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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TROILITE
1, td-nickeline, f-troilite, g-troilite
FeS
Hexagonal P 6(-)2c Z = 12
P6(-)2c
4 .4 .1988
Ref.Str.:
Ewans H.T. (1970)
* Science, 20, 621-623
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.962 alpha = 90.0
b = 5.962 beta = 90.0
c = 11.75 gamma = 120.0
Unit cell volume (cub. angs.) = 361.7
Molar volume ( cub.cm/mol.) = 18.16
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3797 0.0551 0.123 0.0 Fe = 1.00
2 0.0 0.0 0.0 0.0 S = 1.00
3 0.3333 0.6667 0.0199 0.0 S = 1.00
4 0.6652 0.9969 0.25 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3797 0.0551 0.123
2 2 0.0 0.0 0.0
3 3 0.3333 0.6667 0.0199
4 4 0.6652 0.9969 0.25
5 1 0.9449 0.3246 0.123
6 1 0.6754 0.6203 0.123
7 4 0.0031 0.6683 0.25
8 4 0.3317 0.3348 0.25
9 1 0.3797 0.0551 0.377
10 2 0.0 0.0 0.5
11 3 0.3333 0.6667 0.4801
12 1 0.9449 0.3246 0.377
13 1 0.6754 0.6203 0.377
14 1 0.0551 0.3797 0.623
15 3 0.6667 0.3333 0.5199
16 4 0.9969 0.6652 0.75
17 1 0.3246 0.9449 0.623
18 1 0.6203 0.6754 0.623
19 4 0.6683 0.0031 0.75
20 4 0.3348 0.3317 0.75
21 1 0.0551 0.3797 0.877
22 3 0.6667 0.3333 0.9801
23 1 0.3246 0.9449 0.877
24 1 0.6203 0.6754 0.877
X-ray density (g/cm cub.) = 4.84
MU (1/cm) = 402.52 Mass attenuation coefficient (cm**2/g) = 83.143
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.144 5
2.5034 3
2.4156 4
2.7219 4
2.3594 4
2.3791 3
2 S 2.532 0
3 S 4.368 9
3.3475 4
3.3474 4
3.3475 4
3.7501 4
3.7501 4
3.7501 4
3.4737 3
3.4739 3
3.4737 3
4 S 4.368 10
3.3475 3
3.4666 4
3.4415 4
3.4186 4
3.4415 4
3.4666 4
3.4186 4
3.3475 3
3.7501 3
3.7501 3
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 0 0 2 8.757 17.515 0.085 83.35 2 5.5 3.8
2 1 0 0 9.976 19.952 0.097 63.73 6 22.7 150.6
3 1 0 1 10.907 21.815 0.106 52.96 12 28.9 405.5
4 1 0 2 13.334 26.668 0.129 34.75 12 0.3 0.0
5 1 0 3 16.657 33.314 0.16 21.58 12 19.5 75.0
6 1 1 0 17.461 34.922 0.168 19.47 6 156.2 2179.8
7 0 0 4 17.728 35.456 0.17 18.84 2 115.1 381.5
8 1 1 2 19.662 39.324 0.188 14.99 12 117.8 1909.3
9 2 0 0 20.272 40.543 0.194 14.01 6 19.1 23.5
10 1 0 4 20.507 41.015 0.196 13.65 12 22.0 60.7
11 2 0 1 20.777 41.555 0.198 13.26 12 50.2 305.9
12 2 0 2 22.238 44.475 0.212 11.38 12 1.2 0.1
13 2 0 3 24.517 49.034 0.232 9.13 12 60.5 306.4
14 1 0 5 24.72 49.441 0.234 8.96 12 48.7 194.9
15 1 1 4 25.309 50.617 0.239 8.49 12 260.3 5275.8
16 0 0 6 27.177 54.355 0.255 7.22 2 27.0 8.0
17 2 1 0 27.28 54.56 0.256 7.16 12 46.9 144.1
18 2 0 4 27.468 54.937 0.258 7.05 12 14.8 14.1
19 2 1 1 27.686 55.371 0.26 6.92 24 71.0 639.6
20 2 1 2 28.879 57.758 0.27 6.29 24 1.5 0.3
21 1 0 6 29.242 58.483 0.273 6.12 12 6.3 2.3
22 2 1 3 30.803 61.605 0.286 5.44 24 71.8 514.6
23 2 0 5 30.977 61.955 0.288 5.38 12 20.0 19.8
24 3 0 0 31.313 62.625 0.291 5.25 6 255.8 1575.8
25 3 0 1 31.685 63.371 0.294 5.12 12 3.3 0.5
26 3 0 2 32.789 65.578 0.303 4.75 12 2.5 0.3
27 1 1 6 33.126 66.253 0.305 4.65 12 85.0 308.1
28 2 1 4 33.385 66.771 0.308 4.57 24 41.5 144.1
29 1 0 7 34.078 68.156 0.313 4.38 12 50.3 101.7
30 3 0 3 34.588 69.176 0.317 4.25 12 3.3 0.4
31 2 0 6 34.98 69.96 0.32 4.15 12 3.6 0.5
32 2 1 5 36.568 73.136 0.333 3.8 24 52.1 189.1
33 2 2 0 36.878 73.755 0.335 3.74 6 67.7 78.6
34 3 0 4 37.038 74.076 0.337 3.71 12 35.1 42.0
35 0 0 8 37.517 75.034 0.34 3.63 2 271.4 408.3
36 2 2 2 38.252 76.504 0.346 3.5 12 86.3 239.1
37 3 1 0 38.654 77.307 0.349 3.44 12 23.9 18.0
38 3 1 1 38.994 77.987 0.352 3.39 24 47.5 140.4
39 1 0 8 39.283 78.566 0.354 3.35 12 6.7 1.4
40 2 0 7 39.465 78.93 0.355 3.32 12 15.3 7.1
41 3 1 2 40.008 80.017 0.359 3.25 24 0.1 0.0
42 3 0 5 40.104 80.209 0.36 3.24 12 2.7 0.2
43 2 1 6 40.321 80.641 0.362 3.22 24 3.9 0.9
44 3 1 3 41.686 83.373 0.372 3.07 24 43.1 104.7
45 2 2 4 42.294 84.589 0.376 3.01 12 155.4 667.0
46 1 1 8 42.758 85.516 0.38 2.97 12 114.1 354.7
47 3 0 6 43.78 87.56 0.387 2.9 12 17.7 8.3
48 4 0 0 43.864 87.727 0.387 2.89 6 62.8 52.3
49 3 1 4 44.018 88.035 0.388 2.88 24 24.2 30.9
50 4 0 1 44.196 88.392 0.39 2.87 12 75.7 151.0
51 2 0 8 44.48 88.959 0.392 2.86 12 20.5 11.0
52 2 1 7 44.658 89.315 0.393 2.85 24 56.4 166.0
53 1 0 9 44.965 89.931 0.395 2.83 12 6.2 1.0
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 0 0 9.976 19.952 5.16324 150.6 2.9 2.9 5.6
2 1 0 1 10.907 21.815 4.727 405.5 7.7 7.9 5.6
3 1 0 3 16.657 33.314 3.12045 75.0 1.4 1.4 5.6
4 1 1 0 17.461 34.922 2.981 2179.8 41.3 42.0 5.7
5 0 0 4 17.728 35.456 2.9375 381.5 7.2 7.3 5.7
6 1 1 2 19.662 39.324 2.65837 1909.3 36.2 36.6 5.7
7 1 0 4 20.507 41.015 2.55321 60.7 1.2 1.2 5.7
8 2 0 1 20.777 41.555 2.52148 305.9 5.8 5.9 5.7
9 2 0 3 24.517 49.034 2.1555 306.4 5.8 5.8 5.7
10 1 0 5 24.72 49.441 2.13888 194.9 3.7 3.7 5.7
11 1 1 4 25.309 50.617 2.09234 5275.8 100.0 100.0 5.8
12 2 1 0 27.28 54.56 1.95152 144.1 2.7 2.7 5.8
13 2 1 1 27.686 55.371 1.92515 639.6 12.1 12.0 5.8
14 2 1 3 30.803 61.605 1.74671 514.6 9.8 9.6 5.8
15 3 0 0 31.313 62.625 1.72108 1575.8 29.9 29.4 5.8
16 1 1 6 33.126 66.253 1.63674 308.1 5.8 5.7 5.9
17 2 1 4 33.385 66.771 1.6255 144.1 2.7 2.7 5.9
18 1 0 7 34.078 68.156 1.59633 101.7 1.9 1.9 5.9
19 2 1 5 36.568 73.136 1.50134 189.1 3.6 3.5 6.0
20 2 2 0 36.878 73.755 1.4905 78.6 1.5 1.4 6.0
21 0 0 8 37.517 75.034 1.46875 408.3 7.7 7.4 6.0
22 2 2 2 38.252 76.504 1.44473 239.1 4.5 4.3 6.0
23 3 1 1 38.994 77.987 1.42151 140.4 2.7 2.5 6.0
24 3 1 3 41.686 83.373 1.34495 104.7 2.0 1.9 6.1
25 2 2 4 42.294 84.589 1.32918 667.0 12.6 11.9 6.1
26 1 1 8 42.758 85.516 1.31751 354.7 6.7 6.3 6.1
27 4 0 1 44.196 88.392 1.28309 151.0 2.9 2.7 6.2
28 2 1 7 44.658 89.315 1.27258 166.0 3.1 2.9 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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