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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RHODOSTANNITE
1, syn, f-stannite, sf-rhodostannite
Cu(2)FeSn(3)S(8)
Tetragonal I 4(1)/a Z = 2
R =0.038 NR =623
7 .7 .1993
Ref.Str.:
Jumas J.C., Philipot E., Maurin M. (1979)
* Acta Cryst., B35, 2195-2197
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.305 alpha = 90.0
b = 7.305 beta = 90.0
c = 10.33 gamma = 90.0
Unit cell volume (cub. angs.) = 551.24
Molar volume ( cub.cm/mol.) = 166.02
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 1.84 Cu = 1.00
2 0.0 0.25 0.625 0.94 Fe = 0.25, Sn = 0.75
3 0.2593 0.0001 0.1296 0.99 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.0 0.25 0.625
3 3 0.2593 0.0001 0.1296
4 1 0.5 0.0 0.75
5 1 0.5 0.5 0.5
6 1 0.0 0.5 0.25
7 2 0.25 0.0 0.375
8 2 0.5 0.25 0.125
9 2 0.25 0.5 0.875
10 3 0.4999 0.2593 0.8796
11 3 0.2407 0.4999 0.6296
12 3 0.0001 0.2407 0.3796
13 2 0.0 0.75 0.625
14 2 0.75 0.0 0.375
15 3 0.0 0.7407 0.8704
16 3 0.7407 0.0 0.1296
17 3 0.0 0.2593 0.8704
18 2 0.5 0.75 0.125
19 2 0.75 0.5 0.875
20 3 0.2593 0.5001 0.1204
21 3 0.5001 0.7407 0.8796
22 3 0.7407 0.4999 0.1204
23 3 0.4999 0.7593 0.3704
24 3 0.7593 0.5001 0.6296
25 3 0.5001 0.2407 0.3704
26 3 0.2407 0.0 0.6204
27 3 0.0 0.7593 0.3796
28 3 0.7593 0.0001 0.6204
X-ray density (g/cm cub.) = 4.79
MU (1/cm) = 1090.213 Mass attenuation coefficient (cm**2/g) = 227.552
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.36 4
2.3195 3
2.3195 3
2.3195 3
2.3195 3
2 Fe ,Sn 3.408 6
2.535 3
2.5359 3
2.5359 3
2.5361 3
2.5356 3
2.535 3
3 S 4.368 12
3.6529 3
3.6529 3
3.7879 3
3.5166 3
3.7884 3
3.7871 3
3.6537 3
3.6537 3
3.6543 3
3.5172 3
3.5172 3
3.654 3
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 1 8.625 17.25 0.084 85.99 8 97.1 2133.7
2 2 0 0 14.175 28.351 0.137 30.52 4 104.2 436.4
3 1 1 2 14.176 28.352 0.137 30.52 8 104.2 872.7
4 1 2 1 16.688 33.376 0.161 21.49 8 213.7 2584.1
5 2 1 1 16.688 33.376 0.161 21.49 8 213.9 2587.9
6 1 0 3 16.689 33.378 0.161 21.49 8 213.9 2588.3
7 2 0 2 17.454 34.907 0.168 19.49 8 101.7 530.7
8 2 2 0 20.263 40.526 0.194 14.02 4 352.4 2292.2
9 0 0 4 20.264 40.529 0.194 14.02 2 352.4 1146.0
10 3 0 1 22.173 44.346 0.211 11.46 8 55.6 93.2
11 1 2 3 22.174 44.347 0.211 11.46 8 55.6 93.2
12 2 1 3 22.174 44.347 0.211 11.46 8 55.7 93.7
13 2 2 2 22.781 45.562 0.216 10.78 8 0.0 0.0
14 1 1 4 22.782 45.564 0.216 10.78 8 0.0 0.0
15 1 3 2 25.098 50.196 0.237 8.65 8 87.8 175.5
16 3 1 2 25.098 50.196 0.237 8.65 8 87.8 175.4
17 2 0 4 25.099 50.198 0.237 8.65 8 87.8 175.4
18 2 3 1 26.737 53.474 0.251 7.49 8 198.7 779.0
19 3 2 1 26.737 53.474 0.251 7.49 8 198.9 780.1
20 3 0 3 26.737 53.475 0.251 7.49 8 164.3 532.5
21 1 0 5 26.739 53.478 0.252 7.49 8 198.7 778.6
22 4 0 0 29.326 58.652 0.274 6.08 4 456.0 1663.2
23 2 2 4 29.327 58.655 0.274 6.07 8 456.0 3326.2
24 1 4 1 30.812 61.624 0.286 5.44 8 63.9 58.5
25 4 1 1 30.812 61.624 0.286 5.44 8 63.7 58.1
26 2 3 3 30.813 61.626 0.286 5.44 8 63.8 58.3
27 3 2 3 30.813 61.626 0.286 5.44 8 63.9 58.5
28 1 2 5 30.814 61.628 0.286 5.44 8 63.6 58.0
29 2 1 5 30.814 61.628 0.286 5.44 8 63.8 58.2
30 4 0 2 31.298 62.597 0.29 5.26 8 1.8 0.0
31 1 3 4 31.299 62.599 0.29 5.25 8 1.8 0.0
32 3 1 4 31.299 62.599 0.29 5.25 8 1.8 0.0
33 2 4 0 33.202 66.404 0.306 4.62 4 75.4 34.6
34 4 2 0 33.202 66.404 0.306 4.62 4 75.3 34.5
35 3 3 2 33.202 66.404 0.306 4.62 8 75.4 69.2
36 1 1 6 33.205 66.409 0.306 4.62 8 75.4 69.1
37 1 4 3 34.594 69.189 0.317 4.24 8 158.6 280.9
38 4 1 3 34.594 69.189 0.317 4.24 8 158.4 280.2
39 3 0 5 34.596 69.191 0.317 4.24 8 158.3 280.0
40 2 4 2 35.052 70.104 0.321 4.13 8 89.0 86.2
41 4 2 2 35.052 70.104 0.321 4.13 8 89.0 86.2
42 2 0 6 35.054 70.109 0.321 4.13 8 89.0 86.1
43 4 0 4 36.861 73.721 0.335 3.75 8 254.7 639.7
44 3 4 1 38.193 76.387 0.346 3.51 8 42.7 16.8
45 4 3 1 38.193 76.387 0.346 3.51 8 42.9 17.0
46 5 0 1 38.193 76.387 0.346 3.51 8 70.5 46.0
47 2 3 5 38.195 76.39 0.346 3.51 8 70.4 45.8
48 3 2 5 38.195 76.39 0.346 3.51 8 70.5 46.0
49 1 0 7 38.197 76.394 0.346 3.51 8 42.9 17.0
50 3 3 4 38.636 77.271 0.349 3.44 8 0.0 0.0
51 2 2 6 38.637 77.274 0.349 3.44 8 0.0 0.0
52 1 5 2 40.385 80.77 0.362 3.21 8 68.1 39.2
53 5 1 2 40.385 80.77 0.362 3.21 8 68.1 39.2
54 2 4 4 40.386 80.772 0.362 3.21 8 68.1 39.1
55 4 2 4 40.386 80.772 0.362 3.21 8 68.1 39.2
56 1 3 6 40.387 80.775 0.362 3.21 8 68.1 39.1
57 3 1 6 40.387 80.775 0.362 3.21 8 68.1 39.2
58 2 5 1 41.686 83.372 0.372 3.07 8 126.7 129.7
59 5 2 1 41.686 83.372 0.372 3.07 8 126.7 129.6
60 3 4 3 41.686 83.373 0.372 3.07 8 126.6 129.5
61 4 3 3 41.686 83.373 0.372 3.07 8 126.8 129.9
62 5 0 3 41.686 83.373 0.372 3.07 8 152.7 188.4
63 1 4 5 41.688 83.375 0.372 3.07 8 152.7 188.4
64 4 1 5 41.688 83.375 0.372 3.07 8 152.5 187.9
65 1 2 7 41.689 83.379 0.372 3.07 8 126.8 129.8
66 2 1 7 41.689 83.379 0.372 3.07 8 126.9 130.0
67 4 4 0 43.84 87.681 0.387 2.89 4 353.7 476.6
68 0 0 8 43.845 87.69 0.387 2.89 2 353.7 238.3
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 8.625 17.25 5.96435 2133.7 27.5 27.8 5.6
2 1 1 2 14.176 28.352 3.65235 1309.1 16.9 16.9 5.6
3 1 0 3 16.689 33.378 3.11466 7760.3 100.0 100.0 5.7
4 2 0 2 17.454 34.907 2.98217 530.7 6.8 6.8 5.7
5 2 2 0 20.263 40.526 2.58271 3438.2 44.3 44.0 5.7
6 2 1 3 22.174 44.347 2.36996 280.2 3.6 3.6 5.7
7 1 3 2 25.098 50.196 2.10874 526.3 6.8 6.7 5.7
8 3 2 1 26.737 53.474 1.98816 2870.2 37.0 36.2 5.8
9 2 2 4 29.327 58.655 1.82618 4989.4 64.3 62.5 5.8
10 1 4 1 30.812 61.624 1.74622 349.7 4.5 4.4 5.8
11 1 1 6 33.205 66.409 1.63333 207.4 2.7 2.6 5.9
12 1 4 3 34.594 69.189 1.57541 841.1 10.8 10.4 5.9
13 4 2 2 35.052 70.104 1.55742 258.4 3.3 3.2 5.9
14 4 0 4 36.861 73.721 1.49109 639.7 8.2 7.8 6.0
15 1 0 7 38.197 76.394 1.44649 188.6 2.4 2.3 6.0
16 3 1 6 40.387 80.775 1.38044 235.0 3.0 2.8 6.1
17 2 1 7 41.689 83.379 1.34487 1343.2 17.3 16.1 6.1
18 4 4 0 43.84 87.681 1.29135 715.0 9.2 8.5 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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