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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GERMANIUM
4
Ge
Cubic F 4(-)3m Z = 64
R =0.0823 NR =123
24 .8 .20
Ref.Str.:
Herrero A.G., Hammoudi L., Kars M., Roisnel Th., Otero-Diaz L.C. (2017)
* Acta Cryst., E73, 654-657
L: $Ge0.9375 Sb0.0725$
R: ATOMIC. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.276 alpha = 90.0
b = 11.276 beta = 90.0
c = 11.276 gamma = 90.0
Unit cell volume (cub. angs.) = 1433.72
Molar volume ( cub.cm/mol.) = 13.49
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1248 0.1248 0.3752 0.0 Ge = 1.00
2 0.25 0.25 0.5 0.0 Ge = 1.00
3 0.8753 0.8753 0.8753 0.0 Ge = 1.00
4 0.0 0.0 0.5 0.0 Ge = 1.00
5 0.75 0.75 0.75 0.0 Sb = 0.16, Sb = 0.0
6 0.0 0.0 0.0 0.0 Sb = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1248 0.1248 0.3752
2 2 0.25 0.25 0.5
3 3 0.8753 0.8753 0.8753
4 4 0.0 0.0 0.5
5 5 0.75 0.75 0.75
6 6 0.0 0.0 0.0
7 1 0.3752 0.8752 0.8752
8 2 0.25 0.75 0.0
9 3 0.6247 0.1247 0.3753
10 4 0.5 0.0 0.0
11 5 0.75 0.25 0.25
12 6 0.5 0.0 0.5
13 1 0.8752 0.6248 0.1248
14 2 0.75 0.75 0.0
15 3 0.1247 0.3753 0.6247
16 4 0.0 0.5 0.0
17 5 0.25 0.25 0.75
18 6 0.0 0.5 0.5
19 1 0.6248 0.3752 0.6248
20 2 0.75 0.25 0.5
21 3 0.3753 0.6247 0.1247
22 4 0.5 0.5 0.5
23 5 0.25 0.75 0.25
24 6 0.5 0.5 0.0
25 1 0.8752 0.3752 0.8752
26 2 0.75 0.25 0.0
27 3 0.1247 0.6247 0.3753
28 1 0.6248 0.8752 0.1248
29 3 0.3753 0.1247 0.6247
30 1 0.3752 0.6248 0.6248
31 2 0.25 0.75 0.5
32 3 0.6247 0.3753 0.1247
33 1 0.8752 0.8752 0.3752
34 2 0.75 0.75 0.5
35 3 0.1247 0.1247 0.8753
36 1 0.6248 0.1248 0.8752
37 3 0.3753 0.8753 0.3753
38 1 0.1248 0.3752 0.1248
39 2 0.25 0.25 0.0
40 3 0.8753 0.6247 0.6247
41 1 0.1248 0.6248 0.8752
42 3 0.8753 0.3753 0.3753
43 1 0.3752 0.1248 0.1248
44 3 0.6247 0.8753 0.6247
45 1 0.3752 0.3752 0.3752
46 3 0.6247 0.6247 0.8753
47 1 0.8752 0.1248 0.6248
48 3 0.1247 0.8753 0.1247
49 1 0.1248 0.8752 0.6248
50 3 0.8753 0.1247 0.1247
51 1 0.6248 0.6248 0.3752
52 3 0.3753 0.3753 0.8753
53 2 0.25 0.5 0.25
54 2 0.5 0.25 0.25
55 2 0.75 0.0 0.25
56 2 0.0 0.25 0.75
57 2 0.75 0.0 0.75
58 2 0.0 0.75 0.75
59 2 0.25 0.5 0.75
60 2 0.5 0.75 0.25
61 2 0.25 0.0 0.75
62 2 0.0 0.75 0.25
63 2 0.75 0.5 0.25
64 2 0.5 0.25 0.75
65 2 0.75 0.5 0.75
66 2 0.5 0.75 0.75
67 2 0.25 0.0 0.25
68 2 0.0 0.25 0.25
X-ray density (g/cm cub.) = 5.7
MU (1/cm) = 558.141 Mass attenuation coefficient (cm**2/g) = 97.954
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ge 4.164 16
2.4426 2
2.4366 4
3.9867 3
3.9867 3
3.979 1
3.9867 3
3.9943 1
3.9867 3
3.9943 1
3.9943 1
3.979 1
3.9867 3
3.979 1
3.9867 3
2.4429 2
2.4429 2
2 Ge 4.164 17
2.4426 1
3.9867 4
3.9867 6
2.4437 3
2.8195 5
3.9867 6
3.9867 4
2.4437 3
2.4426 1
3.986 2
3.986 2
3.987 2
3.987 2
3.987 2
3.987 2
3.9863 2
3.9863 2
3 Ge 4.164 17
2.4478 5
2.4349 6
3.9867 1
2.4435 2
3.9867 1
3.9761 3
3.9867 1
3.9972 3
3.9867 1
3.9972 3
3.9972 3
3.9867 1
3.9761 3
3.9867 1
3.9761 3
2.4435 2
2.4435 2
4 Ge 4.164 16
2.4366 1
3.9867 2
3.9867 2
3.9867 2
2.4366 1
3.9867 2
2.4366 1
2.4366 1
3.9867 2
3.9867 2
3.9867 2
3.9867 2
3.9867 2
3.9867 2
3.9867 2
3.9867 2
5 Sb ,Sb 4.992 30
2.4478 3
4.8827 4
4.8827 6
4.674 1
4.8827 4
4.8827 6
4.674 1
2.819 2
4.8827 4
4.8827 6
4.674 1
4.8827 4
4.8827 6
4.674 1
4.674 1
4.674 1
4.674 1
2.8195 2
4.674 1
2.4478 3
4.674 1
2.4478 3
2.4478 3
4.674 1
4.674 1
4.674 1
2.819 2
2.819 2
2.8195 2
2.8195 2
6 Sb 4.992 32
4.6756 1
2.4349 3
4.8827 5
4.6756 1
3.9867 2
4.8827 5
4.6756 1
3.9867 2
4.8827 5
4.8827 5
4.6756 1
3.9867 2
4.6756 1
4.6756 1
2.4349 3
4.6756 1
4.6756 1
3.9867 2
4.6756 1
4.6756 1
4.6756 1
2.4349 3
4.6756 1
2.4349 3
3.9867 2
3.9867 2
3.9867 2
3.9867 2
3.9867 2
3.9867 2
3.9867 2
3.9867 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 1 6.795 13.59 0.077 139.9 8 82.7 372.4
2 2 0 0 7.852 15.705 0.089 104.2 6 47.8 69.6
3 2 2 0 11.14 22.281 0.125 50.68 12 101.6 305.7
4 1 1 3 13.095 26.19 0.147 36.11 24 75.9 242.6
5 2 2 2 13.688 27.376 0.154 32.87 8 1215.2 18891.8
6 4 0 0 15.858 31.715 0.177 24.0 6 94.7 62.9
7 3 3 1 17.323 34.647 0.193 19.81 24 71.0 116.5
8 4 2 0 17.788 35.576 0.198 18.7 24 36.2 28.7
9 2 2 4 19.552 39.103 0.217 15.18 24 89.7 142.7
10 1 1 5 20.791 41.582 0.23 13.24 24 67.2 69.9
11 3 3 3 20.791 41.582 0.23 13.24 8 68.0 23.8
12 4 4 0 22.732 45.465 0.251 10.83 12 1533.4 14868.0
13 5 3 1 23.837 47.674 0.262 9.73 48 64.7 95.1
14 4 4 2 24.197 48.393 0.266 9.4 24 38.2 16.0
15 6 0 0 24.197 48.393 0.266 9.4 6 28.0 2.2
16 6 2 0 25.597 51.194 0.28 8.27 24 81.9 64.9
17 3 3 5 26.612 53.224 0.291 7.57 24 62.2 34.2
18 2 2 6 26.944 53.889 0.294 7.36 24 984.2 8324.4
19 4 4 4 28.247 56.494 0.307 6.61 8 79.1 16.1
20 1 1 7 29.199 58.398 0.317 6.14 24 59.9 25.7
21 5 5 1 29.199 58.398 0.317 6.14 24 60.4 26.2
22 6 4 0 29.512 59.023 0.32 5.99 24 40.4 11.4
23 6 4 2 30.744 61.487 0.332 5.47 48 76.7 75.1
24 5 5 3 31.649 63.297 0.341 5.13 24 58.0 20.2
25 7 3 1 31.649 63.297 0.341 5.13 48 58.6 41.2
26 8 0 0 33.127 66.253 0.355 4.65 6 1308.4 2321.9
27 3 3 7 33.997 67.995 0.363 4.4 24 56.3 16.3
28 4 4 6 34.285 68.57 0.366 4.32 24 25.3 3.2
29 8 2 0 34.285 68.57 0.366 4.32 24 34.0 5.8
30 2 2 8 35.425 70.851 0.376 4.05 24 72.9 25.1
31 6 6 0 35.425 70.851 0.376 4.05 12 72.5 12.4
32 5 5 5 36.27 72.54 0.384 3.86 8 54.8 4.5
33 7 5 1 36.27 72.54 0.384 3.86 48 55.4 27.7
34 6 6 2 36.55 73.1 0.387 3.81 24 850.6 3215.9
35 8 4 0 37.662 75.323 0.397 3.6 24 70.8 21.1
36 1 1 9 38.488 76.975 0.404 3.47 24 54.4 12.0
37 7 5 3 38.488 76.975 0.404 3.47 48 54.0 23.6
38 8 4 2 38.762 77.524 0.406 3.42 48 28.6 6.6
39 6 6 4 39.853 79.706 0.416 3.27 24 69.2 18.3
40 9 3 1 40.666 81.332 0.423 3.18 48 52.8 20.7
41 4 4 8 42.014 84.028 0.434 3.04 24 1148.6 4678.1
42 3 3 9 42.819 85.639 0.441 2.97 24 52.1 9.4
43 5 5 7 42.819 85.639 0.441 2.97 24 52.1 9.4
44 7 7 1 42.819 85.639 0.441 2.97 24 51.7 9.3
45 8 6 0 43.088 86.175 0.443 2.95 24 24.1 2.0
46 10 0 0 43.088 86.175 0.443 2.95 6 39.4 1.3
47 8 6 2 44.158 88.317 0.452 2.87 48 66.9 30.0
48 10 2 0 44.158 88.317 0.452 2.87 24 66.5 14.8
49 7 7 3 44.961 89.921 0.459 2.83 24 51.7 8.8
50 9 5 1 44.961 89.921 0.459 2.83 48 50.6 17.0
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 1 6.795 13.59 6.5102 372.4 2.0 2.0 5.6
2 2 2 0 11.14 22.281 3.98667 305.7 1.6 1.6 5.6
3 1 1 3 13.095 26.19 3.39984 242.6 1.3 1.3 5.6
4 2 2 2 13.688 27.376 3.2551 18891.8 100.0 100.0 5.6
5 4 4 0 22.732 45.465 1.99333 14868.0 78.7 77.4 5.7
6 2 2 6 26.944 53.889 1.69992 8324.4 44.1 42.9 5.8
7 8 0 0 33.127 66.253 1.4095 2321.9 12.3 11.7 5.9
8 6 6 2 36.55 73.1 1.29345 3215.9 17.0 16.1 6.0
9 4 4 8 42.014 84.028 1.15085 4678.1 24.8 22.8 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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