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
1, 2H, t-molybdenite, f-molybdenite, g-molybdenite
MoS(2)
Hexagonal P 6(3)/mmc Z = 2
P6(3)/mmc
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 = 12.3 gamma = 120.0
Unit cell volume (cub. angs.) = 105.7
Molar volume ( cub.cm/mol.) = 31.83
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.25 0.0 Mo = 1.00
2 0.3333 0.6667 0.8785 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.25
2 2 0.3333 0.6667 0.8785
3 1 0.6667 0.3333 0.75
4 2 0.6667 0.3333 0.3785
5 2 0.3333 0.6667 0.6215
6 2 0.6667 0.3333 0.1215
X-ray density (g/cm cub.) = 5.03
MU (1/cm) = 667.652 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
2.4095 2
2.4095 2
2.4095 2
2.4095 2
2.4095 2
2.4095 2
2 S 4.368 10
3.15 2
3.15 2
3.15 2
3.15 2
3.15 2
3.15 2
3.1611 2
3.4987 2
3.4987 2
3.4987 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 2 7.195 14.39 0.081 124.54 2 76.4 13004.6
2 0 0 4 14.507 29.014 0.163 29.05 2 20.1 210.5
3 1 0 0 16.401 32.803 0.183 22.31 6 57.7 3992.8
4 1 0 1 16.812 33.623 0.188 21.15 12 30.1 2052.7
5 1 0 2 17.993 35.985 0.201 18.23 12 32.0 2003.0
6 1 0 3 19.825 39.651 0.22 14.72 12 83.9 11132.1
7 0 0 6 22.07 44.141 0.244 11.58 2 67.1 933.9
8 1 0 4 22.177 44.353 0.245 11.45 12 10.1 125.4
9 1 0 5 24.938 49.875 0.274 8.78 12 72.3 4923.7
10 1 0 6 28.035 56.071 0.305 6.73 12 30.5 672.4
11 1 1 0 29.279 58.559 0.317 6.1 6 91.6 2748.6
12 0 0 8 30.066 60.132 0.325 5.75 2 90.0 833.2
13 1 1 2 30.321 60.643 0.328 5.64 12 52.7 1679.3
14 1 0 7 31.429 62.858 0.338 5.21 12 21.5 257.5
15 1 1 4 33.332 66.664 0.357 4.59 12 17.5 151.4
16 2 0 0 34.383 68.766 0.367 4.3 6 42.7 421.2
17 2 0 1 34.624 69.248 0.369 4.24 12 23.9 258.9
18 1 0 8 35.106 70.211 0.373 4.12 12 42.1 783.1
19 2 0 2 35.341 70.683 0.375 4.06 12 24.6 263.6
20 2 0 3 36.524 73.048 0.386 3.81 12 64.9 1725.4
21 1 1 6 38.079 76.157 0.4 3.53 12 53.2 1075.3
22 2 0 4 38.155 76.31 0.401 3.52 12 8.1 24.8
23 0 0 10 38.774 77.547 0.407 3.42 2 41.4 105.1
24 1 0 9 39.079 78.158 0.409 3.38 12 26.3 250.5
25 2 0 5 40.22 80.44 0.419 3.23 12 58.7 1196.0
26 2 0 6 42.711 85.423 0.44 2.98 12 25.3 204.6
27 1 0 10 43.39 86.779 0.446 2.93 12 19.7 121.4
28 1 1 8 44.437 88.875 0.454 2.86 12 76.1 1779.3
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 2 7.195 14.39 6.15 13004.6 100.0 100.0 5.6
2 0 0 4 14.507 29.014 3.075 210.5 1.6 1.6 5.6
3 1 0 0 16.401 32.803 2.72798 3992.8 30.7 30.3 5.6
4 1 0 1 16.812 33.623 2.66326 2052.7 15.8 15.6 5.7
5 1 0 2 17.993 35.985 2.49366 2003.0 15.4 15.2 5.7
6 1 0 3 19.825 39.651 2.27118 11132.1 85.6 83.9 5.7
7 0 0 6 22.07 44.141 2.05 933.9 7.2 7.0 5.7
8 1 0 5 24.938 49.875 1.8269 4923.7 37.9 36.7 5.7
9 1 0 6 28.035 56.071 1.63884 672.4 5.2 5.0 5.8
10 1 1 0 29.279 58.559 1.575 2748.6 21.1 20.3 5.8
11 0 0 8 30.066 60.132 1.5375 833.2 6.4 6.1 5.8
12 1 1 2 30.321 60.643 1.52576 1679.3 12.9 12.3 5.8
13 1 0 7 31.429 62.858 1.47722 257.5 2.0 1.9 5.9
14 1 1 4 33.332 66.664 1.40182 151.4 1.2 1.1 5.9
15 2 0 0 34.383 68.766 1.36399 421.2 3.2 3.1 5.9
16 2 0 1 34.624 69.248 1.35568 258.9 2.0 1.9 5.9
17 1 0 8 35.106 70.211 1.33942 783.1 6.0 5.7 5.9
18 2 0 2 35.341 70.683 1.33163 263.6 2.0 1.9 5.9
19 2 0 3 36.524 73.048 1.29425 1725.4 13.3 12.4 6.0
20 1 1 6 38.079 76.157 1.24895 1075.3 8.3 7.7 6.0
21 1 0 9 39.079 78.158 1.2219 250.5 1.9 1.8 6.0
22 2 0 5 40.22 80.44 1.19289 1196.0 9.2 8.5 6.0
23 2 0 6 42.711 85.423 1.13559 204.6 1.6 1.4 6.1
24 1 1 8 44.437 88.875 1.1002 1779.3 13.7 12.3 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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