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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CLAUSTHALITE
3, t-halite, syn, at 298'K, s-galena-clausthalite
PbSe
Cubic F m3m Z = 4
Fm3m
16 .12 .9
Ref.Str.:
Noda Y, Masumoto K, Ohba S, Saito Y, Toriumi K, Iwata Y, Shibuya I (1987)
* Acta Cryst, C43, 1443-1445
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.1213 alpha = 90.0
b = 6.1213 beta = 90.0
c = 6.1213 gamma = 90.0
Unit cell volume (cub. angs.) = 229.37
Molar volume ( cub.cm/mol.) = 34.54
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 1.34 Pb = 1.00
2 0.5 0.5 0.5 1.07 Se = 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.) = 8.28
MU (1/cm) = 1600.526 Mass attenuation coefficient (cm**2/g) = 193.204
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.828 6
3.0607 2
3.0607 2
3.0607 2
3.0607 2
3.0607 2
3.0607 2
2 Se 4.632 12
4.3284 2
4.3284 2
4.3284 2
4.3284 2
4.3284 2
4.3284 2
4.3284 2
4.3284 2
4.3284 2
4.3284 2
4.3284 2
4.3284 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 1 12.589 25.178 0.141 39.23 8 158.6 15005.2
2 2 0 0 14.576 29.153 0.163 28.76 6 369.2 44703.8
3 2 2 0 20.85 41.699 0.231 13.16 12 325.7 31826.7
4 1 1 3 24.667 49.335 0.271 9.0 24 127.9 6719.8
5 2 2 2 25.843 51.686 0.283 8.1 8 293.8 10624.8
6 4 0 0 30.221 60.443 0.327 5.68 6 268.0 4653.0
7 3 3 1 33.265 66.529 0.356 4.61 24 106.6 2385.6
8 4 2 0 34.247 68.493 0.365 4.33 24 246.2 11982.9
9 2 2 4 38.059 76.117 0.4 3.53 24 227.3 8329.0
10 1 1 5 40.833 81.667 0.424 3.16 24 90.6 1180.8
11 3 3 3 40.833 81.667 0.424 3.16 8 90.6 393.6
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 12.589 25.178 3.53413 15005.2 33.6 33.7 5.6
2 2 0 0 14.576 29.153 3.06065 44703.8 100.0 100.0 5.6
3 2 2 0 20.85 41.699 2.16421 31826.7 71.2 70.4 5.7
4 1 1 3 24.667 49.335 1.84564 6719.8 15.0 14.7 5.7
5 2 2 2 25.843 51.686 1.76707 10624.8 23.8 23.2 5.8
6 4 0 0 30.221 60.443 1.53033 4653.0 10.4 10.1 5.8
7 3 3 1 33.265 66.529 1.40432 2385.6 5.3 5.1 5.9
8 4 2 0 34.247 68.493 1.36876 11982.9 26.8 25.6 5.9
9 2 2 4 38.059 76.117 1.24951 8329.0 18.6 17.5 6.0
10 1 1 5 40.833 81.667 1.17804 1574.3 3.5 3.3 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)
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