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
36, t-spinel, Ti-analogue
Mg(2)TiO(4)
Cubic * Fd3m Z = 8
*Fd3m
4 .11 .1999
Ref.Str.:
Millard R.L., Peterson R.C., Hunter B.K. (1995)
* Amer. Mineral. 80, 885-896
Reserv:
Sample RLM445. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.4418 alpha = 90.0
b = 8.4418 beta = 90.0
c = 8.4418 gamma = 90.0
Unit cell volume (cub. angs.) = 601.6
Molar volume ( cub.cm/mol.) = 45.3
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.125 0.125 0.125 0.53 Ti = 0.04, Mg = 0.96
2 0.5 0.5 0.5 0.41 Ti = 0.48, Mg = 0.52
3 0.2616 0.2616 0.2616 0.62 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.125 0.125 0.125
2 2 0.5 0.5 0.5
3 3 0.2616 0.2616 0.2616
4 1 0.875 0.875 0.875
5 3 0.7384 0.7384 0.7384
6 1 0.375 0.875 0.375
7 1 0.625 0.125 0.625
8 1 0.375 0.375 0.875
9 2 0.0 0.25 0.75
10 2 0.25 0.75 0.0
11 2 0.75 0.0 0.25
12 3 0.2384 0.0116 0.5116
13 3 0.4884 0.9884 0.7616
14 3 0.5116 0.2384 0.0116
15 1 0.625 0.625 0.125
16 1 0.875 0.375 0.375
17 1 0.125 0.625 0.625
18 3 0.7616 0.4884 0.9884
19 3 0.0116 0.5116 0.2384
20 3 0.9884 0.7616 0.4884
21 2 0.0 0.75 0.25
22 2 0.75 0.25 0.0
23 2 0.25 0.0 0.75
24 3 0.2384 0.5116 0.0116
25 3 0.9884 0.4884 0.7616
26 3 0.0116 0.2384 0.5116
27 3 0.7616 0.9884 0.4884
28 3 0.5116 0.0116 0.2384
29 3 0.4884 0.7616 0.9884
30 2 0.25 0.25 0.5
31 2 0.25 0.5 0.25
32 2 0.0 0.5 0.0
33 2 0.75 0.5 0.75
34 2 0.0 0.0 0.5
35 2 0.5 0.25 0.25
36 2 0.5 0.0 0.0
37 2 0.5 0.75 0.75
38 2 0.75 0.75 0.5
39 3 0.4884 0.4884 0.2616
40 3 0.0116 0.7384 0.0116
41 3 0.7616 0.2616 0.7616
42 3 0.5116 0.7384 0.5116
43 3 0.7616 0.7616 0.2616
44 3 0.7384 0.0116 0.0116
45 3 0.2616 0.7616 0.7616
46 3 0.7384 0.5116 0.5116
47 3 0.9884 0.9884 0.2616
48 3 0.0116 0.0116 0.7384
49 3 0.4884 0.2616 0.4884
50 3 0.2384 0.7384 0.2384
51 3 0.9884 0.2616 0.9884
52 3 0.2384 0.2384 0.7384
53 3 0.2616 0.4884 0.4884
54 3 0.7384 0.2384 0.2384
55 3 0.2616 0.9884 0.9884
56 3 0.5116 0.5116 0.7384
X-ray density (g/cm cub.) = 3.54
MU (1/cm) = 277.596 Mass attenuation coefficient (cm**2/g) = 78.349
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti ,Mg 2.568 4
1.9973 3
1.9973 3
1.9973 3
1.9973 3
2 Ti ,Mg 2.568 6
2.0173 3
2.0173 3
2.0173 3
2.0173 3
2.0173 3
2.0173 3
3 O 3.264 12
2.9911 3
2.9911 3
2.9911 3
2.9911 3
2.9911 3
2.9911 3
2.7077 3
3.2616 3
2.7077 3
3.2616 3
2.7077 3
3.2616 3
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 9.093 18.187 0.103 77.14 8 82.5 1159.6
2 2 2 0 14.956 29.913 0.168 27.22 12 80.3 581.4
3 3 1 0 16.771 33.542 0.187 21.26 24 0.0 0.0
4 1 1 3 17.615 35.231 0.196 19.1 24 143.1 2595.0
5 2 2 2 18.426 36.853 0.205 17.31 8 25.6 25.1
6 4 0 0 21.407 42.813 0.237 12.4 6 265.3 1447.5
7 3 3 1 23.436 46.873 0.258 10.11 24 16.4 18.1
8 2 2 4 26.552 53.104 0.29 7.61 24 58.4 171.9
9 1 1 5 28.302 56.605 0.308 6.58 24 150.8 992.9
10 3 3 3 28.302 56.605 0.308 6.58 8 82.4 98.8
11 4 4 0 31.075 62.15 0.335 5.34 12 306.6 1664.1
12 5 3 0 32.144 64.288 0.345 4.96 24 0.0 0.0
13 5 3 1 32.671 65.342 0.35 4.79 48 45.0 128.7
14 4 4 2 33.194 66.388 0.355 4.63 24 8.4 2.2
15 6 2 0 35.246 70.492 0.375 4.09 24 45.0 55.0
16 3 3 5 36.751 73.502 0.388 3.77 24 99.7 248.2
17 2 2 6 37.247 74.494 0.393 3.67 24 51.4 64.3
18 4 4 4 39.21 78.421 0.41 3.36 8 155.3 179.0
19 7 1 0 40.181 80.362 0.419 3.23 24 0.0 0.0
20 1 1 7 40.664 81.328 0.423 3.18 24 14.7 4.5
21 5 5 1 40.664 81.328 0.423 3.18 24 59.9 75.5
22 6 4 2 43.064 86.129 0.443 2.95 48 47.9 89.6
23 5 5 3 44.497 88.994 0.455 2.85 24 103.5 202.7
24 7 3 1 44.497 88.994 0.455 2.85 48 65.2 160.8
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 9.093 18.187 4.87389 1159.6 44.7 45.3 5.6
2 2 2 0 14.956 29.913 2.98464 581.4 22.4 22.5 5.6
3 1 1 3 17.615 35.231 2.54531 2595.0 100.0 100.0 5.7
4 4 0 0 21.407 42.813 2.11046 1447.5 55.8 55.4 5.7
5 2 2 4 26.552 53.104 1.72318 171.9 6.6 6.5 5.8
6 1 1 5 28.302 56.605 1.62463 1091.7 42.1 41.1 5.8
7 4 4 0 31.075 62.15 1.49232 1664.1 64.1 62.1 5.8
8 5 3 1 32.671 65.342 1.42693 128.7 5.0 4.8 5.9
9 6 2 0 35.246 70.492 1.33477 55.0 2.1 2.0 5.9
10 3 3 5 36.751 73.502 1.28737 248.2 9.6 9.1 6.0
11 2 2 6 37.247 74.494 1.27265 64.3 2.5 2.3 6.0
12 4 4 4 39.21 78.421 1.21847 179.0 6.9 6.5 6.0
13 5 5 1 40.664 81.328 1.18209 80.0 3.1 2.9 6.1
14 6 4 2 43.064 86.129 1.12809 89.6 3.5 3.2 6.1
15 5 5 3 44.497 88.994 1.09903 363.6 14.0 12.8 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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