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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GALLITE
2, t-chalcopyrite, syn, f-chalcopyrite, sf-proper chalcopyrite, g-chalcopyrite
CuGaS(2)
Tetragonal I 4(-)2d Z = 4
I4(-)2d
23 .10 .9
Ref.Str.:
Brandt G., Rauber A., Schneider J. (1973)
* Solid State Comm. 12 (1973) 481-483
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.351 alpha = 90.0
b = 5.351 beta = 90.0
c = 10.48 gamma = 90.0
Unit cell volume (cub. angs.) = 300.08
Molar volume ( cub.cm/mol.) = 45.19
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 Cu = 1.00
2 0.0 0.0 0.5 0.0 Ga = 1.00
3 0.272 0.25 0.125 0.0 S = 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 0.0 0.0 0.5
3 3 0.272 0.25 0.125
4 3 0.25 0.728 0.875
5 3 0.728 0.75 0.125
6 3 0.75 0.272 0.875
7 1 0.5 0.5 0.5
8 2 0.5 0.5 0.0
9 3 0.228 0.25 0.625
10 3 0.25 0.772 0.375
11 3 0.772 0.75 0.625
12 3 0.75 0.228 0.375
13 1 0.0 0.5 0.25
14 2 0.0 0.5 0.75
15 1 0.5 0.0 0.75
16 2 0.5 0.0 0.25
X-ray density (g/cm cub.) = 4.37
MU (1/cm) = 307.701 Mass attenuation coefficient (cm**2/g) = 70.449
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.36 4
2.3715 3
2.3715 3
2.3715 3
2.3715 3
2 Ga 2.928 4
2.2348 3
2.2348 3
2.2348 3
2.2348 3
3 S 4.368 12
3.6634 3
3.8315 3
3.6211 3
3.6211 3
3.9537 3
3.9537 3
3.6634 3
3.8315 3
3.8315 3
3.6634 3
3.6634 3
3.8315 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 1 0 1 10.818 21.636 0.105 53.87 8 10.5 52.9
2 1 1 0 13.674 27.348 0.132 32.95 4 0.0 0.0
3 1 1 2 16.953 33.906 0.163 20.77 8 231.0 9841.0
4 1 0 3 17.805 35.61 0.171 18.66 8 6.7 7.3
5 2 0 0 19.531 39.062 0.187 15.22 4 114.1 879.8
6 0 0 4 19.962 39.924 0.191 14.5 2 112.3 406.0
7 2 0 2 22.047 44.095 0.21 11.61 8 1.6 0.3
8 2 1 1 22.544 45.088 0.214 11.04 16 14.0 38.3
9 2 1 3 26.941 53.881 0.253 7.36 16 11.1 16.0
10 1 0 5 27.279 54.557 0.256 7.16 8 8.4 4.5
11 2 2 0 28.216 56.431 0.264 6.63 4 260.3 1995.7
12 2 0 4 28.544 57.087 0.267 6.46 8 260.7 3900.2
13 3 0 1 30.576 61.152 0.284 5.53 8 18.7 17.1
14 3 1 0 31.911 63.822 0.295 5.04 8 2.7 0.3
15 3 1 2 33.744 67.487 0.311 4.47 16 187.9 2803.3
16 3 0 3 34.268 68.535 0.315 4.33 8 9.8 3.7
17 1 1 6 34.335 68.669 0.315 4.31 8 187.6 1348.1
18 2 1 5 34.562 69.123 0.317 4.25 16 9.6 7.0
19 2 2 4 35.674 71.347 0.326 3.99 8 104.9 390.0
20 3 2 1 37.496 74.992 0.34 3.63 16 12.8 10.6
21 2 0 6 37.703 75.405 0.342 3.59 8 1.3 0.1
22 1 0 7 38.345 76.689 0.347 3.49 8 0.3 0.0
23 3 1 4 38.996 77.991 0.352 3.39 16 2.5 0.4
24 3 2 3 40.907 81.813 0.366 3.15 16 20.5 23.6
25 3 0 5 41.184 82.367 0.368 3.12 8 7.9 1.7
26 4 0 0 41.961 83.923 0.374 3.04 4 220.4 656.4
27 0 0 8 43.062 86.125 0.382 2.95 2 222.7 325.0
28 4 0 2 43.636 87.272 0.386 2.91 8 4.8 0.6
29 4 1 1 43.985 87.97 0.388 2.89 16 16.8 14.4
30 2 1 7 44.808 89.616 0.394 2.84 16 13.2 8.8
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 2 16.953 33.906 3.06759 9841.0 100.0 100.0 5.7
2 2 0 0 19.531 39.062 2.6755 879.8 8.9 8.9 5.7
3 0 0 4 19.962 39.924 2.62 406.0 4.1 4.1 5.7
4 2 2 0 28.216 56.431 1.89186 1995.7 20.3 19.8 5.8
5 2 0 4 28.544 57.087 1.87193 3900.2 39.6 38.6 5.8
6 3 1 2 33.744 67.487 1.61026 2803.3 28.5 27.3 5.9
7 1 1 6 34.335 68.669 1.58585 1348.1 13.7 13.1 5.9
8 2 2 4 35.674 71.347 1.53379 390.0 4.0 3.8 5.9
9 4 0 0 41.961 83.923 1.33775 656.4 6.7 6.2 6.1
10 0 0 8 43.062 86.125 1.31 325.0 3.3 3.0 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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