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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HYDRIDE_PD
2, t-halite
HPd
Cubic F m3m Z = 4
Fm3m
13 .9 .24
Ref.Str.:
Lawson A.C., Conant J.W., Robertson R. et al.(1992)
* J. Alloys Compds., 183, 174
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.0349 alpha = 90.0
b = 4.0349 beta = 90.0
c = 4.0349 gamma = 90.0
Unit cell volume (cub. angs.) = 65.69
Molar volume ( cub.cm/mol.) = 9.89
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 H = 1.00
2 0.5 0.5 0.5 0.0 Pd = 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 0.5 0.5 0.5
3 1 0.5 0.0 0.5
4 1 0.5 0.5 0.0
5 1 0.0 0.5 0.5
6 2 0.0 0.5 0.0
7 2 0.0 0.0 0.5
8 2 0.5 0.0 0.0
X-ray density (g/cm cub.) = 10.86
MU (1/cm) = 3269.573 Mass attenuation coefficient (cm**2/g) = 301.151
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 H 3.264 12
2.8531 1
2.8531 1
2.8531 1
2.8531 1
2.8531 1
2.8531 1
2.8531 1
2.8531 1
2.8531 1
2.8531 1
2.8531 1
2.8531 1
2 Pd 2.4 6
2.0175 1
2.0175 1
2.0175 1
2.0175 1
2.0175 1
2.0175 1
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 1 22.579 45.159 0.215 11.0 8 143.4 41958.8
2 2 0 0 26.319 52.637 0.248 7.77 6 139.4 20983.0
3 2 2 0 38.83 77.659 0.35 3.41 12 117.2 13045.4
4 1 1 3 47.327 94.654 0.411 2.75 24 105.5 16998.0
5 2 2 2 50.168 100.336 0.429 2.73 8 104.1 5490.1
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 1 22.579 45.159 2.32955 41958.8 100.0 100.0 5.7
2 2 0 0 26.319 52.637 2.01745 20983.0 50.0 49.6 5.8
3 2 2 0 38.83 77.659 1.42655 13045.4 31.1 29.6 6.0
4 1 1 3 47.327 94.654 1.21657 16998.0 40.5 36.8 6.3
5 2 2 2 50.168 100.336 1.16478 5490.1 13.1 11.7 6.4
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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