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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SKIPPENITE
1, f-guanajuatite, g-paraguanajuatite
Bi(2)Se(2)Te
Hexagonal R 3(-)m Z = 3
R3(-)m
29 .3 .1900
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystall Structures, 2, 29
Ref.Composition & Lattice:
Johan Z., Picot P., Ruhlmann F. (1987)
* Can. Mineral., 25, 625
Reserv:
The coordinates of atoms are considered equel to those
of tetradymite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.183 alpha = 90.0
b = 4.183 beta = 90.0
c = 29.12 gamma = 120.0
Unit cell volume (cub. angs.) = 441.26
Molar volume ( cub.cm/mol.) = 88.6
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 0.0 Te = 1.00
2 0.0 0.0 0.392 0.0 Bi = 1.00
3 0.0 0.0 0.788 0.0 Se = 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 0.0 0.392
3 3 0.0 0.0 0.788
4 1 0.6667 0.3333 0.3333
5 1 0.3333 0.6667 0.6667
6 2 0.6667 0.3333 0.7253
7 2 0.3333 0.6667 0.0587
8 3 0.6667 0.3333 0.1213
9 3 0.3333 0.6667 0.4547
10 2 0.0 0.0 0.608
11 3 0.0 0.0 0.212
12 2 0.3333 0.6667 0.2747
13 2 0.6667 0.3333 0.9413
14 3 0.3333 0.6667 0.8787
15 3 0.6667 0.3333 0.5453
X-ray density (g/cm cub.) = 7.94
MU (1/cm) = 1701.077 Mass attenuation coefficient (cm**2/g) = 214.26
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Te 5.064 12
4.183 1
4.183 1
4.183 1
4.183 1
4.183 1
4.183 1
4.2796 3
4.2797 3
4.2797 3
4.2797 3
4.2797 3
4.2796 3
2 Bi 3.972 6
2.9583 1
2.9583 1
2.9583 1
3.0268 3
3.0269 3
3.0269 3
3 Se 4.848 12
4.183 3
4.183 3
4.183 3
4.183 3
4.183 3
4.183 3
4.2799 1
4.2799 1
4.2799 1
3.5782 3
3.5782 3
3.5782 3
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 0 3 4.552 9.103 0.052 314.61 2 230.9 17225.4
2 0 0 6 9.132 18.264 0.103 76.47 2 146.1 1676.2
3 1 0 1 12.373 24.746 0.139 40.69 6 153.0 2936.0
4 1 0 -2 12.657 25.314 0.142 38.79 6 71.7 614.1
5 1 0 4 13.739 27.478 0.154 32.61 6 148.2 2208.7
6 0 0 9 13.772 27.545 0.155 32.45 2 135.3 610.2
7 1 0 -5 14.502 29.004 0.163 29.07 6 684.3 41945.6
8 1 0 7 16.377 32.754 0.183 22.38 6 48.3 160.7
9 1 0 -8 17.457 34.914 0.195 19.48 6 331.9 6612.5
10 0 0 12 18.507 37.014 0.206 17.14 2 137.6 333.3
11 1 0 10 19.839 39.679 0.22 14.7 6 566.2 14516.2
12 1 0 -11 21.124 42.248 0.234 12.78 6 98.2 379.9
13 1 1 0 21.61 43.22 0.239 12.14 6 638.3 15240.5
14 1 1 3 22.132 44.264 0.245 11.51 12 186.7 2472.7
15 0 0 15 23.377 46.754 0.258 10.17 2 441.2 2032.9
16 1 1 6 23.643 47.286 0.26 9.91 12 124.0 938.7
17 1 0 13 23.848 47.695 0.262 9.72 6 417.7 5225.4
18 2 0 -1 25.22 50.439 0.277 8.56 6 134.0 473.9
19 1 0 -14 25.279 50.558 0.277 8.51 6 108.5 308.7
20 2 0 2 25.375 50.75 0.278 8.44 6 62.6 102.0
21 2 0 -4 25.991 51.982 0.284 7.99 6 132.5 432.1
22 1 1 9 26.011 52.021 0.285 7.98 12 123.0 743.2
23 2 0 5 26.446 52.892 0.289 7.68 6 576.4 7862.2
24 2 0 -7 27.634 55.269 0.301 6.95 6 39.8 33.9
25 1 0 16 28.271 56.542 0.307 6.6 6 44.8 40.8
26 2 0 8 28.36 56.72 0.308 6.55 6 286.9 1662.6
27 0 0 18 28.433 56.866 0.309 6.51 2 481.2 1549.2
28 1 1 12 29.091 58.183 0.316 6.19 12 118.7 537.3
29 1 0 -17 29.829 59.659 0.323 5.85 6 172.9 538.7
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 0 3 4.552 9.103 9.70667 17225.4 41.1 41.6 5.6
2 0 0 6 9.132 18.264 4.85333 1676.2 4.0 4.0 5.6
3 1 0 1 12.373 24.746 3.59487 2936.0 7.0 7.0 5.6
4 1 0 2 12.657 25.314 3.51541 614.1 1.5 1.5 5.6
5 1 0 4 13.739 27.478 3.24324 2208.7 5.3 5.3 5.6
6 0 0 9 13.772 27.545 3.23556 610.2 1.5 1.5 5.6
7 1 0 5 14.502 29.004 3.07607 41945.6 100.0 100.0 5.6
8 1 0 8 17.457 34.914 2.56769 6612.5 15.8 15.7 5.7
9 1 0 10 19.839 39.679 2.26963 14516.2 34.6 34.3 5.7
10 1 1 0 21.61 43.22 2.0915 15240.5 36.3 35.9 5.7
11 1 1 3 22.132 44.264 2.04458 2472.7 5.9 5.8 5.7
12 0 0 15 23.377 46.754 1.94133 2032.9 4.8 4.8 5.7
13 1 1 6 23.643 47.286 1.92074 938.7 2.2 2.2 5.7
14 1 0 13 23.848 47.695 1.90519 5225.4 12.5 12.2 5.7
15 2 0 1 25.22 50.439 1.8078 473.9 1.1 1.1 5.8
16 1 1 9 26.011 52.021 1.75648 1175.3 2.8 2.7 5.8
17 2 0 5 26.446 52.892 1.72958 7862.2 18.7 18.3 5.8
18 2 0 8 28.36 56.72 1.62162 1662.6 4.0 3.8 5.8
19 0 0 18 28.433 56.866 1.61778 1549.2 3.7 3.6 5.8
20 1 1 12 29.091 58.183 1.58427 537.3 1.3 1.2 5.8
21 1 0 17 29.829 59.659 1.54855 538.7 1.3 1.2 5.8
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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