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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VUORELAINENITE
1, s-coulsonite
MnV(2)O(4)
Cubic * Fd3m Z = 8
*Fd3m
16 .4 .1997
Ref.Str.:
Hill R.I., Craig J.R., Gibbs G.V. (1979)
* Phys. Chem. Minerals, 4, 317-339
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.52 alpha = 90.0
b = 8.52 beta = 90.0
c = 8.52 gamma = 90.0
Unit cell volume (cub. angs.) = 618.47
Molar volume ( cub.cm/mol.) = 46.57
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 0.0 Mn = 1.00
2 0.5 0.5 0.5 0.0 V = 1.00
3 0.26 0.26 0.26 0.0 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 0.26 0.26 0.26
4 1 0.875 0.875 0.875
5 3 0.74 0.74 0.74
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 0.24 0.01 0.51
13 3 0.49 0.99 0.76
14 3 0.51 0.24 0.01
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 0.76 0.49 0.99
19 3 0.01 0.51 0.24
20 3 0.99 0.76 0.49
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 0.24 0.51 0.01
25 3 0.99 0.49 0.76
26 3 0.01 0.24 0.51
27 3 0.76 0.99 0.49
28 3 0.51 0.01 0.24
29 3 0.49 0.76 0.99
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 0.49 0.49 0.26
40 3 0.01 0.74 0.01
41 3 0.76 0.26 0.76
42 3 0.51 0.74 0.51
43 3 0.76 0.76 0.26
44 3 0.74 0.01 0.01
45 3 0.26 0.76 0.76
46 3 0.74 0.51 0.51
47 3 0.99 0.99 0.26
48 3 0.01 0.01 0.74
49 3 0.49 0.26 0.49
50 3 0.24 0.74 0.24
51 3 0.99 0.26 0.99
52 3 0.24 0.24 0.74
53 3 0.26 0.49 0.49
54 3 0.74 0.24 0.24
55 3 0.26 0.99 0.99
56 3 0.51 0.51 0.74
X-ray density (g/cm cub.) = 4.74
MU (1/cm) = 861.723 Mass attenuation coefficient (cm**2/g) = 181.743
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 2.724 4
1.9922 3
1.9922 3
1.9922 3
1.9922 3
2 V 2.496 6
2.0483 3
2.0483 3
2.0483 3
2.0483 3
2.0483 3
2.0483 3
3 O 3.264 12
3.0171 3
3.0171 3
3.0171 3
3.0171 3
3.0171 3
3.0171 3
2.7713 3
3.2533 3
2.7713 3
3.2533 3
2.7713 3
3.2533 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 9.009 18.018 0.102 78.63 8 36.1 214.4
2 2 2 0 14.816 29.632 0.166 27.77 12 160.6 2248.4
3 3 1 0 16.612 33.225 0.186 21.7 24 0.0 0.0
4 1 1 3 17.449 34.897 0.195 19.5 24 226.2 6258.4
5 2 2 2 18.251 36.502 0.203 17.67 8 74.8 206.7
6 4 0 0 21.201 42.401 0.235 12.67 6 260.5 1348.6
7 3 3 1 23.209 46.417 0.256 10.34 24 0.2 0.0
8 2 2 4 26.29 52.579 0.287 7.79 24 123.6 746.0
9 1 1 5 28.02 56.04 0.305 6.73 24 223.1 2102.6
10 3 3 3 28.02 56.04 0.305 6.73 8 159.3 357.6
11 4 4 0 30.759 61.518 0.332 5.46 12 436.5 3264.4
12 5 3 0 31.814 63.629 0.342 5.07 24 0.0 0.0
13 5 3 1 32.335 64.669 0.347 4.89 48 33.2 67.6
14 4 4 2 32.851 65.701 0.352 4.73 24 6.9 1.4
15 6 2 0 34.875 69.751 0.371 4.17 24 101.6 270.2
16 3 3 5 36.359 72.719 0.385 3.84 24 166.5 669.0
17 2 2 6 36.849 73.697 0.389 3.75 24 96.9 220.8
18 4 4 4 38.783 77.565 0.407 3.42 8 171.6 210.6
19 7 1 0 39.738 79.477 0.415 3.29 24 0.0 0.0
20 1 1 7 40.214 80.428 0.419 3.23 24 6.7 0.9
21 5 5 1 40.214 80.428 0.419 3.23 24 51.4 53.5
22 6 4 2 42.575 85.15 0.439 2.99 48 97.2 354.0
23 5 5 3 43.983 87.965 0.451 2.89 24 166.2 499.8
24 7 3 1 43.983 87.965 0.451 2.89 48 126.9 583.5
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 9.009 18.018 4.91902 214.4 3.4 3.5 5.6
2 2 2 0 14.816 29.632 3.01227 2248.4 35.9 36.1 5.6
3 1 1 3 17.449 34.897 2.56888 6258.4 100.0 100.0 5.7
4 2 2 2 18.251 36.502 2.45951 206.7 3.3 3.3 5.7
5 4 0 0 21.201 42.401 2.13 1348.6 21.5 21.4 5.7
6 2 2 4 26.29 52.579 1.73914 746.0 11.9 11.7 5.8
7 1 1 5 28.02 56.04 1.63967 2460.2 39.3 38.4 5.8
8 4 4 0 30.759 61.518 1.50614 3264.4 52.2 50.5 5.8
9 5 3 1 32.335 64.669 1.44014 67.6 1.1 1.0 5.9
10 6 2 0 34.875 69.751 1.34713 270.2 4.3 4.1 5.9
11 3 3 5 36.359 72.719 1.29929 669.0 10.7 10.2 6.0
12 2 2 6 36.849 73.697 1.28444 220.8 3.5 3.3 6.0
13 4 4 4 38.783 77.565 1.22976 210.6 3.4 3.2 6.0
14 6 4 2 42.575 85.15 1.13853 354.0 5.7 5.2 6.1
15 7 3 1 43.983 87.965 1.10921 1083.3 17.3 15.9 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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