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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SPINEL
111, t-spinel, analogue
Zn(2)GeO(4)
Cubic F d3m Z = 8
Fd3m
3 .12 .18
Ref.Str.:
Kanzaki M. (2018)
* J. Mineral. Petrol. Sciences, 113, 41-46
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.3544 alpha = 90.0
b = 8.3544 beta = 90.0
c = 8.3544 gamma = 90.0
Unit cell volume (cub. angs.) = 583.1
Molar volume ( cub.cm/mol.) = 43.9
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 Zn = 1.00
2 0.625 0.625 0.625 0.0 Zn = 0.5 , Ge = 0.5
3 0.3861 0.3861 0.3861 0.0 O = 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 0.625 0.625 0.625
3 3 0.3861 0.3861 0.3861
4 1 0.75 0.75 0.25
5 1 0.0 0.5 0.5
6 1 0.25 0.75 0.75
7 2 0.125 0.375 0.875
8 2 0.375 0.875 0.125
9 2 0.875 0.125 0.375
10 3 0.3639 0.1361 0.6361
11 3 0.6139 0.1139 0.8861
12 3 0.6361 0.3639 0.1361
13 1 0.75 0.25 0.75
14 1 0.5 0.0 0.5
15 2 0.125 0.875 0.375
16 2 0.875 0.375 0.125
17 2 0.375 0.125 0.875
18 3 0.3639 0.6361 0.1361
19 3 0.1139 0.6139 0.8861
20 3 0.1361 0.3639 0.6361
21 1 0.25 0.25 0.25
22 1 0.5 0.5 0.0
23 2 0.375 0.375 0.625
24 2 0.375 0.625 0.375
25 2 0.125 0.625 0.125
26 2 0.875 0.625 0.875
27 2 0.125 0.125 0.625
28 2 0.625 0.375 0.375
29 2 0.625 0.125 0.125
30 2 0.625 0.875 0.875
31 2 0.875 0.875 0.625
32 3 0.6139 0.6139 0.3861
33 3 0.1361 0.8639 0.1361
34 3 0.8861 0.3861 0.8861
35 3 0.6361 0.8639 0.6361
36 3 0.8861 0.8861 0.3861
37 3 0.8639 0.1361 0.1361
38 3 0.3861 0.8861 0.8861
39 3 0.8639 0.6361 0.6361
40 3 0.1139 0.1139 0.3861
41 3 0.3861 0.6139 0.6139
42 3 0.6139 0.3861 0.6139
43 3 0.1361 0.6361 0.3639
44 3 0.8639 0.3639 0.3639
45 3 0.1139 0.3861 0.1139
46 3 0.8861 0.6139 0.1139
47 3 0.3639 0.3639 0.8639
48 3 0.6361 0.6361 0.8639
49 3 0.6139 0.8861 0.1139
50 3 0.3861 0.1139 0.1139
51 3 0.3639 0.8639 0.3639
52 3 0.6361 0.1361 0.3639
53 3 0.8639 0.8639 0.8639
54 3 0.1361 0.1361 0.8639
55 3 0.8861 0.1139 0.6139
56 3 0.1139 0.8861 0.6139
X-ray density (g/cm cub.) = 6.09
MU (1/cm) = 25.944 Mass attenuation coefficient (cm**2/g) = 4.261
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 2.628 4
1.969 3
1.969 3
1.969 3
1.969 3
2 Zn ,Ge 2.628 6
2.0004 3
2.0004 3
2.0004 3
2.0004 3
2.0004 3
2.0004 3
3 O 3.264 12
2.9595 3
2.9595 3
2.9595 3
2.9595 3
2.6921 3
3.2153 3
2.6921 3
2.6921 3
2.9595 3
3.2153 3
3.2153 3
2.9595 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 1 1 10.687 21.374 0.104 55.25 8 95.5 1185.0
2 2 2 0 17.627 35.255 0.169 19.07 12 207.0 2883.2
3 1 1 3 20.799 41.598 0.198 13.23 24 330.9 10221.0
4 2 2 2 21.77 43.54 0.207 11.94 8 223.4 1401.9
5 4 0 0 25.357 50.714 0.239 8.45 6 346.3 1788.7
6 3 3 1 27.819 55.639 0.261 6.85 24 32.2 50.2
7 4 2 0 28.608 57.215 0.268 6.43 24 0.0 0.0
8 2 2 4 31.635 63.27 0.293 5.13 24 165.3 989.8
9 1 1 5 33.802 67.604 0.311 4.45 24 313.5 3089.7
10 3 3 3 33.802 67.604 0.311 4.45 8 245.6 632.2
11 4 4 0 37.276 74.551 0.339 3.67 12 585.1 4432.8
12 5 3 1 39.302 78.604 0.354 3.35 48 61.3 177.8
13 4 4 2 39.97 79.941 0.359 3.26 24 8.1 1.5
14 6 2 0 42.62 85.241 0.379 2.98 24 139.0 407.2
15 3 3 5 44.594 89.187 0.392 2.85 24 245.6 1213.0
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 1 10.687 21.374 4.82339 1185.0 11.6 11.8 5.6
2 2 2 0 17.627 35.255 2.95371 2883.2 28.2 28.4 5.7
3 1 1 3 20.799 41.598 2.51893 10221.0 100.0 100.0 5.7
4 2 2 2 21.77 43.54 2.4117 1401.9 13.7 13.7 5.7
5 4 0 0 25.357 50.714 2.08859 1788.7 17.5 17.3 5.8
6 2 2 4 31.635 63.27 1.70533 989.8 9.7 9.4 5.9
7 1 1 5 33.802 67.604 1.6078 3721.9 36.4 35.2 5.9
8 4 4 0 37.276 74.551 1.47686 4432.8 43.4 41.3 6.0
9 5 3 1 39.302 78.604 1.41214 177.8 1.7 1.6 6.0
10 6 2 0 42.62 85.241 1.32094 407.2 4.0 3.7 6.1
11 3 3 5 44.594 89.187 1.27403 1213.0 11.9 10.9 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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