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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SKIPPENITE
3, syn, f-guanajuatite, g-paraguanajuatite
Bi(2)Se(2)Te
Hexagonal R 3(-)m Z = 3
R3(-)m
14 .5 .1908
Ref.Str.:
Nakajima S. (1963)
* J. Phys. Chem. Solids, 24, 479-485
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.218 alpha = 90.0
b = 4.218 beta = 90.0
c = 29.24 gamma = 120.0
Unit cell volume (cub. angs.) = 450.53
Molar volume ( cub.cm/mol.) = 90.46
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 Se = 1.00
2 0.0 0.0 0.3985 0.0 Bi = 1.00
3 0.0 0.0 0.2115 0.0 Se = 0.5 , Te = 0.5
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 0.3985
3 3 0.0 0.0 0.2115
4 1 0.6667 0.3333 0.3333
5 1 0.3333 0.6667 0.6667
6 2 0.6667 0.3333 0.7318
7 2 0.3333 0.6667 0.0652
8 3 0.6667 0.3333 0.5448
9 3 0.3333 0.6667 0.8782
10 2 0.0 0.0 0.6015
11 3 0.0 0.0 0.7885
12 2 0.3333 0.6667 0.2682
13 2 0.6667 0.3333 0.9348
14 3 0.3333 0.6667 0.4552
15 3 0.6667 0.3333 0.1218
X-ray density (g/cm cub.) = 7.78
MU (1/cm) = 1666.099 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 Se 4.848 12
4.218 1
4.218 1
4.218 1
4.218 1
4.218 1
4.218 1
4.3154 3
4.3154 3
4.3154 3
4.3154 3
4.3154 3
4.3154 3
2 Bi 3.972 6
3.0922 1
3.0922 1
3.0922 1
2.9456 3
2.9456 3
2.9455 3
3 Se ,Te 5.064 12
4.218 3
4.218 3
4.218 3
4.218 3
4.218 3
4.218 3
4.3151 1
4.3152 1
4.3152 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 4.533 9.066 0.051 317.23 2 87.1 2373.5
2 0 0 6 9.094 18.189 0.103 77.12 2 278.3 5884.2
3 1 0 1 12.269 24.539 0.138 41.41 6 200.7 4931.5
4 1 0 -2 12.553 25.107 0.141 39.47 6 13.1 19.9
5 1 0 4 13.635 27.269 0.153 33.15 6 138.0 1865.5
6 0 0 9 13.715 27.43 0.154 32.74 2 93.2 280.1
7 1 0 -5 14.396 28.792 0.161 29.53 6 695.7 42250.7
8 1 0 7 16.268 32.535 0.182 22.71 6 27.1 49.2
9 1 0 -8 17.345 34.69 0.194 19.76 6 156.7 1434.3
10 0 0 12 18.428 36.857 0.205 17.3 2 39.4 26.5
11 1 0 10 19.721 39.441 0.219 14.89 6 605.1 16117.9
12 1 0 -11 21.001 42.001 0.233 12.95 6 295.0 3329.4
13 1 1 0 21.422 42.844 0.237 12.38 6 640.0 14990.1
14 1 1 3 21.943 43.886 0.243 11.73 12 72.5 364.3
15 0 0 15 23.275 46.551 0.256 10.27 2 521.0 2746.8
16 1 1 6 23.451 46.903 0.258 10.1 12 233.3 3247.3
17 1 0 13 23.714 47.429 0.261 9.84 6 224.6 1468.0
18 2 0 -1 24.996 49.992 0.274 8.73 6 174.3 784.4
19 1 0 -14 25.14 50.28 0.276 8.62 6 69.2 121.9
20 2 0 2 25.152 50.303 0.276 8.61 6 13.7 4.8
21 2 0 -4 25.766 51.533 0.282 8.15 6 123.7 368.8
22 1 1 9 25.813 51.627 0.283 8.12 12 87.1 364.4
23 2 0 5 26.221 52.441 0.287 7.83 6 587.0 7976.8
24 2 0 -7 27.406 54.812 0.299 7.08 6 20.9 9.1
25 1 0 16 28.119 56.237 0.306 6.68 6 307.0 1861.2
26 2 0 8 28.129 56.258 0.306 6.68 6 135.7 363.4
27 0 0 18 28.306 56.612 0.308 6.58 2 286.8 533.3
28 1 1 12 28.884 57.768 0.314 6.29 12 32.4 39.1
29 1 0 -17 29.67 59.339 0.321 5.92 6 22.9 9.2
30 2 0 -10 29.818 59.637 0.323 5.85 6 527.2 4809.3
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 0 0 3 4.533 9.066 9.74667 2373.5 5.6 5.7 5.6
2 0 0 6 9.094 18.189 4.87333 5884.2 13.9 14.0 5.6
3 1 0 1 12.269 24.539 3.62472 4931.5 11.7 11.7 5.6
4 1 0 4 13.635 27.269 3.26762 1865.5 4.4 4.4 5.6
5 1 0 5 14.396 28.792 3.09815 42250.7 100.0 100.0 5.6
6 1 0 8 17.345 34.69 2.58373 1434.3 3.4 3.4 5.7
7 1 0 10 19.721 39.441 2.28275 16117.9 38.1 37.8 5.7
8 1 0 11 21.001 42.001 2.14934 3329.4 7.9 7.8 5.7
9 1 1 0 21.422 42.844 2.109 14990.1 35.5 35.0 5.7
10 0 0 15 23.275 46.551 1.94933 2746.8 6.5 6.4 5.7
11 1 1 6 23.451 46.903 1.93553 3247.3 7.7 7.6 5.7
12 1 0 13 23.714 47.429 1.91527 1468.0 3.5 3.4 5.7
13 2 0 1 24.996 49.992 1.82289 784.4 1.9 1.8 5.7
14 2 0 5 26.221 52.441 1.7434 7976.8 18.9 18.4 5.8
15 1 0 16 28.119 56.237 1.63438 2224.7 5.3 5.1 5.8
16 0 0 18 28.306 56.612 1.62444 533.3 1.3 1.2 5.8
17 2 0 10 29.818 59.637 1.54907 4809.3 11.4 11.0 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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