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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MOLYBDENITE
3, 2H, t-molybdenite, analogue
MoTe(2)
Hexagonal P 6(3)/mmc Z = 2
P6(3)/mmc
11 .12 .15
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 280-281
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.5182 alpha = 90.0
b = 3.5182 beta = 90.0
c = 13.9736 gamma = 120.0
Unit cell volume (cub. angs.) = 149.79
Molar volume ( cub.cm/mol.) = 45.11
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 0.621 0.0 Te = 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 0.621
3 1 0.6667 0.3333 0.75
4 2 0.6667 0.3333 0.121
5 2 0.3333 0.6667 0.879
6 2 0.6667 0.3333 0.379
X-ray density (g/cm cub.) = 7.78
MU (1/cm) = 1939.587 Mass attenuation coefficient (cm**2/g) = 249.213
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mo 3.348 6
2.7156 2
2.716 2
2.7156 2
2.7156 2
2.716 2
2.7156 2
2 Te 5.064 16
3.5182 2
3.5182 2
3.5182 2
3.5182 2
3.5182 2
3.5182 2
5.0374 2
5.0374 2
5.0374 2
3.6052 2
5.0374 2
5.0374 2
5.0374 2
3.9447 2
3.945 2
3.9447 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 6.33 12.659 0.072 161.58 2 70.0 7058.5
2 0 0 4 12.738 25.476 0.143 38.27 2 106.7 3884.5
3 1 0 0 14.644 29.288 0.164 28.47 6 122.0 11337.9
4 1 0 1 14.996 29.992 0.168 27.06 12 43.3 2708.1
5 1 0 2 16.01 32.02 0.179 23.51 12 29.8 1118.9
6 1 0 3 17.584 35.167 0.196 19.18 12 166.6 28479.6
7 0 0 6 19.314 38.628 0.215 15.6 2 88.8 1096.3
8 1 0 4 19.6 39.201 0.218 15.1 12 47.9 1852.8
9 1 0 5 21.963 43.926 0.243 11.71 12 135.8 11551.4
10 1 0 6 24.601 49.202 0.27 9.06 12 40.8 805.4
11 1 1 0 25.969 51.938 0.284 8.01 6 204.1 8920.2
12 0 0 8 26.167 52.334 0.286 7.87 2 200.6 2822.1
13 1 1 2 26.843 53.686 0.293 7.42 12 49.9 988.4
14 1 0 7 27.472 54.943 0.299 7.04 12 52.6 1042.5
15 1 1 4 29.358 58.716 0.318 6.06 12 83.7 2269.0
16 2 0 0 30.373 60.746 0.328 5.62 6 95.9 1381.3
17 1 0 8 30.552 61.104 0.33 5.54 12 94.2 2629.7
18 2 0 1 30.572 61.144 0.33 5.54 12 35.0 362.7
19 2 0 2 31.165 62.33 0.336 5.3 12 23.4 155.3
20 2 0 3 32.139 64.279 0.345 4.96 12 133.9 4755.1
21 1 1 6 33.282 66.563 0.356 4.6 12 71.9 1271.7
22 0 0 10 33.452 66.904 0.358 4.55 2 19.1 14.8
23 2 0 4 33.478 66.955 0.358 4.54 12 39.7 382.9
24 1 0 9 33.836 67.672 0.361 4.44 12 15.6 57.7
25 2 0 5 35.16 70.321 0.374 4.11 12 112.4 2775.3
26 2 0 6 37.171 74.341 0.392 3.69 12 34.2 230.8
27 1 0 10 37.333 74.666 0.394 3.66 12 9.1 16.1
28 1 1 8 38.423 76.846 0.403 3.48 12 170.1 5379.1
29 2 0 7 39.497 78.995 0.413 3.32 12 45.1 361.8
30 1 0 11 41.068 82.136 0.426 3.13 12 131.7 2904.9
31 0 0 12 41.413 82.827 0.429 3.09 2 67.0 123.9
32 2 1 0 41.98 83.961 0.434 3.04 12 82.7 1113.2
33 2 0 8 42.138 84.276 0.436 3.03 12 81.5 1074.7
34 2 1 1 42.155 84.311 0.436 3.02 24 30.3 296.1
35 2 1 2 42.68 85.36 0.44 2.98 24 20.3 130.9
36 2 1 3 43.552 87.105 0.447 2.91 24 116.5 4230.3
37 1 1 10 44.748 89.497 0.457 2.84 12 16.9 43.3
38 2 1 4 44.772 89.543 0.457 2.84 24 34.5 361.2
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 6.33 12.659 6.9868 7058.5 24.8 25.2 5.6
2 0 0 4 12.738 25.476 3.4934 3884.5 13.6 13.8 5.6
3 1 0 0 14.644 29.288 3.04685 11337.9 39.8 40.0 5.6
4 1 0 1 14.996 29.992 2.97691 2708.1 9.5 9.6 5.6
5 1 0 2 16.01 32.02 2.79284 1118.9 3.9 3.9 5.6
6 1 0 3 17.584 35.167 2.54979 28479.6 100.0 100.0 5.7
7 0 0 6 19.314 38.628 2.32893 1096.3 3.8 3.8 5.7
8 1 0 4 19.6 39.201 2.2962 1852.8 6.5 6.5 5.7
9 1 0 5 21.963 43.926 2.05954 11551.4 40.6 40.2 5.7
10 1 0 6 24.601 49.202 1.8503 805.4 2.8 2.8 5.7
11 1 1 0 25.969 51.938 1.7591 8920.2 31.3 30.8 5.8
12 0 0 8 26.167 52.334 1.7467 2822.1 9.9 9.7 5.8
13 1 1 2 26.843 53.686 1.70586 988.4 3.5 3.4 5.8
14 1 0 7 27.472 54.943 1.66976 1042.5 3.7 3.6 5.8
15 1 1 4 29.358 58.716 1.57115 2269.0 8.0 7.8 5.8
16 2 0 0 30.373 60.746 1.52343 1381.3 4.9 4.7 5.8
17 1 0 8 30.552 61.104 1.51535 2992.3 10.5 10.2 5.8
18 2 0 3 32.139 64.279 1.44795 4755.1 16.7 16.1 5.9
19 1 1 6 33.282 66.563 1.40368 1271.7 4.5 4.3 5.9
20 2 0 4 33.478 66.955 1.39642 397.7 1.4 1.3 5.9
21 2 0 5 35.16 70.321 1.3376 2775.3 9.7 9.3 5.9
22 1 1 8 38.423 76.846 1.23946 5379.1 18.9 17.8 6.0
23 2 0 7 39.497 78.995 1.21105 361.8 1.3 1.2 6.0
24 1 0 11 41.068 82.136 1.1725 2904.9 10.2 9.5 6.1
25 2 1 0 41.98 83.961 1.1516 1113.2 3.9 3.6 6.1
26 2 0 8 42.138 84.276 1.1481 1370.9 4.8 4.5 6.1
27 2 1 3 43.552 87.105 1.11794 4230.3 14.9 13.7 6.1
28 2 1 4 44.772 89.543 1.09371 404.5 1.4 1.3 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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