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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SULVANITE
1, t-sulvanite, s-sulvanite
Cu(3)VS(4)
Cubic P 4(-)3m Z = 1
R =0.052
15 .8 .1991
Ref.Str.:
Trojer F.J. (1966)
* Amer. Mineral., 51, 890-894
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.4392 alpha = 90.0
b = 5.4392 beta = 90.0
c = 5.4392 gamma = 90.0
Unit cell volume (cub. angs.) = 160.92
Molar volume ( cub.cm/mol.) = 96.93
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 0.4 V = 1.00
2 0.5 0.0 0.0 1.26 Cu = 1.00
3 0.2372 0.2372 0.2372 1.02 S = 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 0.5 0.0 0.0
3 3 0.2372 0.2372 0.2372
4 2 0.0 0.5 0.0
5 3 0.2372 0.7628 0.7628
6 3 0.7628 0.7628 0.2372
7 3 0.7628 0.2372 0.7628
8 2 0.0 0.0 0.5
X-ray density (g/cm cub.) = 3.81
MU (1/cm) = 344.343 Mass attenuation coefficient (cm**2/g) = 90.261
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 V 3.048 4
2.2347 3
2.2347 3
2.2347 3
2.2347 3
2 Cu 3.36 4
2.3178 3
2.3178 3
2.3178 3
2.3178 3
3 S 4.368 12
4.043 3
3.8511 3
3.8511 3
3.6492 3
4.043 3
3.8511 3
3.8511 3
3.6492 3
4.043 3
3.8511 3
3.8511 3
3.6492 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 0 0 8.141 16.283 0.092 96.78 6 47.7 5112.4
2 1 1 0 11.553 23.106 0.13 46.97 12 7.4 117.7
3 1 1 1 14.199 28.398 0.159 30.41 8 73.0 5005.3
4 2 0 0 16.453 32.906 0.184 22.16 6 38.5 760.6
5 2 1 0 18.461 36.923 0.206 17.23 24 33.9 1836.4
6 1 1 2 20.297 40.594 0.225 13.97 24 9.3 112.5
7 2 2 0 23.613 47.225 0.26 9.94 12 111.3 5702.0
8 2 2 1 25.141 50.282 0.276 8.62 24 36.3 1050.8
9 3 0 0 25.141 50.282 0.276 8.62 6 24.8 122.5
10 3 1 0 26.605 53.209 0.291 7.58 24 6.2 27.0
11 1 1 3 28.014 56.028 0.305 6.74 24 53.5 1790.5
12 2 2 2 29.378 58.757 0.318 6.05 8 35.2 231.6
13 3 2 0 30.704 61.408 0.331 5.48 24 37.6 717.6
14 3 2 1 31.997 63.995 0.344 5.01 48 6.4 38.4
15 4 0 0 34.504 69.008 0.368 4.27 6 88.3 770.6
16 2 2 3 35.725 71.451 0.379 3.98 24 20.3 152.6
17 4 1 0 35.725 71.451 0.379 3.98 24 29.3 316.8
18 1 1 4 36.929 73.858 0.39 3.73 24 9.8 33.2
19 3 3 0 36.929 73.858 0.39 3.73 12 2.6 1.1
20 3 3 1 38.119 76.237 0.401 3.52 24 42.7 595.8
21 4 2 0 39.296 78.592 0.411 3.35 24 28.7 254.7
22 4 2 1 40.464 80.928 0.421 3.2 48 22.6 302.6
23 3 3 2 41.624 83.248 0.431 3.07 24 6.4 11.8
24 2 2 4 43.93 87.86 0.45 2.89 24 72.5 1406.0
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 0 0 8.141 16.283 5.4392 5112.4 89.7 92.1 5.6
2 1 1 0 11.553 23.106 3.8461 117.7 2.1 2.1 5.6
3 1 1 1 14.199 28.398 3.14032 5005.3 87.8 89.4 5.6
4 2 0 0 16.453 32.906 2.7196 760.6 13.3 13.5 5.6
5 2 1 0 18.461 36.923 2.43248 1836.4 32.2 32.6 5.7
6 1 1 2 20.297 40.594 2.22054 112.5 2.0 2.0 5.7
7 2 2 0 23.613 47.225 1.92305 5702.0 100.0 100.0 5.7
8 2 2 1 25.141 50.282 1.81307 1173.4 20.6 20.5 5.8
9 1 1 3 28.014 56.028 1.63998 1790.5 31.4 31.1 5.8
10 2 2 2 29.378 58.757 1.57016 231.6 4.1 4.0 5.8
11 3 2 0 30.704 61.408 1.50856 717.6 12.6 12.4 5.8
12 4 0 0 34.504 69.008 1.3598 770.6 13.5 13.1 5.9
13 4 1 0 35.725 71.451 1.3192 469.3 8.2 7.9 5.9
14 3 3 1 38.119 76.237 1.24784 595.8 10.4 10.0 6.0
15 4 2 0 39.296 78.592 1.21624 254.7 4.5 4.2 6.0
16 4 2 1 40.464 80.928 1.18693 302.6 5.3 5.0 6.1
17 2 2 4 43.93 87.86 1.11027 1406.0 24.7 22.9 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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