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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POLYDYMITE
2, syn
Ni(3)S(4)
Cubic F d3m Z = 8
Fd3m
19 .2 .9
Ref.Str.:
Lundqvist D. (1947)
* Ark. Mineral. Geol., 24, 1-12
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 9.457 alpha = 90.0
b = 9.457 beta = 90.0
c = 9.457 gamma = 90.0
Unit cell volume (cub. angs.) = 845.79
Molar volume ( cub.cm/mol.) = 63.68
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 Ni = 1.00
2 0.625 0.625 0.625 0.0 Ni = 1.00
3 0.865 0.865 0.865 0.0 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 0.625 0.625 0.625
3 3 0.865 0.865 0.865
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 0.885 0.615 0.115
11 3 0.135 0.635 0.365
12 3 0.115 0.885 0.615
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 0.885 0.115 0.615
19 3 0.635 0.135 0.365
20 3 0.615 0.885 0.115
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 0.135 0.135 0.865
33 3 0.615 0.385 0.615
34 3 0.365 0.865 0.365
35 3 0.115 0.385 0.115
36 3 0.365 0.365 0.865
37 3 0.385 0.615 0.615
38 3 0.865 0.365 0.365
39 3 0.385 0.115 0.115
40 3 0.635 0.635 0.865
41 3 0.865 0.135 0.135
42 3 0.135 0.865 0.135
43 3 0.615 0.115 0.885
44 3 0.385 0.885 0.885
45 3 0.635 0.865 0.635
46 3 0.365 0.135 0.635
47 3 0.885 0.885 0.385
48 3 0.115 0.115 0.385
49 3 0.135 0.365 0.635
50 3 0.865 0.635 0.635
51 3 0.885 0.385 0.885
52 3 0.115 0.615 0.885
53 3 0.385 0.385 0.385
54 3 0.615 0.615 0.385
55 3 0.365 0.635 0.135
56 3 0.635 0.365 0.135
X-ray density (g/cm cub.) = 4.78
MU (1/cm) = 468.776 Mass attenuation coefficient (cm**2/g) = 98.1
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 3.32 4
2.2113 3
2.2113 3
2.2113 3
2.2113 3
2 Ni 3.32 6
2.2736 3
2.2736 3
2.2736 3
2.2736 3
2.2736 3
2.2736 3
3 S 4.368 12
3.3489 3
3.3489 3
3.3489 3
3.3489 3
3.611 3
3.0761 3
3.611 3
3.611 3
3.3489 3
3.0761 3
3.0761 3
3.3489 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 9.429 18.857 0.092 71.6 8 104.6 875.6
2 2 2 0 15.517 31.033 0.15 25.15 12 198.2 1656.8
3 1 1 3 18.282 36.564 0.175 17.61 24 302.4 5400.4
4 2 2 2 19.126 38.251 0.183 15.94 8 2.2 0.1
5 4 0 0 22.23 44.46 0.211 11.39 6 509.0 2475.1
6 3 3 1 24.348 48.695 0.23 9.27 24 1.1 0.0
7 4 2 0 25.023 50.046 0.236 8.71 24 0.0 0.0
8 2 2 4 27.604 55.208 0.259 6.97 24 156.0 568.6
9 1 1 5 29.437 58.873 0.275 6.02 24 331.8 2225.5
10 3 3 3 29.437 58.873 0.275 6.02 8 184.0 228.1
11 4 4 0 32.346 64.693 0.299 4.89 12 721.4 4269.7
12 5 3 1 34.025 68.05 0.313 4.39 48 68.3 137.6
13 4 4 2 34.575 69.151 0.317 4.25 24 17.3 4.2
14 6 2 0 36.74 73.48 0.334 3.77 24 128.0 207.2
15 3 3 5 38.332 76.664 0.347 3.49 24 229.2 615.2
16 2 2 6 38.857 77.715 0.351 3.41 24 28.0 9.0
17 4 4 4 40.941 81.882 0.366 3.14 8 370.8 483.6
18 1 1 7 42.489 84.978 0.378 3.0 24 2.3 0.1
19 5 5 1 42.489 84.978 0.378 3.0 24 121.9 149.4
20 6 4 0 43.003 86.006 0.381 2.95 24 0.0 0.0
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 9.429 18.857 5.46 875.6 16.2 16.4 5.6
2 2 2 0 15.517 31.033 3.34355 1656.8 30.7 30.8 5.6
3 1 1 3 18.282 36.564 2.85139 5400.4 100.0 100.0 5.7
4 4 0 0 22.23 44.46 2.36425 2475.1 45.8 45.5 5.7
5 2 2 4 27.604 55.208 1.9304 568.6 10.5 10.3 5.8
6 1 1 5 29.437 58.873 1.82 2453.7 45.4 44.3 5.8
7 4 4 0 32.346 64.693 1.67178 4269.7 79.1 76.3 5.9
8 5 3 1 34.025 68.05 1.59852 137.6 2.5 2.4 5.9
9 6 2 0 36.74 73.48 1.49528 207.2 3.8 3.6 6.0
10 3 3 5 38.332 76.664 1.44218 615.2 11.4 10.8 6.0
11 4 4 4 40.941 81.882 1.365 483.6 9.0 8.4 6.1
12 5 5 1 42.489 84.978 1.32424 149.4 2.8 2.6 6.1
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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