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
6, t-chalcopyrite, analogue
Ag(Ga,In)Se(2)
Tetragonal I 4(-)2d Z = 1
I4(-)2d
24 .4 .19
Ref.Str.:
Marenkin S.F., Rybakov V.B., Kuz'micheva G.M., Shcherbakov S.I.,
Shevyrdyaeva G.S., Chizhikov V.I., Panyutin V.L. (2003)
* Neorgan. Materialy, 39, 1193-1199
L: $Ag1 Ga3+0.665 In3+0.335 Se2$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.0138 alpha = 90.0
b = 6.0138 beta = 90.0
c = 11.1238 gamma = 90.0
Unit cell volume (cub. angs.) = 402.3
Molar volume ( cub.cm/mol.) = 242.32
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 Ag = 1.00
2 0.0 0.0 0.5 0.0 Ga = 0.67, In = 0.34
3 0.2737 0.25 0.125 0.0 Se = 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 0.2737 0.25 0.125
4 3 0.25 0.7263 0.875
5 3 0.7263 0.75 0.125
6 3 0.75 0.2737 0.875
7 1 0.5 0.5 0.5
8 2 0.5 0.5 0.0
9 3 0.2263 0.25 0.625
10 3 0.25 0.7737 0.375
11 3 0.7737 0.75 0.625
12 3 0.75 0.2263 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.) = 5.79
MU (1/cm) = 1162.416 Mass attenuation coefficient (cm**2/g) = 200.869
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ag 3.672 4
2.6274 3
2.6274 3
2.6274 3
2.6274 3
2 Ga ,In 3.876 4
2.4588 3
2.4588 3
2.4588 3
2.4588 3
3 Se 4.632 12
3.9948 3
4.2039 3
4.0558 3
4.0558 3
4.4585 3
4.4585 3
3.9948 3
4.2039 3
4.2039 3
3.9948 3
3.9948 3
4.2039 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 9.734 19.469 0.095 67.04 8 8.5 24.2
2 1 1 0 12.142 24.285 0.118 42.33 4 0.0 0.0
3 1 1 2 15.354 30.707 0.148 25.73 8 374.0 17789.4
4 1 0 3 16.463 32.926 0.158 22.13 8 42.4 197.1
5 2 0 0 17.306 34.611 0.166 19.85 4 63.7 199.1
6 0 0 4 18.762 37.524 0.18 16.63 2 57.9 68.8
7 2 0 2 19.765 39.529 0.189 14.82 8 4.8 1.7
8 2 1 1 20.009 40.017 0.191 14.42 16 51.4 376.1
9 2 1 3 24.259 48.517 0.23 9.35 16 31.0 88.7
10 2 2 0 24.878 49.756 0.235 8.83 4 453.0 4478.2
11 1 0 5 25.384 50.767 0.24 8.43 8 36.6 55.9
12 2 0 4 25.983 51.967 0.245 8.0 8 450.8 8031.8
13 3 0 1 26.961 53.923 0.253 7.35 8 63.9 148.4
14 3 1 0 28.056 56.113 0.263 6.71 8 8.5 2.4
15 3 1 2 29.807 59.613 0.278 5.86 16 301.7 5270.9
16 3 0 3 30.48 60.96 0.284 5.57 8 21.6 12.8
17 2 1 5 31.452 62.903 0.292 5.2 16 28.2 40.8
18 1 1 6 31.757 63.514 0.294 5.09 8 299.3 2253.7
19 2 2 4 31.975 63.951 0.296 5.01 8 54.8 74.4
20 3 2 1 32.838 65.676 0.303 4.73 16 34.5 55.8
21 2 0 6 34.527 69.054 0.317 4.26 8 4.0 0.3
22 3 1 4 34.736 69.472 0.319 4.21 16 7.9 2.6
23 1 0 7 35.604 71.209 0.325 4.01 8 4.7 0.4
24 3 2 3 36.017 72.034 0.329 3.92 16 62.5 151.2
25 4 0 0 36.508 73.016 0.333 3.81 4 383.6 1387.6
26 3 0 5 36.914 73.828 0.336 3.74 8 20.6 7.8
27 4 0 2 38.046 76.092 0.345 3.54 8 15.1 4.0
28 4 1 1 38.207 76.413 0.346 3.51 16 49.3 84.4
29 3 3 0 39.126 78.252 0.353 3.37 4 0.0 0.0
30 0 0 8 40.037 80.073 0.36 3.25 2 383.3 590.1
31 3 3 2 40.632 81.264 0.364 3.18 8 260.5 1066.0
32 2 1 7 40.827 81.655 0.365 3.16 16 38.8 46.9
33 4 1 3 41.223 82.445 0.368 3.11 16 56.0 96.7
34 4 2 0 41.695 83.389 0.372 3.07 8 56.8 48.9
35 3 2 5 42.086 84.172 0.375 3.03 16 58.6 102.9
36 3 1 6 42.36 84.72 0.377 3.01 16 260.0 2008.9
37 4 0 4 42.556 85.113 0.378 2.99 8 52.4 40.5
38 4 2 2 43.183 86.365 0.383 2.94 16 10.7 3.3
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 15.354 30.707 3.37817 17789.4 100.0 100.0 5.6
2 1 0 3 16.463 32.926 3.15622 197.1 1.1 1.1 5.6
3 2 0 0 17.306 34.611 3.0069 199.1 1.1 1.1 5.7
4 2 1 1 20.009 40.017 2.61413 376.1 2.1 2.1 5.7
5 2 2 0 24.878 49.756 2.1262 4478.2 25.2 24.7 5.7
6 2 0 4 25.983 51.967 2.04164 8031.8 45.1 44.2 5.8
7 3 1 2 29.807 59.613 1.79945 5270.9 29.6 28.7 5.8
8 1 1 6 31.757 63.514 1.69947 2253.7 12.7 12.2 5.9
9 4 0 0 36.508 73.016 1.50345 1387.6 7.8 7.4 6.0
10 0 0 8 40.037 80.073 1.39048 590.1 3.3 3.1 6.0
11 3 3 2 40.632 81.264 1.37356 1066.0 6.0 5.6 6.1
12 3 1 6 42.36 84.72 1.32752 2008.9 11.3 10.4 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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