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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CHVILEVAITE
1
Na(Cu,Fe,Zn)(2)S(2)
Hexagonal P 3m1 Z = 1
R =0.045
23 .7 .1990
Ref.Str.:
L.N.Kaplunnik, I.V.Petrova at all. (1990)
* Dokl. Akad. Nauk SSSR, 310, 90-93
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.88 alpha = 90.0
b = 3.88 beta = 90.0
c = 6.848 gamma = 120.0
Unit cell volume (cub. angs.) = 89.28
Molar volume ( cub.cm/mol.) = 53.78
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.6667 0.3333 0.1094 1.33 Ca = 0.64, Fe = 0.22, Zn = 0.15
2 0.0 0.0 0.3557 0.83 Ca = 0.64, Fe = 0.22, Zn = 0.15
3 0.0 0.0 0.0 0.5 S = 1.00
4 0.6667 0.3333 0.4629 1.19 S = 1.00
5 0.3333 0.6667 0.738 0.7 Na = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.6667 0.3333 0.1094
2 2 0.0 0.0 0.3557
3 3 0.0 0.0 0.0
4 4 0.6667 0.3333 0.4629
5 5 0.3333 0.6667 0.738
X-ray density (g/cm cub.) = 3.4
MU (1/cm) = 437.927 Mass attenuation coefficient (cm**2/g) = 128.989
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Fe ,Zn 3.432 1
2.4208 4
2 Ca ,Fe ,Zn 3.432 3
2.3573 4
2.3573 4
2.3573 4
3 S 2.532 0
4 S 4.368 6
3.88 4
3.88 4
3.88 4
3.88 4
3.88 4
3.88 4
5 Na 3.36 3
2.927 4
2.927 4
2.927 4
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 0 0 1 7.505 15.01 0.073 114.28 2 23.8 1625.7
2 0 0 2 15.143 30.286 0.146 26.5 2 14.6 140.8
3 1 0 0 15.438 30.876 0.149 25.43 6 21.9 915.2
4 1 0 -1 17.248 34.497 0.166 20.0 6 23.8 855.6
5 1 0 1 17.248 34.497 0.166 20.0 6 21.6 699.1
6 1 0 -2 21.898 43.797 0.208 11.78 6 6.0 32.1
7 1 0 2 21.898 43.797 0.208 11.78 6 41.6 1535.0
8 0 0 3 23.07 46.139 0.219 10.48 2 36.3 346.1
9 1 1 0 27.456 54.911 0.258 7.05 6 54.5 1575.6
10 1 0 -3 28.276 56.551 0.265 6.6 6 27.0 362.1
11 1 0 3 28.276 56.551 0.265 6.6 6 38.5 735.9
12 1 1 1 28.634 57.267 0.268 6.41 12 15.2 223.5
13 0 0 4 31.498 62.995 0.292 5.18 2 4.7 2.9
14 1 1 2 32.0 64.001 0.296 5.01 12 9.4 66.5
15 2 0 0 32.167 64.334 0.298 4.95 6 15.0 83.8
16 2 0 -1 33.242 66.484 0.306 4.61 6 15.2 80.4
17 2 0 1 33.242 66.484 0.306 4.61 6 17.7 108.3
18 1 0 -4 35.9 71.8 0.328 3.94 6 3.9 4.6
19 1 0 4 35.9 71.8 0.328 3.94 6 18.1 96.9
20 2 0 -2 36.372 72.744 0.331 3.84 6 30.8 275.2
21 2 0 2 36.372 72.744 0.331 3.84 6 4.3 5.4
22 1 1 3 37.235 74.469 0.338 3.68 12 27.1 406.8
23 0 0 5 40.774 81.549 0.365 3.16 2 13.8 15.1
24 2 0 -3 41.38 82.76 0.37 3.1 6 30.1 211.0
25 2 0 3 41.38 82.76 0.37 3.1 6 21.1 103.3
26 1 1 4 44.172 88.344 0.39 2.87 12 3.0 4.0
27 2 1 0 44.772 89.543 0.394 2.84 12 12.2 63.4
28 1 0 -5 44.85 89.699 0.394 2.84 6 20.6 90.2
29 1 0 5 44.85 89.699 0.394 2.84 6 22.9 111.5
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 0 0 1 7.505 15.01 6.848 1625.7 100.0 100.0 5.6
2 0 0 2 15.143 30.286 3.424 140.8 8.7 8.6 5.6
3 1 0 0 15.438 30.876 3.36018 915.2 56.3 55.7 5.6
4 1 0 1 17.248 34.497 3.0166 1554.7 95.6 94.2 5.7
5 1 0 2 21.898 43.797 2.39825 1567.1 96.4 94.1 5.7
6 0 0 3 23.07 46.139 2.28267 346.1 21.3 20.7 5.7
7 1 1 0 27.456 54.911 1.94 1575.6 96.9 93.4 5.8
8 1 0 3 28.276 56.551 1.88819 1098.0 67.5 64.9 5.8
9 1 1 1 28.634 57.267 1.86654 223.5 13.7 13.2 5.8
10 1 1 2 32.0 64.001 1.6879 66.5 4.1 3.9 5.9
11 2 0 0 32.167 64.334 1.68009 83.8 5.2 4.9 5.9
12 2 0 1 33.242 66.484 1.6317 188.7 11.6 11.0 5.9
13 1 0 4 35.9 71.8 1.52542 101.5 6.2 5.9 5.9
14 2 0 2 36.372 72.744 1.5083 280.6 17.3 16.2 6.0
15 1 1 3 37.235 74.469 1.47825 406.8 25.0 23.4 6.0
16 2 0 3 41.38 82.76 1.3531 314.3 19.3 17.7 6.1
17 2 1 0 44.772 89.543 1.27003 63.4 3.9 3.5 6.2
18 1 0 5 44.85 89.699 1.26829 201.7 12.4 11.2 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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