Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
NICKELINE
1, t-nickeline, f-nickeline, s-nickeline
NiAs
Hexagonal P 6(3)/mmc Z = 2
P6(3)/mmc
29 .4 .1992
Ref.Str.:
Wyckoff R.W.G. (1964)
* Crystal Structures, 1, 123
-124
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.602 alpha = 90.0
b = 3.602 beta = 90.0
c = 5.009 gamma = 120.0
Unit cell volume (cub. angs.) = 56.28
Molar volume ( cub.cm/mol.) = 16.95
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Ni = 1.00
2 0.3333 0.6667 0.25 0.0 As = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.3333 0.6667 0.25
3 1 0.0 0.0 0.5
4 2 0.6667 0.3333 0.75
X-ray density (g/cm cub.) = 7.88
MU (1/cm) = 809.819 Mass attenuation coefficient (cm**2/g) = 102.74
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 3.18 6
2.4275 2
2.4275 2
2.4275 2
2.4275 2
2.4275 2
2.4275 2
2 As 4.584 12
3.602 2
3.602 2
3.602 2
3.602 2
3.602 2
3.602 2
3.2553 2
3.2553 2
3.2554 2
3.2554 2
3.2553 2
3.2553 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 0 0 16.663 33.326 0.16 21.56 6 19.3 1522.6
2 1 0 1 19.743 39.485 0.189 14.86 12 46.2 12003.5
3 0 0 2 20.925 41.849 0.2 13.05 2 8.2 54.8
4 1 0 2 27.258 54.517 0.256 7.17 12 64.6 11321.1
5 1 1 0 29.778 59.557 0.278 5.87 6 85.8 8191.5
6 2 0 0 34.993 69.986 0.321 4.15 6 14.0 153.1
7 2 0 1 36.915 73.831 0.336 3.74 12 37.5 1985.9
8 1 0 3 37.418 74.836 0.34 3.64 12 37.3 1915.7
9 1 1 2 37.714 75.429 0.342 3.59 12 8.2 91.5
10 2 0 2 42.5 85.001 0.378 2.99 12 52.8 3166.4
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 16.663 33.326 3.11942 1522.6 12.7 12.8 5.7
2 1 0 1 19.743 39.485 2.64792 12003.5 100.0 100.0 5.7
3 1 0 2 27.258 54.517 1.95295 11321.1 94.3 92.7 5.8
4 1 1 0 29.778 59.557 1.801 8191.5 68.2 66.6 5.8
5 2 0 0 34.993 69.986 1.55971 153.1 1.3 1.2 5.9
6 2 0 1 36.915 73.831 1.48919 1985.9 16.5 15.8 6.0
7 1 0 3 37.418 74.836 1.47206 1915.7 16.0 15.2 6.0
8 2 0 2 42.5 85.001 1.32396 3166.4 26.4 24.5 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)
|