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 ***
***********************
CALAVERITE
7, 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 upward run. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.9655 alpha = 90.0
b = 3.9655 beta = 90.0
c = 4.1025 gamma = 120.0
Unit cell volume (cub. angs.) = 55.87
Molar volume ( cub.cm/mol.) = 33.65
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 0.3022 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 0.3022
3 2 0.6667 0.3333 0.6978
X-ray density (g/cm cub.) = 13.43
MU (1/cm) = 4853.385 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
2.6037 2
3.6657 2
2.6034 2
3.6655 2
2.6037 2
3.6657 2
3.6657 2
2.6037 2
3.6655 2
2.6034 2
3.6657 2
2.6037 2
2 Te 5.064 17
3.9655 2
3.9655 2
3.9655 2
4.1025 2
4.1025 2
3.9655 2
3.9655 2
3.9655 2
4.8583 2
2.8062 2
3.3747 2
2.8068 2
3.3752 2
4.8577 2
2.8062 2
3.3747 2
4.8583 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 0 0 1 12.593 25.187 0.122 39.21 2 43.5 4751.6
2 1 0 0 15.097 30.194 0.146 26.68 6 26.6 3633.6
3 1 0 -1 19.856 39.713 0.19 14.67 6 151.0 64289.0
4 1 0 1 19.856 39.713 0.19 14.67 6 12.4 434.4
5 0 0 2 25.853 51.705 0.244 8.09 2 1.8 1.7
6 1 1 0 26.815 53.631 0.252 7.44 6 140.2 28126.1
7 1 1 1 30.069 60.138 0.28 5.74 12 37.0 3021.6
8 1 0 -2 30.525 61.051 0.284 5.55 6 50.8 2760.1
9 1 0 2 30.525 61.051 0.284 5.55 6 128.8 17713.5
10 2 0 0 31.393 62.786 0.291 5.22 6 23.5 554.6
11 2 0 -1 34.381 68.762 0.316 4.3 6 11.8 114.7
12 2 0 1 34.381 68.762 0.316 4.3 6 127.5 13434.1
13 1 1 2 38.86 77.72 0.351 3.41 12 2.5 8.3
14 0 0 3 40.851 81.701 0.366 3.15 2 109.7 2431.5
15 2 0 -2 42.791 85.582 0.38 2.97 6 113.6 7374.2
16 2 0 2 42.791 85.582 0.38 2.97 6 45.4 1176.3
17 2 1 0 43.558 87.116 0.385 2.91 12 21.5 516.8
18 1 0 -3 44.752 89.504 0.394 2.84 6 3.8 7.9
19 1 0 3 44.752 89.504 0.394 2.84 6 57.0 1776.2
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 12.593 25.187 4.10247 4751.6 7.3 7.4 5.6
2 1 0 0 15.097 30.194 3.43427 3633.6 5.6 5.7 5.6
3 1 0 1 19.856 39.713 2.63336 64723.4 100.0 100.0 5.7
4 1 1 0 26.815 53.631 1.98277 28126.1 43.5 42.8 5.8
5 1 1 1 30.069 60.138 1.7852 3021.6 4.7 4.6 5.8
6 1 0 2 30.525 61.051 1.76103 20473.6 31.6 30.8 5.8
7 2 0 1 34.381 68.762 1.58398 13548.8 20.9 20.1 5.9
8 0 0 3 40.851 81.701 1.36749 2431.5 3.8 3.5 6.1
9 2 0 2 42.791 85.582 1.31668 8550.6 13.2 12.3 6.1
10 1 0 3 44.752 89.504 1.27047 1784.1 2.8 2.5 6.2
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)
|