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
4, t-chalcopyrite, analogue
AgGaS(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: $Ag1 Ga1 S2$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.754 alpha = 90.0
b = 5.754 beta = 90.0
c = 10.295 gamma = 90.0
Unit cell volume (cub. angs.) = 340.85
Molar volume ( cub.cm/mol.) = 51.33
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 Cu = 1.00
2 0.0 0.0 0.5 0.0 Ga = 1.00
3 0.304 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 0.304 0.25 0.125
4 3 0.25 0.696 0.875
5 3 0.696 0.75 0.125
6 3 0.75 0.304 0.875
7 1 0.5 0.5 0.5
8 2 0.5 0.5 0.0
9 3 0.196 0.25 0.625
10 3 0.25 0.804 0.375
11 3 0.804 0.75 0.625
12 3 0.75 0.196 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.) = 3.85
MU (1/cm) = 270.891 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
2.6048 3
2.6048 3
2.6048 3
2.6048 3
2 Ga 2.928 4
2.2354 3
2.2354 3
2.2354 3
2.2354 3
3 S 4.368 10
3.6478 3
4.1088 3
3.6558 3
3.6558 3
3.6478 3
4.1088 3
4.1088 3
3.6478 3
3.6478 3
4.1088 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 10.258 20.516 0.1 60.15 8 21.9 198.8
2 1 1 0 12.7 25.399 0.123 38.52 4 0.0 0.0
3 1 1 2 16.273 32.547 0.157 22.69 8 231.1 8343.9
4 1 0 3 17.667 35.334 0.17 18.98 8 16.0 33.3
5 2 0 0 18.113 36.227 0.174 17.97 4 122.9 934.8
6 0 0 4 20.336 40.673 0.194 13.91 2 112.2 301.7
7 2 0 2 20.865 41.73 0.199 13.13 8 9.9 8.8
8 2 1 1 20.995 41.991 0.2 12.95 16 32.1 184.1
9 2 1 3 25.751 51.503 0.243 8.16 16 27.5 85.1
10 2 2 0 26.083 52.167 0.246 7.93 4 252.8 1743.4
11 1 0 5 27.477 54.954 0.258 7.04 8 16.0 12.4
12 2 0 4 27.795 55.589 0.261 6.86 8 256.0 3096.5
13 3 0 1 28.319 56.637 0.265 6.57 8 36.0 58.6
14 3 1 0 29.444 58.888 0.275 6.02 8 15.8 10.3
15 3 1 2 31.425 62.85 0.291 5.21 16 187.6 2525.7
16 3 0 3 32.293 64.586 0.299 4.91 8 26.8 24.3
17 2 1 5 33.805 67.609 0.311 4.45 16 23.5 33.9
18 2 2 4 34.086 68.173 0.313 4.38 8 119.5 430.6
19 1 1 6 34.455 68.91 0.316 4.28 8 186.2 1021.1
20 3 2 1 34.554 69.107 0.317 4.25 16 33.7 66.6
21 3 1 4 37.015 74.029 0.337 3.72 16 14.3 10.4
22 2 0 6 37.371 74.741 0.339 3.65 8 7.5 1.4
23 3 2 3 38.179 76.359 0.346 3.51 16 39.7 76.4
24 4 0 0 38.448 76.895 0.348 3.47 4 207.2 513.4
25 1 0 7 38.883 77.766 0.351 3.41 8 6.1 0.9
26 3 0 5 39.594 79.187 0.356 3.31 8 23.1 12.2
27 4 0 2 40.212 80.425 0.361 3.23 8 26.0 15.0
28 4 1 1 40.301 80.601 0.362 3.22 16 32.7 47.5
29 3 3 0 41.263 82.526 0.369 3.11 4 0.0 0.0
30 3 3 2 43.002 86.004 0.381 2.95 8 162.1 534.6
31 4 1 3 43.781 87.563 0.387 2.9 16 35.1 49.3
32 0 0 8 44.032 88.065 0.389 2.88 2 220.6 241.4
33 4 2 0 44.043 88.085 0.389 2.88 8 125.3 311.5
34 2 1 7 44.468 88.935 0.392 2.86 16 25.7 25.9
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 10.258 20.516 5.02273 198.8 2.4 2.4 5.6
2 1 1 2 16.273 32.547 3.19198 8343.9 100.0 100.0 5.6
3 2 0 0 18.113 36.227 2.877 934.8 11.2 11.2 5.7
4 0 0 4 20.336 40.673 2.57375 301.7 3.6 3.6 5.7
5 2 1 1 20.995 41.991 2.49646 184.1 2.2 2.2 5.7
6 2 1 3 25.751 51.503 2.05875 85.1 1.0 1.0 5.8
7 2 2 0 26.083 52.167 2.03435 1743.4 20.9 20.5 5.8
8 2 0 4 27.795 55.589 1.9182 3096.5 37.1 36.2 5.8
9 3 1 2 31.425 62.85 1.71555 2525.7 30.3 29.2 5.9
10 2 2 4 34.086 68.173 1.59599 430.6 5.2 4.9 5.9
11 1 1 6 34.455 68.91 1.581 1021.1 12.2 11.7 5.9
12 4 0 0 38.448 76.895 1.4385 513.4 6.2 5.8 6.0
13 3 3 2 43.002 86.004 1.31147 534.6 6.4 5.9 6.1
14 4 2 0 44.043 88.085 1.28663 552.9 6.6 6.1 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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