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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MOLYBDENITE
2, 3R, f-molybdenite
MoS(2)
Hexagonal R 3m Z = 3
R3m
12 .7 .1990
Ref.Str.:
F.E.Wickman, D.K.Smith (1970)
* Amer. Mineral., 55, 1843-1868
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.15 alpha = 90.0
b = 3.15 beta = 90.0
c = 18.33 gamma = 120.0
Unit cell volume (cub. angs.) = 157.51
Molar volume ( cub.cm/mol.) = 31.63
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 Mo = 1.00
2 0.0 0.0 0.7523 0.0 S = 1.00
3 0.0 0.0 0.5811 0.0 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 0.0 0.7523
3 3 0.0 0.0 0.5811
4 1 0.6667 0.3333 0.3333
5 1 0.3333 0.6667 0.6667
6 2 0.6667 0.3333 0.0856
7 2 0.3333 0.6667 0.419
8 3 0.6667 0.3333 0.9144
9 3 0.3333 0.6667 0.2478
X-ray density (g/cm cub.) = 5.06
MU (1/cm) = 672.023 Mass attenuation coefficient (cm**2/g) = 132.796
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mo 3.0 6
2.4023 2
2.4023 2
2.4023 2
2.4016 3
2.4016 3
2.4016 3
2 S 4.368 10
3.15 2
3.15 2
3.15 2
3.15 2
3.15 2
3.15 2
3.1381 3
3.4841 3
3.4842 3
3.4842 3
3 S 4.368 10
3.1381 2
3.15 3
3.15 3
3.15 3
3.15 3
3.15 3
3.15 3
3.4843 2
3.4843 2
3.4843 2
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 7.242 14.485 0.082 122.88 2 114.6 13009.2
2 0 0 6 14.604 29.208 0.164 28.64 2 30.2 210.2
3 1 0 1 16.587 33.174 0.185 21.77 6 88.4 4115.7
4 1 0 -2 17.134 34.268 0.191 20.29 6 88.6 3849.6
5 1 0 4 19.184 38.369 0.213 15.83 6 119.5 5469.3
6 1 0 -5 20.607 41.215 0.228 13.5 6 133.5 5824.5
7 0 0 9 22.223 44.445 0.245 11.4 2 100.2 922.6
8 1 0 7 24.063 48.127 0.265 9.52 6 121.4 3391.8
9 1 0 -8 26.042 52.084 0.285 7.95 6 100.3 1936.1
10 1 1 0 29.279 58.559 0.317 6.1 6 137.4 2784.7
11 0 0 12 30.283 60.566 0.327 5.65 2 134.6 826.1
12 1 1 3 30.335 60.67 0.328 5.63 12 79.0 1701.9
13 1 0 10 30.416 60.833 0.329 5.6 6 70.8 679.0
14 1 0 -11 32.797 65.595 0.352 4.75 6 68.6 539.9
15 1 1 6 33.383 66.766 0.357 4.57 12 26.3 152.5
16 2 0 -1 34.492 68.983 0.368 4.27 6 66.7 459.9
17 2 0 2 34.816 69.632 0.371 4.19 6 67.7 463.9
18 2 0 -4 36.101 72.202 0.382 3.9 6 92.1 799.9
19 2 0 5 37.053 74.105 0.391 3.71 6 104.2 974.1
20 1 0 13 37.949 75.897 0.399 3.55 6 63.8 349.3
21 1 1 9 38.188 76.376 0.401 3.51 12 79.6 1076.2
22 0 0 15 39.075 78.151 0.409 3.38 2 62.2 105.4
23 2 0 -7 39.55 79.099 0.413 3.31 6 97.9 768.5
24 1 0 -14 40.736 81.472 0.424 3.17 6 64.9 322.2
25 2 0 8 41.088 82.176 0.427 3.13 6 82.1 510.3
26 1 1 12 44.626 89.253 0.456 2.85 12 114.0 1791.1
27 2 0 -10 44.743 89.485 0.457 2.84 6 59.4 242.8
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 0 0 3 7.242 14.485 6.11 13009.2 100.0 100.0 5.6
2 0 0 6 14.604 29.208 3.055 210.2 1.6 1.6 5.6
3 1 0 1 16.587 33.174 2.69826 4115.7 31.6 31.2 5.6
4 1 0 2 17.134 34.268 2.61461 3849.6 29.6 29.2 5.7
5 1 0 4 19.184 38.369 2.34407 5469.3 42.0 41.3 5.7
6 1 0 5 20.607 41.215 2.18854 5824.5 44.8 43.8 5.7
7 0 0 9 22.223 44.445 2.03667 922.6 7.1 6.9 5.7
8 1 0 7 24.063 48.127 1.8891 3391.8 26.1 25.3 5.7
9 1 0 8 26.042 52.084 1.7545 1936.1 14.9 14.4 5.8
10 1 1 0 29.279 58.559 1.575 2784.7 21.4 20.5 5.8
11 0 0 12 30.283 60.566 1.5275 826.1 6.4 6.1 5.8
12 1 1 3 30.335 60.67 1.52514 1701.9 13.1 12.5 5.8
13 1 0 10 30.416 60.833 1.52145 679.0 5.2 5.0 5.8
14 1 0 11 32.797 65.595 1.42205 539.9 4.2 3.9 5.9
15 1 1 6 33.383 66.766 1.39991 152.5 1.2 1.1 5.9
16 2 0 1 34.492 68.983 1.36023 459.9 3.5 3.3 5.9
17 2 0 2 34.816 69.632 1.34913 463.9 3.6 3.4 5.9
18 2 0 4 36.101 72.202 1.30731 799.9 6.1 5.8 5.9
19 2 0 5 37.053 74.105 1.27837 974.1 7.5 7.0 6.0
20 1 0 13 37.949 75.897 1.25258 349.3 2.7 2.5 6.0
21 1 1 9 38.188 76.376 1.24592 1076.2 8.3 7.7 6.0
22 2 0 7 39.55 79.099 1.20971 768.5 5.9 5.5 6.0
23 1 0 14 40.736 81.472 1.18038 322.2 2.5 2.3 6.1
24 2 0 8 41.088 82.176 1.17203 510.3 3.9 3.6 6.1
25 1 1 12 44.626 89.253 1.09651 1791.1 13.8 12.4 6.2
26 2 0 10 44.743 89.485 1.09427 242.8 1.9 1.7 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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