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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IKUNOLITE
1, f-laitakarite, s-laitakarite
Bi(4)(S,Se)(3)
Hexagonal R 3(-)m Z = 3
R =0.013
2 .2 .1990
Ref.Str.:
A.Kato (1959)
* Mineral. J. (Japan), 2, 397-407
R: z(0.0)--> z(0.5).
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.15 alpha = 90.0
b = 4.15 beta = 90.0
c = 39.19 gamma = 120.0
Unit cell volume (cub. angs.) = 584.52
Molar volume ( cub.cm/mol.) = 117.36
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.5 0.0 S = 0.92, Se = 0.08
2 0.0 0.0 0.426 0.0 S = 0.92, Se = 0.08
3 0.0 0.0 0.142 0.0 Bi = 1.00
4 0.0 0.0 0.287 0.0 Bi = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.5
2 2 0.0 0.0 0.426
3 3 0.0 0.0 0.142
4 4 0.0 0.0 0.287
5 1 0.6667 0.3333 0.8333
6 1 0.3333 0.6667 0.1667
7 2 0.6667 0.3333 0.7593
8 2 0.3333 0.6667 0.0927
9 3 0.6667 0.3333 0.4753
10 3 0.3333 0.6667 0.8087
11 4 0.6667 0.3333 0.6203
12 4 0.3333 0.6667 0.9537
13 2 0.0 0.0 0.574
14 3 0.0 0.0 0.858
15 4 0.0 0.0 0.713
16 2 0.3333 0.6667 0.2407
17 2 0.6667 0.3333 0.9073
18 3 0.3333 0.6667 0.5247
19 3 0.6667 0.3333 0.1913
20 4 0.3333 0.6667 0.3797
21 4 0.6667 0.3333 0.0463
X-ray density (g/cm cub.) = 8.04
MU (1/cm) = 1791.168 Mass attenuation coefficient (cm**2/g) = 222.861
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 S ,Se 4.632 8
4.15 1
4.15 1
4.15 1
4.15 1
4.15 1
4.15 1
2.9001 2
2.9001 2
2 S ,Se 4.632 7
2.9001 1
4.15 2
4.15 2
4.15 2
4.15 2
4.15 2
4.15 2
3 Bi 3.756 6
2.5835 1
2.5836 1
2.5836 1
3.0789 2
3.0789 2
3.0789 2
4 Bi 3.756 3
3.0063 2
3.0063 2
3.0062 2
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 0 0 3 3.38 6.761 0.038 572.24 2 187.3 11752.0
2 0 0 6 6.773 13.545 0.077 140.85 2 147.9 1803.8
3 0 0 9 10.189 20.378 0.115 61.0 2 453.5 7344.8
4 1 0 1 12.429 24.857 0.14 40.31 6 46.9 155.8
5 1 0 -2 12.586 25.171 0.141 39.26 6 371.8 9530.4
6 1 0 4 13.196 26.393 0.148 35.52 6 112.4 788.2
7 1 0 -5 13.638 27.275 0.153 33.13 6 470.1 12855.6
8 0 0 12 13.642 27.285 0.153 33.11 2 403.0 3148.0
9 1 0 7 14.755 29.51 0.165 28.02 6 859.6 36356.6
10 1 0 -8 15.416 30.831 0.173 25.51 6 123.9 687.6
11 1 0 10 16.906 33.812 0.189 20.89 6 42.4 66.0
12 0 0 15 17.147 34.294 0.191 20.26 2 39.4 18.4
13 1 0 -11 17.724 35.448 0.198 18.85 6 214.9 1528.9
14 1 0 13 19.481 38.963 0.216 15.3 6 64.7 112.3
15 1 0 -14 20.413 40.826 0.226 13.79 6 862.0 17997.1
16 0 0 18 20.719 41.439 0.23 13.34 2 164.1 210.3
17 1 1 0 21.791 43.582 0.241 11.92 6 850.5 15137.5
18 1 1 3 22.078 44.157 0.244 11.57 12 140.2 798.4
19 1 0 16 22.369 44.738 0.247 11.23 6 299.1 1765.1
20 1 1 6 22.923 45.847 0.253 10.63 12 125.6 588.5
21 1 0 -17 23.389 46.777 0.258 10.16 6 78.8 110.8
22 1 1 9 24.281 48.562 0.267 9.33 12 376.2 4636.5
23 0 0 21 24.378 48.756 0.268 9.25 2 743.3 2990.3
24 2 0 -1 25.41 50.821 0.279 8.41 6 51.0 38.5
25 2 0 2 25.496 50.992 0.279 8.35 6 322.2 1521.6
26 1 0 19 25.504 51.008 0.279 8.34 6 433.0 2746.7
27 2 0 -4 25.836 51.672 0.283 8.1 6 96.7 133.0
28 2 0 5 26.089 52.178 0.285 7.92 6 399.9 2224.6
29 1 1 12 26.092 52.184 0.285 7.92 12 351.0 3427.9
30 1 0 -20 26.598 53.196 0.291 7.58 6 134.3 240.3
31 2 0 -7 26.756 53.511 0.292 7.48 6 730.4 7007.2
32 2 0 8 27.166 54.333 0.296 7.22 6 108.2 148.6
33 2 0 -10 28.136 56.271 0.306 6.67 6 38.8 17.7
34 0 0 24 28.146 56.292 0.306 6.67 2 15.3 0.9
35 1 1 15 28.298 56.595 0.308 6.59 12 40.3 37.6
36 2 0 11 28.691 57.382 0.312 6.38 6 182.3 372.5
37 1 0 22 28.856 57.712 0.313 6.3 6 97.5 105.2
38 2 0 -13 29.936 59.871 0.324 5.8 6 61.7 38.8
39 1 0 -23 30.02 60.039 0.325 5.77 6 316.4 1013.5
40 2 0 14 30.622 61.244 0.331 5.52 6 751.8 5474.6
41 1 1 18 30.851 61.702 0.333 5.42 12 144.2 396.0
42 0 0 27 32.052 64.104 0.344 4.99 2 74.6 16.3
43 2 0 -16 32.116 64.232 0.345 4.97 6 266.3 618.7
44 1 0 25 32.417 64.835 0.348 4.87 6 225.5 434.7
45 2 0 17 32.922 65.843 0.353 4.71 6 69.1 39.5
46 1 0 -26 33.652 67.305 0.36 4.49 6 347.1 950.6
47 1 1 21 33.72 67.44 0.36 4.48 12 660.9 6865.0
48 2 1 1 34.568 69.136 0.368 4.25 12 47.1 33.1
49 2 1 -2 34.639 69.279 0.369 4.23 12 288.8 1240.2
50 2 0 -19 34.646 69.292 0.369 4.23 6 387.0 1112.7
51 2 1 4 34.923 69.845 0.372 4.16 12 86.6 109.7
52 2 1 -5 35.135 70.269 0.374 4.11 12 357.8 1849.5
53 2 0 20 35.564 71.127 0.378 4.01 6 120.7 102.7
54 2 1 7 35.697 71.394 0.379 3.98 12 654.2 5989.6
55 2 1 -8 36.047 72.093 0.382 3.91 12 97.3 129.9
56 0 0 30 36.132 72.264 0.383 3.89 2 221.6 111.9
57 1 0 28 36.2 72.399 0.383 3.88 6 690.1 3243.2
58 2 1 10 36.88 73.761 0.39 3.74 12 35.1 16.2
59 1 1 24 36.889 73.778 0.39 3.74 12 13.5 2.4
60 2 1 -11 37.363 74.727 0.394 3.65 12 163.9 344.9
61 2 0 -22 37.508 75.015 0.395 3.63 6 87.9 49.2
62 1 0 -29 37.514 75.028 0.395 3.63 6 29.9 5.7
63 2 1 13 38.459 76.918 0.404 3.47 12 55.9 38.1
64 2 0 23 38.534 77.068 0.404 3.46 6 286.0 496.7
65 2 1 -14 39.071 78.142 0.409 3.38 12 680.5 5496.7
66 3 0 0 40.014 80.027 0.417 3.25 6 677.7 2623.7
67 3 0 -3 40.216 80.432 0.419 3.23 6 111.1 69.9
68 3 0 3 40.216 80.432 0.419 3.23 6 111.1 69.9
69 1 0 31 40.233 80.466 0.419 3.23 6 17.6 1.8
70 1 1 27 40.364 80.727 0.42 3.21 12 67.6 51.5
71 2 1 16 40.422 80.844 0.421 3.2 12 241.8 657.9
72 0 0 33 40.437 80.875 0.421 3.2 2 385.7 278.8
73 2 0 -25 40.697 81.395 0.423 3.17 6 205.2 234.5
74 3 0 -6 40.821 81.642 0.424 3.16 6 101.9 57.5
75 3 0 6 40.821 81.642 0.424 3.16 6 101.8 57.5
76 2 1 -17 41.16 82.321 0.427 3.12 12 63.0 43.5
77 1 0 -32 41.642 83.284 0.431 3.07 6 173.2 161.9
78 3 0 -9 41.825 83.65 0.433 3.05 6 305.1 499.2
79 3 0 9 41.825 83.65 0.433 3.05 6 305.0 499.1
80 2 0 26 41.836 83.672 0.433 3.05 6 316.0 535.6
81 2 1 19 42.763 85.527 0.441 2.97 12 353.4 1304.2
82 3 0 -12 43.225 86.45 0.445 2.94 6 287.7 427.1
83 3 0 12 43.225 86.45 0.445 2.94 6 287.8 427.1
84 2 1 -20 43.628 87.257 0.448 2.91 12 110.3 124.4
85 1 1 30 44.169 88.337 0.452 2.87 12 202.8 415.3
86 2 0 -28 44.233 88.466 0.453 2.87 6 633.0 2019.5
87 1 0 34 44.571 89.143 0.456 2.85 6 122.6 75.2
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 0 0 3 3.38 6.761 13.06333 11752.0 32.3 32.8 5.5
2 0 0 6 6.773 13.545 6.53167 1803.8 5.0 5.0 5.6
3 0 0 9 10.189 20.378 4.35444 7344.8 20.2 20.3 5.6
4 1 0 2 12.586 25.171 3.53504 9530.4 26.2 26.3 5.6
5 1 0 4 13.196 26.393 3.37415 788.2 2.2 2.2 5.6
6 1 0 5 13.638 27.275 3.26693 16003.6 44.0 44.1 5.6
7 1 0 7 14.755 29.51 3.02445 36356.6 100.0 100.0 5.6
8 1 0 8 15.416 30.831 2.89778 687.6 1.9 1.9 5.6
9 1 0 11 17.724 35.448 2.53021 1528.9 4.2 4.2 5.7
10 1 0 14 20.413 40.826 2.20845 17997.1 49.5 49.0 5.7
11 1 1 0 21.791 43.582 2.075 15137.5 41.6 41.1 5.7
12 1 1 3 22.078 44.157 2.04931 798.4 2.2 2.2 5.7
13 1 0 16 22.369 44.738 2.02402 1765.1 4.9 4.8 5.7
14 1 1 6 22.923 45.847 1.97761 588.5 1.6 1.6 5.7
15 1 1 9 24.281 48.562 1.87319 4636.5 12.8 12.5 5.7
16 0 0 21 24.378 48.756 1.86619 2990.3 8.2 8.1 5.7
17 1 0 19 25.504 51.008 1.78895 4268.3 11.7 11.5 5.8
18 1 1 12 26.092 52.184 1.75139 5652.5 15.5 15.2 5.8
19 2 0 7 26.756 53.511 1.71102 7007.2 19.3 18.8 5.8
20 2 0 11 28.691 57.382 1.60446 372.5 1.0 1.0 5.8
21 1 0 23 30.02 60.039 1.53964 1013.5 2.8 2.7 5.8
22 2 0 14 30.622 61.244 1.51222 5474.6 15.1 14.5 5.8
23 1 1 18 30.851 61.702 1.50208 396.0 1.1 1.1 5.8
24 2 0 16 32.116 64.232 1.44889 618.7 1.7 1.6 5.9
25 1 0 25 32.417 64.835 1.43687 434.7 1.2 1.1 5.9
26 1 0 26 33.652 67.305 1.39001 950.6 2.6 2.5 5.9
27 1 1 21 33.72 67.44 1.38756 6865.0 18.9 18.0 5.9
28 2 1 2 34.639 69.279 1.35515 2352.9 6.5 6.2 5.9
29 2 1 5 35.135 70.269 1.33845 1849.5 5.1 4.8 5.9
30 2 1 7 35.697 71.394 1.3201 5989.6 16.5 15.6 5.9
31 1 0 28 36.2 72.399 1.30423 3243.2 8.9 8.4 5.9
32 2 0 23 38.534 77.068 1.23645 496.7 1.4 1.3 6.0
33 2 1 14 39.071 78.142 1.22211 5496.7 15.1 14.1 6.0
34 3 0 0 40.014 80.027 1.198 2623.7 7.2 6.7 6.0
35 2 1 16 40.422 80.844 1.18795 936.7 2.6 2.4 6.1
36 2 0 26 41.836 83.672 1.15484 1533.9 4.2 3.9 6.1
37 2 1 19 42.763 85.527 1.13448 1304.2 3.6 3.3 6.1
38 3 0 12 43.225 86.45 1.12472 854.2 2.3 2.2 6.1
39 1 1 30 44.169 88.337 1.1055 415.3 1.1 1.0 6.2
40 2 0 28 44.233 88.466 1.10422 2019.5 5.6 5.1 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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