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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MOLYSITE
1, t-molysite
FeCl(3)
Rhombohedral * R3(-) Z = 2
*R3(-)
27 .5 .1992
Ref.Str.:
Wyckoff R.W.G. (1964)
* Crystal Structures, 2, 45-46
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.758 alpha = 53.19
b = 6.758 beta = 53.19
c = 6.758 gamma = 53.19
Unit cell volume (cub. angs.) = 183.43
Molar volume ( cub.cm/mol.) = 55.24
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.3333 0.3333 0.0 Fe = 1.00
2 0.744 0.41 0.077 0.0 Cl = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.3333 0.3333
2 2 0.744 0.41 0.077
3 2 0.41 0.077 0.744
4 2 0.077 0.744 0.41
5 1 0.6667 0.6667 0.6667
6 2 0.256 0.59 0.923
7 2 0.59 0.923 0.256
8 2 0.923 0.256 0.59
X-ray density (g/cm cub.) = 2.94
MU (1/cm) = 363.305 Mass attenuation coefficient (cm**2/g) = 123.747
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.132 6
2.4204 2
2.4204 2
2.4204 2
2.4203 2
2.4203 2
2.4203 2
2 Cl 4.344 12
3.49 2
3.4952 2
3.4952 2
3.4952 2
3.49 2
3.4952 2
3.7076 2
3.3508 2
3.7093 2
3.3471 2
3.7093 2
3.3471 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 1 8.895 17.789 0.086 80.73 2 59.5 1699.9
2 1 0 0 10.271 20.542 0.1 60.0 6 23.6 595.7
3 1 1 0 11.502 23.004 0.111 47.41 6 23.2 455.0
4 2 1 1 15.524 31.049 0.15 25.12 6 21.9 214.2
5 1 -1 0 17.196 34.393 0.165 20.13 6 3.3 3.8
6 1 2 2 18.005 36.01 0.173 18.21 6 21.1 144.1
7 2 2 2 18.013 36.026 0.173 18.19 2 32.9 116.8
8 1 2 0 19.49 38.979 0.187 15.29 6 27.4 204.9
9 2 1 0 19.49 38.979 0.187 15.29 6 100.6 2759.1
10 1 -1 1 20.197 40.394 0.193 14.12 6 20.4 105.3
11 2 0 0 20.892 41.784 0.199 13.1 6 20.2 95.0
12 2 2 0 23.503 47.007 0.223 10.04 6 19.2 66.1
13 3 2 2 23.523 47.046 0.223 10.03 6 19.3 66.8
14 3 1 1 25.323 50.647 0.239 8.48 6 18.6 52.4
15 1 2 3 25.33 50.659 0.239 8.47 6 55.8 471.0
16 3 2 1 25.33 50.659 0.239 8.47 6 82.6 1031.7
17 2 3 3 26.503 53.006 0.249 7.64 6 18.4 46.4
18 1 -2 0 27.035 54.071 0.254 7.3 6 18.2 43.0
19 2 -1 0 27.035 54.071 0.254 7.3 6 18.4 43.9
20 2 -1 1 27.595 55.191 0.259 6.97 6 18.3 41.4
21 2 1 -1 27.595 55.191 0.259 6.97 6 17.9 40.0
22 3 3 3 27.636 55.272 0.259 6.95 2 14.2 8.3
23 1 3 0 29.765 59.529 0.278 5.88 6 17.6 32.6
24 3 1 0 29.765 59.529 0.278 5.88 6 17.3 31.3
25 1 3 3 29.781 59.562 0.278 5.87 6 17.3 31.4
26 -2 1 1 30.802 61.604 0.286 5.44 6 93.4 846.8
27 2 3 0 31.329 62.659 0.291 5.24 6 17.1 27.5
28 3 2 0 31.329 62.659 0.291 5.24 6 16.9 26.7
29 -1 2 2 32.338 64.676 0.299 4.89 6 40.4 142.5
30 3 0 0 32.338 64.676 0.299 4.89 6 40.4 142.5
31 4 2 2 32.364 64.728 0.299 4.88 6 16.7 24.2
32 4 3 3 32.883 65.765 0.303 4.72 6 16.6 23.3
33 2 3 4 33.371 66.742 0.307 4.57 6 88.9 644.7
34 4 3 2 33.371 66.742 0.307 4.57 6 3.0 0.7
35 1 2 4 35.311 70.623 0.323 4.07 6 16.0 18.5
36 4 2 1 35.311 70.623 0.323 4.07 6 16.0 18.7
37 2 -2 0 36.249 72.498 0.331 3.87 6 4.4 1.4
38 3 4 4 36.304 72.608 0.331 3.86 6 15.8 17.1
39 3 3 0 36.741 73.483 0.334 3.77 6 21.1 29.9
40 4 1 1 36.741 73.483 0.334 3.77 6 21.1 29.9
41 3 -1 1 37.675 75.349 0.342 3.6 6 73.7 348.2
42 3 1 -1 37.675 75.349 0.342 3.6 6 18.1 21.1
43 1 3 4 37.699 75.398 0.342 3.59 6 15.3 15.1
44 4 3 1 37.699 75.398 0.342 3.59 6 15.6 15.5
45 1 -2 2 38.141 76.281 0.345 3.52 6 15.3 14.7
46 1 2 -2 38.141 76.281 0.345 3.52 6 15.1 14.4
47 2 4 4 38.185 76.369 0.346 3.51 6 15.4 14.8
48 4 4 4 38.204 76.409 0.346 3.51 2 77.8 126.3
49 1 -3 0 38.61 77.219 0.349 3.45 6 15.3 14.4
50 3 -1 0 38.61 77.219 0.349 3.45 6 15.0 13.9
51 -1 2 3 40.47 80.94 0.363 3.2 6 14.8 12.4
52 3 2 -1 40.47 80.94 0.363 3.2 6 15.1 12.9
53 5 3 3 41.436 82.871 0.37 3.09 6 14.7 12.0
54 1 4 0 41.852 83.705 0.373 3.05 6 14.6 11.6
55 4 1 0 41.852 83.705 0.373 3.05 6 14.8 11.9
56 2 4 0 41.857 83.714 0.373 3.05 6 64.3 224.9
57 4 2 0 41.857 83.714 0.373 3.05 6 43.4 102.7
58 -3 1 1 43.213 86.426 0.383 2.94 6 14.1 10.4
59 2 3 5 43.256 86.512 0.383 2.93 6 14.1 10.5
60 5 3 2 43.256 86.512 0.383 2.93 6 14.4 10.9
61 3 4 5 43.275 86.55 0.383 2.93 6 26.3 36.1
62 5 4 3 43.275 86.55 0.383 2.93 6 13.7 9.8
63 2 -2 2 43.67 87.34 0.386 2.91 6 14.1 10.3
64 1 4 4 43.704 87.407 0.386 2.9 6 10.9 6.1
65 5 2 2 43.704 87.407 0.386 2.9 6 10.9 6.1
66 5 4 4 43.742 87.483 0.386 2.9 6 14.1 10.3
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 1 1 1 8.895 17.789 5.785 1699.9 57.4 58.3 5.6
2 1 0 0 10.271 20.542 5.01651 595.7 20.1 20.4 5.6
3 1 1 0 11.502 23.004 4.48573 455.0 15.3 15.6 5.6
4 2 1 1 15.524 31.049 3.34191 214.2 7.2 7.3 5.6
5 1 2 2 18.005 36.01 2.89376 261.0 8.8 8.8 5.7
6 2 1 0 19.49 38.979 2.68094 2964.0 100.0 100.0 5.7
7 1 -1 1 20.197 40.394 2.59074 105.3 3.6 3.5 5.7
8 2 0 0 20.892 41.784 2.50825 95.0 3.2 3.2 5.7
9 3 2 2 23.523 47.046 2.24111 132.9 4.5 4.4 5.7
10 3 2 1 25.33 50.659 2.09072 1555.1 52.5 51.8 5.8
11 2 3 3 26.503 53.006 2.0044 46.4 1.6 1.5 5.8
12 2 -1 0 27.035 54.071 1.96783 86.9 2.9 2.9 5.8
13 2 -1 1 27.595 55.191 1.93095 81.4 2.7 2.7 5.8
14 1 3 0 29.765 59.529 1.80176 95.2 3.2 3.1 5.8
15 -2 1 1 30.802 61.604 1.74673 846.8 28.6 27.8 5.8
16 2 3 0 31.329 62.659 1.72025 54.2 1.8 1.8 5.8
17 -1 2 2 32.338 64.676 1.67217 309.3 10.4 10.1 5.9
18 2 3 4 33.371 66.742 1.62612 645.4 21.8 21.0 5.9
19 4 2 1 35.311 70.623 1.54745 37.2 1.3 1.2 5.9
20 3 3 0 36.741 73.483 1.49524 59.9 2.0 1.9 6.0
21 3 -1 1 37.675 75.349 1.46351 399.9 13.5 12.8 6.0
22 4 4 4 38.204 76.409 1.44625 141.1 4.8 4.5 6.0
23 4 2 0 41.857 83.714 1.34047 351.1 11.8 11.0 6.1
24 3 4 5 43.275 86.55 1.30483 67.3 2.3 2.1 6.1
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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