66.576 0.356 4.6 8 46.2 120.4
61 0 6 0 33.571 67.141 0.359 4.52 2 86.1 103.0
62 3 2 2 33.59 67.18 0.359 4.51 8 9.6 5.1
63 1 4 3 33.665 67.329 0.36 4.49 8 11.7 7.6
64 2 3 3 34.236 68.473 0.365 4.34 8 0.4 0.0
65 2 5 1 34.477 68.954 0.367 4.27 8 12.5 8.3
66 1 2 4 34.502 69.003 0.368 4.27 8 12.6 8.3
67 0 6 1 34.589 69.178 0.368 4.25 4 8.5 1.9
68 0 3 4 35.693 71.387 0.379 3.99 4 10.6 2.8
69 1 6 1 35.981 71.961 0.381 3.92 8 1.5 0.1
70 3 3 2 36.184 72.368 0.383 3.88 8 86.0 353.0
71 2 0 4 36.605 73.211 0.387 3.8 4 80.5 151.3
72 3 4 1 36.781 73.562 0.389 3.76 8 1.7 0.1
73 0 5 3 36.919 73.838 0.39 3.74 4 7.2 1.2
74 3 1 3 37.054 74.108 0.391 3.71 8 85.4 332.3
75 1 3 4 37.067 74.135 0.391 3.71 8 84.6 326.0
76 2 1 4 37.112 74.225 0.392 3.7 8 1.1 0.1
77 4 0 0 37.252 74.505 0.393 3.67 2 116.4 152.9
78 2 5 2 37.461 74.923 0.395 3.64 8 15.7 11.1
79 0 6 2 37.569 75.139 0.396 3.62 4 83.6 155.4
80 2 4 3 37.819 75.639 0.398 3.57 8 82.8 301.5
81 1 5 3 38.276 76.553 0.402 3.5 8 81.3 284.1
82 3 2 3 38.561 77.123 0.405 3.45 8 11.2 5.3
83 2 2 4 38.619 77.238 0.405 3.45 8 33.2 46.6
84 4 1 1 38.728 77.457 0.406 3.43 8 0.8 0.0
85 1 6 2 38.919 77.838 0.408 3.4 8 19.2 15.4
86 2 6 0 39.078 78.156 0.409 3.38 4 112.9 264.4
87 0 4 4 39.224 78.447 0.41 3.36 4 38.5 30.6
88 4 2 0 39.255 78.509 0.411 3.35 4 27.2 15.2
89 3 4 2 39.699 79.397 0.415 3.29 8 1.9 0.1
90 2 6 1 40.041 80.081 0.418 3.25 8 3.5 0.5
91 4 2 1 40.216 80.432 0.419 3.23 8 68.4 185.6
92 3 5 0 40.307 80.613 0.42 3.22 4 21.9 9.5
93 0 1 5 40.451 80.902 0.421 3.2 4 16.0 5.0
94 1 4 4 40.557 81.114 0.422 3.19 8 7.9 2.4
95 3 3 3 41.036 82.072 0.426 3.13 8 13.4 6.9
96 2 3 4 41.093 82.185 0.427 3.13 8 19.1 14.0
97 4 0 2 41.116 82.231 0.427 3.13 4 63.7 78.0
98 0 7 1 41.131 82.263 0.427 3.12 4 2.9 0.2
99 3 5 1 41.262 82.525 0.428 3.11 8 68.5 179.6
100 1 7 0 41.501 83.003 0.43 3.09 4 31.8 19.2
101 4 1 2 41.606 83.213 0.431 3.08 8 18.2 12.5
102 1 1 5 41.776 83.551 0.432 3.06 8 64.2 154.8
103 0 2 5 41.924 83.849 0.434 3.05 4 60.0 67.5
104 2 5 3 42.27 84.54 0.437 3.01 8 7.1 1.9
105 0 6 3 42.375 84.75 0.437 3.0 4 7.7 1.1
106 1 7 1 42.452 84.904 0.438 3.0 8 59.8 131.7
107 4 3 1 42.669 85.338 0.44 2.98 8 9.5 3.3
108 2 6 2 42.899 85.798 0.442 2.96 8 62.1 140.4
109 4 2 2 43.073 86.145 0.443 2.95 8 42.9 66.8
110 1 2 5 43.241 86.483 0.445 2.94 8 7.7 2.1
111 3 0 4 43.285 86.569 0.445 2.93 4 10.0 1.8
112 0 5 4 43.642 87.284 0.448 2.91 4 5.2 0.5
113 1 6 3 43.69 87.381 0.448 2.9 8 0.5 0.0
114 3 1 4 43.772 87.544 0.449 2.9 8 39.5 55.6
115 0 7 2 43.979 87.957 0.451 2.89 4 8.4 1.2
116 3 5 2 44.109 88.217 0.452 2.88 8 42.4 63.6
117 0 3 5 44.363 88.727 0.454 2.86 4 13.0 3.0
118 3 4 3 44.455 88.91 0.455 2.86 8 9.5 3.2
119 2 4 4 44.511 89.022 0.455 2.85 8 38.4 51.7
120 1 5 4 44.955 89.909 0.459 2.83 8 39.7 54.8
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 10.206 20.412 4.34729 194.2 4.2 4.2 5.6
2 0 2 0 10.622 21.243 4.179 81.0 1.7 1.7 5.6
3 1 1 1 12.641 25.282 3.51976 4651.4 100.0 100.0 5.6
4 0 2 1 12.983 25.966 3.42864 2452.3 52.7 52.7 5.6
5 0 0 2 14.886 29.771 2.9985 556.0 12.0 11.9 5.6
6 1 2 1 15.716 31.433 2.84366 95.7 2.1 2.0 5.6
7 0 1 2 15.838 31.676 2.82237 484.3 10.4 10.4 5.6
8 1 0 2 17.346 34.693 2.58354 316.2 6.8 6.7 5.7
9 2 0 0 17.618 35.235 2.545 731.3 15.7 15.6 5.7
10 0 3 1 17.75 35.5 2.52666 124.1 2.7 2.6 5.7
11 1 1 2 18.184 36.368 2.46831 1145.2 24.6 24.4 5.7
12 1 3 0 18.372 36.744 2.44387 1280.3 27.5 27.3 5.7
13 0 2 2 18.432 36.863 2.43625 568.7 12.2 12.1 5.7
14 2 1 1 19.966 39.932 2.25582 105.8 2.3 2.2 5.7
15 2 2 0 20.755 41.51 2.17364 459.3 9.9 9.7 5.7
16 0 4 0 21.632 43.264 2.0895 137.8 3.0 2.9 5.7
17 2 2 1 22.144 44.288 2.04355 1923.8 41.4 40.6 5.7
18 0 4 1 22.978 45.956 1.97316 865.6 18.6 18.3 5.7
19 2 0 2 23.39 46.78 1.94032 743.3 16.0 15.7 5.7
20 1 3 2 23.992 47.985 1.89437 1271.9 27.3 26.8 5.7
21 1 1 3 25.095 50.19 1.81619 1042.2 22.4 21.9 5.7
22 0 2 3 25.287 50.573 1.80331 489.9 10.5 10.3 5.8
23 2 3 1 25.441 50.883 1.79307 83.1 1.8 1.7 5.8
24 2 2 2 25.957 51.913 1.75988 167.6 3.6 3.5 5.8
25 0 4 2 26.7 53.4 1.71432 112.6 2.4 2.4 5.8
26 3 1 0 27.597 55.195 1.66275 93.3 2.0 1.9 5.8
27 2 4 0 28.488 56.976 1.61493 81.9 1.8 1.7 5.8
28 3 1 1 28.733 57.467 1.6023 400.0 8.6 8.3 5.8
29 2 4 1 29.602 59.203 1.55938 381.5 8.2 7.9 5.8
30 1 5 1 30.115 60.23 1.53523 376.8 8.1 7.8 5.8
31 0 0 4 30.916 61.831 1.49925 63.1 1.4 1.3 5.8
32 0 1 4 31.465 62.93 1.4757 59.5 1.3 1.2 5.9
33 2 2 3 31.568 63.136 1.47138 139.6 3.0 2.9 5.9
34 3 1 2 31.986 63.972 1.45414 125.0 2.7 2.6 5.9
35 3 3 0 32.111 64.222 1.4491 199.6 4.3 4.1 5.9
36 0 4 3 32.227 64.454 1.44444 54.3 1.2 1.1 5.9
37 2 4 2 32.803 65.606 1.42183 133.5 2.9 2.7 5.9
38 1 1 4 32.92 65.841 1.41733 178.0 3.8 3.7 5.9
39 0 2 4 33.082 66.164 1.41118 76.9 1.7 1.6 5.9
40 1 5 2 33.288 66.576 1.40345 120.4 2.6 2.5 5.9
41 0 6 0 33.571 67.141 1.393 108.1 2.3 2.2 5.9
42 3 3 2 36.184 72.368 1.30472 353.0 7.6 7.2 5.9
43 2 0 4 36.605 73.211 1.29177 151.3 3.3 3.1 6.0
44 3 1 3 37.054 74.108 1.27833 658.3 14.2 13.3 6.0
45 4 0 0 37.252 74.505 1.2725 152.9 3.3 3.1 6.0
46 0 6 2 37.569 75.139 1.26333 155.4 3.3 3.1 6.0
47 2 4 3 37.819 75.639 1.25621 301.5 6.5 6.1 6.0
48 1 5 3 38.276 76.553 1.24348 284.1 6.1 5.7 6.0
49 2 2 4 38.619 77.238 1.23415 46.6 1.0 0.9 6.0
50 2 6 0 39.078 78.156 1.22193 264.4 5.7 5.3 6.0
51 4 2 1 40.216 80.432 1.19299 185.6 4.0 3.7 6.0
52 4 0 2 41.116 82.231 1.17138 92.0 2.0 1.8 6.1
53 3 5 1 41.262 82.525 1.16796 179.6 3.9 3.6 6.1
54 1 1 5 41.776 83.551 1.1562 154.8 3.3 3.1 6.1
55 0 2 5 41.924 83.849 1.15286 67.5 1.5 1.3 6.1
56 1 7 1 42.452 84.904 1.1412 131.7 2.8 2.6 6.1
57 2 6 2 42.899 85.798 1.13158 140.4 3.0 2.8 6.1
58 4 2 2 43.073 86.145 1.12791 66.8 1.4 1.3 6.1
59 3 1 4 43.772 87.544 1.11346 55.6 1.2 1.1 6.2
60 3 5 2 44.109 88.217 1.10669 63.6 1.4 1.2 6.2
61 2 4 4 44.511 89.022 1.09875 51.7 1.1 1.0 6.2
62 1 5 4 44.955 89.909 1.0902 54.8 1.2 1.1 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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