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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CALAVERITE
10, t-calaverite, at 55 GPa, f-calaverite
AuTe(2)
Hexagonal P 3(-)m1 Z = 1
P3(-)m1
23 .7 .1905
Ref.Str.:
R. Caracas, X. Gonze (2004)
* Phys. Chem. Minerals, 31, 553-558
Reserv:
Structural data for theoretical pressures downward run. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.5434 alpha = 90.0
b = 4.5434 beta = 90.0
c = 2.9093 gamma = 120.0
Unit cell volume (cub. angs.) = 52.01
Molar volume ( cub.cm/mol.) = 31.33
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 Au = 1.00
2 0.3333 0.6667 0.2932 0.0 Te = 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 0.2932
3 2 0.6667 0.3333 0.7068
X-ray density (g/cm cub.) = 14.43
MU (1/cm) = 5213.782 Mass attenuation coefficient (cm**2/g) = 361.261
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Au 4.176 12
2.7585 2
3.3331 2
2.7581 2
3.3328 2
2.7585 2
3.3331 2
3.3331 2
2.7585 2
3.3328 2
2.7581 2
3.3331 2
2.7585 2
2 Te 5.064 17
4.5434 2
4.5434 2
4.5434 2
2.9093 2
2.9093 2
4.5434 2
4.5434 2
4.5434 2
4.8777 2
2.8857 2
3.1289 2
4.8782 2
2.8864 2
3.1295 2
4.8777 2
2.8857 2
3.1289 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 13.14 26.279 0.127 35.85 6 26.8 5726.5
2 0 0 1 17.906 35.811 0.172 18.43 2 46.3 2923.5
3 1 0 -1 22.48 44.961 0.214 11.11 6 145.1 51906.7
4 1 0 1 22.48 44.961 0.214 11.11 6 9.0 199.0
5 1 1 0 23.187 46.375 0.22 10.36 6 146.4 49269.4
6 2 0 0 27.043 54.085 0.254 7.3 6 24.4 962.4
7 1 1 1 29.971 59.942 0.279 5.79 12 41.0 4323.2
8 2 0 -1 33.288 66.576 0.307 4.6 6 8.9 80.5
9 2 0 1 33.288 66.576 0.307 4.6 6 128.1 16742.6
10 2 1 0 36.974 73.948 0.336 3.72 12 22.5 838.0
11 0 0 2 37.945 75.89 0.344 3.55 2 1.8 0.9
12 1 0 -2 40.964 81.927 0.366 3.14 6 53.5 1993.5
13 1 0 2 40.964 81.927 0.366 3.14 6 112.4 8802.0
14 2 1 -1 42.491 84.982 0.378 3.0 12 116.8 18128.0
15 2 1 1 42.491 84.982 0.378 3.0 12 8.6 99.0
16 3 0 0 42.999 85.997 0.381 2.95 6 118.3 9169.6
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 13.14 26.279 3.93469 5726.5 11.0 11.2 5.6
2 0 0 1 17.906 35.811 2.90927 2923.5 5.6 5.7 5.7
3 1 0 1 22.48 44.961 2.33928 52105.7 100.0 100.0 5.7
4 1 1 0 23.187 46.375 2.27169 49269.4 94.6 94.4 5.7
5 2 0 0 27.043 54.085 1.96735 962.4 1.8 1.8 5.8
6 1 1 1 29.971 59.942 1.7905 4323.2 8.3 8.1 5.8
7 2 0 1 33.288 66.576 1.6297 16823.0 32.3 31.3 5.9
8 2 1 0 36.974 73.948 1.48717 838.0 1.6 1.5 6.0
9 1 0 2 40.964 81.927 1.36438 10795.4 20.7 19.5 6.1
10 2 1 1 42.491 84.982 1.32419 18227.1 35.0 32.7 6.1
11 3 0 0 42.999 85.997 1.31156 9169.6 17.6 16.4 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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