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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HYDRIDE_NI
1
HNi(2)
Hexagonal P 3m1 Z = 1
P3m1
17 .9 .24
Ref.Str.:
Khodyrev Yu.P., Baranova R.V., Imamov R.M., Semiletov S.A. (1978)
* Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy, 14, 1645-1648
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 2.66 alpha = 90.0
b = 2.66 beta = 90.0
c = 4.33 gamma = 120.0
Unit cell volume (cub. angs.) = 26.53
Molar volume ( cub.cm/mol.) = 15.98
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.6667 0.3333 0.803 0.0 Ni = 1.00
2 0.3333 0.6667 0.254 0.0 Ni = 1.00
3 0.0 0.0 0.027 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.6667 0.3333 0.803
2 2 0.3333 0.6667 0.254
3 3 0.0 0.0 0.027
X-ray density (g/cm cub.) = 7.41
MU (1/cm) = 517.855 Mass attenuation coefficient (cm**2/g) = 69.904
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 2.52 3
1.8165 3
1.8163 3
1.8165 3
2 Ni 2.52 3
1.8234 3
1.8232 3
1.8234 3
3 H 3.264 6
2.66 3
2.66 3
2.66 3
2.66 3
2.66 3
2.66 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 1 11.922 23.843 0.115 43.99 2 8.6 915.0
2 1 0 0 22.848 45.695 0.217 10.71 6 21.0 4029.6
3 0 0 2 24.403 48.805 0.231 9.22 2 39.6 4119.1
4 1 0 -1 26.092 52.184 0.246 7.92 6 32.5 7112.7
5 1 0 1 26.092 52.184 0.246 7.92 6 37.9 9676.5
6 1 0 -2 34.539 69.078 0.317 4.26 6 27.1 2668.0
7 1 0 2 34.539 69.078 0.317 4.26 6 8.1 235.9
8 0 0 3 38.296 76.591 0.346 3.5 2 15.1 225.6
9 1 1 0 42.262 84.525 0.376 3.01 6 32.8 2760.3
10 1 1 1 44.711 89.423 0.393 2.84 12 5.0 122.4
11 1 0 -3 46.996 93.993 0.409 2.75 6 16.8 659.0
12 1 0 3 46.996 93.993 0.409 2.75 6 30.7 2219.6
13 2 0 0 50.947 101.895 0.434 2.74 6 14.5 489.7
14 1 1 2 52.119 104.239 0.441 2.77 12 27.3 3532.1
15 2 0 -1 53.473 106.945 0.449 2.82 6 26.4 1671.2
16 2 0 1 53.473 106.945 0.449 2.82 6 22.3 1193.4
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 0 0 1 11.922 23.843 4.33 915.0 5.4 5.6 5.6
2 1 0 0 22.848 45.695 2.30363 4029.6 24.0 24.2 5.7
3 0 0 2 24.403 48.805 2.165 4119.1 24.5 24.6 5.7
4 1 0 1 26.092 52.184 2.03372 16789.2 100.0 100.0 5.8
5 1 0 2 34.539 69.078 1.57762 2903.8 17.3 16.9 5.9
6 0 0 3 38.296 76.591 1.44333 225.6 1.3 1.3 6.0
7 1 1 0 42.262 84.525 1.33 2760.3 16.4 15.5 6.1
8 1 0 3 46.996 93.993 1.22309 2878.7 17.1 15.8 6.3
9 2 0 0 50.947 101.895 1.15181 489.7 2.9 2.6 6.5
10 1 1 2 52.119 104.239 1.13324 3532.1 21.0 18.6 6.5
11 2 0 1 53.473 106.945 1.11311 2864.5 17.1 14.9 6.6
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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