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
5, beta, t-millerite, at 19.3 GPa, f-troilite, g-troilite
NiS
Hexagonal R 3m Z = 9
R =0.0349 NR =245
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 = 9.2043 alpha = 90.0
b = 9.2043 beta = 90.0
c = 3.0263 gamma = 120.0
Unit cell volume (cub. angs.) = 222.04
Molar volume ( cub.cm/mol.) = 14.86
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9116 0.0884 0.4891 0.0 Ni = 1.00
2 0.1133 0.8867 0.0 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9116 0.0884 0.4891
2 2 0.1133 0.8867 0.0
3 1 0.9116 0.8232 0.4891
4 1 0.1768 0.0884 0.4891
5 2 0.1133 0.2266 0.0
6 2 0.7734 0.8867 0.0
7 1 0.5783 0.1566 0.8224
8 1 0.5101 0.755 0.1558
9 2 0.78 0.5599 0.3333
10 2 0.1067 0.5534 0.6667
11 1 0.8434 0.4217 0.8224
12 1 0.2449 0.755 0.1558
13 1 0.5783 0.4217 0.8224
14 1 0.2449 0.4899 0.1558
15 2 0.4401 0.22 0.3333
16 2 0.4466 0.5534 0.6667
17 2 0.78 0.22 0.3333
18 2 0.4466 0.8932 0.6667
X-ray density (g/cm cub.) = 6.11
MU (1/cm) = 571.833 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
2.2568 2
2.2122 2
2.2568 2
2.2122 2
2.1513 2
2 S 4.368 16
3.0263 2
3.0263 2
4.3527 2
3.1284 2
4.3527 2
4.3527 2
3.1284 2
4.3527 2
3.2015 2
3.6472 2
3.6472 2
3.2015 2
3.2015 2
3.6472 2
3.6471 2
3.2014 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 11.207 22.414 0.109 50.05 6 59.0 2122.3
2 1 0 1 18.43 36.86 0.177 17.3 6 93.8 1850.8
3 3 0 0 19.672 39.344 0.188 14.98 6 143.3 3740.1
4 2 0 -1 21.784 43.568 0.207 11.92 6 127.4 2353.8
5 2 2 0 22.875 45.749 0.217 10.68 6 57.6 431.2
6 2 1 1 24.767 49.533 0.234 8.92 12 100.0 2170.9
7 3 1 -1 30.069 60.138 0.28 5.74 12 167.7 3932.5
8 4 1 0 30.945 61.891 0.287 5.39 12 115.4 1747.4
9 4 0 1 32.508 65.017 0.3 4.84 6 179.5 1897.4
10 3 2 1 34.854 69.708 0.319 4.18 12 77.9 618.2
11 3 3 0 35.667 71.334 0.326 3.99 6 161.4 1265.0
12 1 0 -2 36.99 73.981 0.336 3.72 6 156.0 1102.5
13 2 0 2 39.219 78.439 0.353 3.36 6 13.6 7.6
14 5 0 -1 39.357 78.714 0.354 3.34 6 42.1 72.2
15 2 1 -2 41.414 82.827 0.37 3.09 12 57.7 250.9
16 4 2 -1 41.549 83.099 0.371 3.08 12 20.1 30.4
17 6 0 0 42.32 84.64 0.376 3.01 6 90.5 299.9
18 5 1 1 43.722 87.443 0.386 2.9 12 27.4 53.1
19 5 2 0 44.488 88.977 0.392 2.86 12 52.8 193.9
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 11.207 22.414 4.60215 2122.3 54.0 56.1 5.6
2 1 0 1 18.43 36.86 2.82926 1850.8 47.1 48.4 5.7
3 3 0 0 19.672 39.344 2.65705 3740.1 95.1 97.5 5.7
4 2 0 1 21.784 43.568 2.41022 2353.8 59.9 61.1 5.7
5 2 2 0 22.875 45.749 2.30107 431.2 11.0 11.2 5.7
6 2 1 1 24.767 49.533 2.13513 2170.9 55.2 56.0 5.7
7 3 1 1 30.069 60.138 1.78519 3932.5 100.0 100.0 5.8
8 4 1 0 30.945 61.891 1.73945 1747.4 44.4 44.3 5.8
9 4 0 1 32.508 65.017 1.66436 1897.4 48.2 47.9 5.9
10 3 2 1 34.854 69.708 1.56515 618.2 15.7 15.5 5.9
11 3 3 0 35.667 71.334 1.53405 1265.0 32.2 31.6 5.9
12 1 0 2 36.99 73.981 1.4866 1102.5 28.0 27.4 6.0
13 5 0 1 39.357 78.714 1.41049 72.2 1.8 1.8 6.0
14 2 1 2 41.414 82.827 1.35219 250.9 6.4 6.1 6.1
15 6 0 0 42.32 84.64 1.32853 299.9 7.6 7.3 6.1
16 5 1 1 43.722 87.443 1.29415 53.1 1.4 1.3 6.2
17 5 2 0 44.488 88.977 1.27641 193.9 4.9 4.6 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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