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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MILLERITE
6, beta, t-millerite, at 26.8 GPa, f-troilite, g-troilite
NiS
Hexagonal R 3m Z = 9
R =0.035 NR =239
7 .7 .1905
Ref.Str.:
H. Sowa, H. Ahshabs, W. Schmitz (2004)
* Phys. Chem. Minerals, 31, 321-327
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.097 alpha = 90.0
b = 9.097 beta = 90.0
c = 2.9934 gamma = 120.0
Unit cell volume (cub. angs.) = 214.53
Molar volume ( cub.cm/mol.) = 14.36
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9115 0.0885 0.4918 0.0 Ni = 1.00
2 0.1137 0.8863 0.0 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9115 0.0885 0.4918
2 2 0.1137 0.8863 0.0
3 1 0.9115 0.8231 0.4918
4 1 0.177 0.0885 0.4918
5 2 0.1137 0.2274 0.0
6 2 0.7726 0.8863 0.0
7 1 0.5782 0.1564 0.8251
8 1 0.5103 0.7551 0.1585
9 2 0.7804 0.5607 0.3333
10 2 0.1059 0.553 0.6667
11 1 0.8436 0.4218 0.8251
12 1 0.2449 0.7551 0.1585
13 1 0.5782 0.4218 0.8251
14 1 0.2448 0.4897 0.1585
15 2 0.4393 0.2196 0.3333
16 2 0.447 0.553 0.6667
17 2 0.7804 0.2196 0.3333
18 2 0.447 0.894 0.6667
X-ray density (g/cm cub.) = 6.32
MU (1/cm) = 591.836 Mass attenuation coefficient (cm**2/g) = 93.637
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 3.072 5
2.2292 2
2.196 2
2.2292 2
2.196 2
2.1205 2
2 S 4.368 16
2.9934 2
2.9934 2
4.3114 2
3.1029 2
4.3114 2
4.3114 2
3.1029 2
4.3114 2
3.1594 2
3.6012 2
3.6012 2
3.1594 2
3.1594 2
3.6012 2
3.6011 2
3.1593 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 0 11.341 22.682 0.11 48.83 6 58.1 2151.2
2 1 0 1 18.642 37.284 0.179 16.87 6 93.3 1913.0
3 3 0 0 19.914 39.828 0.19 14.57 6 143.0 3883.9
4 2 0 -1 22.043 44.086 0.21 11.61 6 127.3 2453.4
5 2 2 0 23.16 46.32 0.22 10.39 6 56.4 430.8
6 2 1 1 25.068 50.137 0.237 8.68 12 100.4 2280.8
7 3 1 -1 30.452 60.904 0.283 5.58 12 166.1 4015.7
8 4 1 0 31.351 62.703 0.291 5.24 12 115.2 1811.1
9 4 0 1 32.931 65.862 0.304 4.71 6 178.1 1945.7
10 3 2 1 35.317 70.635 0.323 4.07 12 77.1 630.3
11 3 3 0 36.153 72.307 0.33 3.89 6 160.7 1308.7
12 1 0 -2 37.467 74.935 0.34 3.63 6 154.6 1132.4
13 2 0 2 39.74 79.48 0.357 3.29 6 12.3 6.5
14 5 0 -1 39.905 79.81 0.359 3.27 6 40.3 69.3
15 2 1 -2 41.98 83.959 0.374 3.04 12 58.8 273.8
16 4 2 -1 42.143 84.286 0.375 3.03 12 20.5 33.2
17 6 0 0 42.939 85.877 0.381 2.96 6 89.6 309.8
18 5 1 1 44.363 88.727 0.391 2.86 12 27.6 56.8
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 0 11.341 22.682 4.5485 2151.2 53.6 55.8 5.6
2 1 0 1 18.642 37.284 2.79822 1913.0 47.6 49.0 5.7
3 3 0 0 19.914 39.828 2.62608 3883.9 96.7 99.3 5.7
4 2 0 1 22.043 44.086 2.38333 2453.4 61.1 62.4 5.7
5 2 2 0 23.16 46.32 2.27425 430.8 10.7 10.9 5.7
6 2 1 1 25.068 50.137 2.11108 2280.8 56.8 57.6 5.7
7 3 1 1 30.452 60.904 1.76486 4015.7 100.0 100.0 5.8
8 4 1 0 31.351 62.703 1.71917 1811.1 45.1 45.0 5.8
9 4 0 1 32.931 65.862 1.64535 1945.7 48.5 48.1 5.9
10 3 2 1 35.317 70.635 1.54723 630.3 15.7 15.4 5.9
11 3 3 0 36.153 72.307 1.51617 1308.7 32.6 32.0 5.9
12 1 0 2 37.467 74.935 1.4704 1132.4 28.2 27.5 6.0
13 5 0 1 39.905 79.81 1.39429 69.3 1.7 1.7 6.0
14 2 1 2 41.98 83.959 1.33728 273.8 6.8 6.5 6.1
15 6 0 0 42.939 85.877 1.31304 309.8 7.7 7.3 6.1
16 5 1 1 44.363 88.727 1.27925 56.8 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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