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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GALLITE
3, t-chalcopyrite, analogue
CuAlS(2)
Tetragonal I 4(-)2d Z = 4
I4(-)2d
21 .11 .14
Ref.Str.:
Brandt G., Rauber A., Schneider J. (1973)
* Solid State Comm., 12 481-483
L: $Cu1 Al1 S2$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.3336 alpha = 90.0
b = 5.3336 beta = 90.0
c = 10.444 gamma = 90.0
Unit cell volume (cub. angs.) = 297.1
Molar volume ( cub.cm/mol.) = 44.74
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 Al = 1.00
3 0.268 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 0.268 0.25 0.125
4 3 0.25 0.732 0.875
5 3 0.732 0.75 0.125
6 3 0.75 0.268 0.875
7 1 0.5 0.5 0.5
8 2 0.5 0.5 0.0
9 3 0.232 0.25 0.625
10 3 0.25 0.768 0.375
11 3 0.768 0.75 0.625
12 3 0.75 0.232 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.) = 3.46
MU (1/cm) = 355.884 Mass attenuation coefficient (cm**2/g) = 102.969
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.36 4
2.3506 3
2.3506 3
2.3506 3
2.3506 3
2 Al 2.868 4
2.2391 3
2.2391 3
2.2391 3
2.2391 3
3 S 4.368 12
3.6655 3
3.8026 3
3.6382 3
3.6382 3
3.9096 3
3.9096 3
3.6655 3
3.8026 3
3.8026 3
3.6655 3
3.6655 3
3.8026 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 10.854 21.708 0.105 53.5 8 40.1 780.7
2 1 1 0 13.719 27.439 0.133 32.71 4 0.0 0.0
3 1 1 2 17.011 34.022 0.164 20.61 8 173.3 5609.9
4 1 0 3 17.868 35.735 0.172 18.52 8 51.6 447.4
5 2 0 0 19.597 39.194 0.187 15.1 4 49.5 167.5
6 0 0 4 20.034 40.068 0.191 14.38 2 48.6 76.9
7 2 0 2 22.124 44.248 0.211 11.52 8 1.1 0.1
8 2 1 1 22.622 45.244 0.215 10.95 16 51.2 519.4
9 2 1 3 27.037 54.075 0.254 7.3 16 40.8 220.3
10 1 0 5 27.38 54.759 0.257 7.1 8 48.6 151.9
11 2 2 0 28.316 56.632 0.265 6.58 4 203.4 1233.1
12 2 0 4 28.648 57.296 0.268 6.4 8 203.6 2405.3
13 3 0 1 30.687 61.374 0.285 5.49 8 55.5 153.4
14 3 1 0 32.027 64.055 0.296 5.0 8 1.8 0.2
15 3 1 2 33.869 67.738 0.312 4.43 16 139.6 1566.1
16 3 0 3 34.397 68.793 0.316 4.29 8 30.2 35.6
17 1 1 6 34.468 68.937 0.316 4.28 8 139.6 755.1
18 2 1 5 34.695 69.389 0.318 4.22 16 38.7 114.7
19 2 2 4 35.811 71.621 0.327 3.96 8 51.7 96.0
20 3 2 1 37.64 75.28 0.341 3.6 16 30.6 61.0
21 2 0 6 37.853 75.706 0.343 3.57 8 0.9 0.0
22 1 0 7 38.5 77.001 0.348 3.46 8 36.8 42.5
23 3 1 4 39.15 78.299 0.353 3.37 16 1.7 0.2
24 3 2 3 41.07 82.141 0.367 3.13 16 51.2 148.5
25 3 0 5 41.351 82.702 0.369 3.1 8 28.8 23.3
26 4 0 0 42.13 84.259 0.375 3.03 4 173.5 412.9
27 0 0 8 43.247 86.494 0.383 2.94 2 174.9 203.5
28 4 0 2 43.815 87.63 0.387 2.9 8 3.2 0.3
29 4 1 1 44.166 88.332 0.389 2.87 16 37.8 74.4
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 1 10.854 21.708 4.75004 780.7 13.9 14.1 5.6
2 1 1 2 17.011 34.022 3.05742 5609.9 100.0 100.0 5.7
3 1 0 3 17.868 35.735 2.91528 447.4 8.0 8.0 5.7
4 2 0 0 19.597 39.194 2.6668 167.5 3.0 3.0 5.7
5 0 0 4 20.034 40.068 2.611 76.9 1.4 1.4 5.7
6 2 1 1 22.622 45.244 2.32538 519.4 9.3 9.2 5.7
7 2 1 3 27.037 54.075 1.9677 220.3 3.9 3.8 5.8
8 1 0 5 27.38 54.759 1.94496 151.9 2.7 2.6 5.8
9 2 2 0 28.316 56.632 1.88571 1233.1 22.0 21.4 5.8
10 2 0 4 28.648 57.296 1.86567 2405.3 42.9 41.8 5.8
11 3 0 1 30.687 61.374 1.75265 153.4 2.7 2.6 5.8
12 3 1 2 33.869 67.738 1.60499 1566.1 27.9 26.8 5.9
13 1 1 6 34.468 68.937 1.58045 755.1 13.5 12.9 5.9
14 2 1 5 34.695 69.389 1.57143 114.7 2.0 2.0 5.9
15 2 2 4 35.811 71.621 1.52871 96.0 1.7 1.6 5.9
16 3 2 1 37.64 75.28 1.46466 61.0 1.1 1.0 6.0
17 3 2 3 41.07 82.141 1.36146 148.5 2.6 2.5 6.1
18 4 0 0 42.13 84.259 1.3334 412.9 7.4 6.8 6.1
19 0 0 8 43.247 86.494 1.3055 203.5 3.6 3.3 6.1
20 4 1 1 44.166 88.332 1.28378 74.4 1.3 1.2 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)
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