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
5, t-chalcopyrite, analogue
Ag(3)Ga(3)SiSe(8)
Tetragonal I 4(-)2d Z = 1
R =0.0315 NR =293
24 .4 .19
Ref.Str.:
Mei Dajiang, Gong Pifu, Lin Zheshuai, Feng Kai, Yao Jiyong, Huang Fuqiang,
Wu Yicheng (2014) * Cryst. Eng. Comm., 16, 6836
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.9041 alpha = 90.0
b = 5.9041 beta = 90.0
c = 10.499 gamma = 90.0
Unit cell volume (cub. angs.) = 365.98
Molar volume ( cub.cm/mol.) = 220.44
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 = 0.75, Ag = 0.0
2 0.0 0.0 0.5 0.0 Ga = 0.75, Si = 0.25
3 0.278 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 0.278 0.25 0.125
4 3 0.25 0.722 0.875
5 3 0.722 0.75 0.125
6 3 0.75 0.278 0.875
7 1 0.5 0.5 0.5
8 2 0.5 0.5 0.0
9 3 0.222 0.25 0.625
10 3 0.25 0.778 0.375
11 3 0.778 0.75 0.625
12 3 0.75 0.222 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.) = 5.41
MU (1/cm) = 884.173 Mass attenuation coefficient (cm**2/g) = 163.461
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ag ,Ag 3.672 4
2.5681 3
2.5681 3
2.5681 3
2.5681 3
2 Ga ,Si 3.06 4
2.3704 3
2.3704 3
2.3704 3
2.3704 3
3 Se 4.632 12
3.8317 3
4.0786 3
3.9478 3
3.9478 3
4.415 3
4.415 3
3.8317 3
4.0786 3
4.0786 3
3.8317 3
3.8317 3
4.0786 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 10.009 20.019 0.097 63.29 8 1.7 1.1
2 1 1 0 12.372 24.743 0.12 40.7 4 0.0 0.0
3 1 1 2 15.887 31.774 0.153 23.9 8 312.9 13977.8
4 1 0 3 17.284 34.568 0.166 19.91 8 42.4 213.5
5 2 0 0 17.638 35.275 0.169 19.05 4 10.9 6.8
6 0 0 4 19.924 39.849 0.19 14.56 2 17.0 6.3
7 2 0 2 20.342 40.684 0.194 13.9 8 6.7 3.7
8 2 1 1 20.445 40.89 0.195 13.75 16 55.1 498.9
9 2 1 3 25.11 50.22 0.237 8.64 16 35.2 127.9
10 2 2 0 25.372 50.745 0.24 8.44 4 377.7 3595.4
11 1 0 5 26.879 53.759 0.253 7.4 8 36.5 59.0
12 2 0 4 27.129 54.259 0.255 7.25 8 375.1 6089.4
13 3 0 1 27.543 55.085 0.258 7.0 8 68.6 197.1
14 3 1 0 28.625 57.251 0.268 6.42 8 11.8 5.3
15 3 1 2 30.562 61.125 0.284 5.54 16 247.7 4060.7
16 3 0 3 31.428 62.856 0.291 5.21 8 29.9 27.8
17 2 1 5 32.974 65.947 0.304 4.69 16 32.0 57.3
18 2 2 4 33.195 66.39 0.306 4.63 8 5.2 0.7
19 3 2 1 33.562 67.124 0.309 4.52 16 43.2 100.9
20 1 1 6 33.659 67.319 0.31 4.49 8 246.5 1630.8
21 3 1 4 36.009 72.019 0.329 3.92 16 10.8 5.5
22 2 0 6 36.457 72.914 0.332 3.83 8 5.5 0.7
23 3 2 3 37.09 74.18 0.337 3.7 16 68.1 205.1
24 4 0 0 37.3 74.601 0.339 3.66 4 315.6 1089.7
25 1 0 7 37.974 75.948 0.344 3.55 8 0.7 0.0
26 3 0 5 38.529 77.058 0.348 3.46 8 28.0 16.2
27 4 0 2 39.013 78.025 0.352 3.39 8 20.7 8.6
28 4 1 1 39.082 78.163 0.352 3.38 16 56.2 127.3
29 3 3 0 39.997 79.995 0.359 3.26 4 0.0 0.0
30 3 3 2 41.679 83.357 0.372 3.07 8 210.5 812.4
31 4 1 3 42.447 84.894 0.377 3.0 16 62.0 137.9
32 4 2 0 42.65 85.3 0.379 2.98 8 7.7 1.1
33 0 0 8 42.966 85.931 0.381 2.96 2 316.4 442.0
34 2 1 7 43.304 86.607 0.383 2.93 16 41.3 59.8
35 3 2 5 43.844 87.688 0.387 2.89 16 63.6 139.8
36 4 0 4 44.046 88.093 0.389 2.88 8 2.2 0.1
37 4 2 2 44.316 88.632 0.391 2.87 16 14.5 7.2
38 3 1 6 44.473 88.947 0.392 2.86 16 211.5 1526.0
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 15.887 31.774 3.2675 13977.8 100.0 100.0 5.6
2 1 0 3 17.284 34.568 3.01052 213.5 1.5 1.5 5.7
3 2 1 1 20.445 40.89 2.56066 498.9 3.6 3.5 5.7
4 2 2 0 25.372 50.745 2.08741 3595.4 25.7 25.2 5.8
5 2 0 4 27.129 54.259 1.96153 6089.4 43.6 42.5 5.8
6 3 0 1 27.543 55.085 1.93434 197.1 1.4 1.4 5.8
7 3 1 2 30.562 61.125 1.75909 4060.7 29.1 28.1 5.8
8 1 1 6 33.659 67.319 1.61381 1630.8 11.7 11.2 5.9
9 3 2 3 37.09 74.18 1.48317 205.1 1.5 1.4 6.0
10 4 0 0 37.3 74.601 1.47603 1089.7 7.8 7.4 6.0
11 3 3 2 41.679 83.357 1.34515 812.4 5.8 5.4 6.1
12 0 0 8 42.966 85.931 1.31237 442.0 3.2 2.9 6.1
13 3 2 5 43.844 87.688 1.29128 139.8 1.0 0.9 6.2
14 3 1 6 44.473 88.947 1.27674 1526.0 10.9 10.0 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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