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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KAMIOKITE
1
Fe(2)Mo(3)O(8)
Hexagonal P 6(3)mc Z = 2
R =0.027
17 .4 .1990
Ref.Str.:
Kanazawa Y., Sasaki A. (1986)
* Acta Cryst., C 42, 9-11
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.781 alpha = 90.0
b = 5.781 beta = 90.0
c = 10.06 gamma = 120.0
Unit cell volume (cub. angs.) = 291.16
Molar volume ( cub.cm/mol.) = 87.69
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.9504 0.0 Fe = 1.00
2 0.3333 0.6667 0.512 0.0 Fe = 1.00
3 0.146 0.2921 0.25 0.0 Mo = 1.00
4 0.0 0.0 0.3923 0.0 O = 1.00
5 0.3333 0.6667 0.1486 0.0 O = 1.00
6 0.4872 0.9744 0.3645 0.0 O = 1.00
7 0.1665 0.333 0.6352 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.9504
2 2 0.3333 0.6667 0.512
3 3 0.146 0.2921 0.25
4 4 0.0 0.0 0.3923
5 5 0.3333 0.6667 0.1486
6 6 0.4872 0.9744 0.3645
7 7 0.1665 0.333 0.6352
8 3 0.7079 0.854 0.25
9 3 0.146 0.854 0.25
10 6 0.0256 0.5128 0.3645
11 6 0.4872 0.5128 0.3645
12 7 0.667 0.8335 0.6352
13 7 0.1665 0.8335 0.6352
14 1 0.6667 0.3333 0.4504
15 2 0.6667 0.3333 0.012
16 3 0.854 0.7079 0.75
17 4 0.0 0.0 0.8923
18 5 0.6667 0.3333 0.6486
19 6 0.5128 0.0256 0.8645
20 7 0.8335 0.667 0.1352
21 3 0.2921 0.146 0.75
22 3 0.854 0.146 0.75
23 6 0.9744 0.4872 0.8645
24 6 0.5128 0.4872 0.8645
25 7 0.333 0.1665 0.1352
26 7 0.8335 0.1665 0.1352
X-ray density (g/cm cub.) = 6.01
MU (1/cm) = 940.719 Mass attenuation coefficient (cm**2/g) = 156.397
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 4
1.9939 5
1.994 6
1.994 6
1.994 6
2 Fe 2.592 6
2.139 6
2.0801 7
2.139 6
2.1391 6
2.0801 7
2.08 7
3 Mo 2.448 6
2.0463 4
2.1349 5
2.0804 6
2.0805 6
1.9528 7
1.9529 7
4 O 3.264 12
2.9068 6
2.9068 6
2.9581 7
2.9068 6
2.9069 6
2.9069 6
2.9068 6
2.9581 7
2.9581 7
3.0772 7
3.0772 7
3.0772 7
5 O 3.264 9
2.6629 6
2.6629 6
2.6629 6
2.8937 7
2.8936 7
2.8937 7
2.8936 7
2.8936 7
2.8937 7
6 O 3.264 11
2.9068 4
2.9068 4
2.6629 5
3.1125 6
2.6685 6
3.1125 6
2.6685 6
3.1633 7
3.1633 7
2.8878 7
2.8877 7
7 O 3.264 12
2.9581 4
3.1633 6
3.1633 6
2.8934 7
2.8876 7
2.8934 7
2.8876 7
3.0772 4
2.8937 5
2.8936 5
2.8878 6
2.8877 6
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 2 8.809 17.618 0.099 82.35 2 163.7 5208.2
2 1 0 0 8.85 17.701 0.1 81.55 6 28.4 464.4
3 1 0 1 9.896 19.791 0.112 64.8 12 37.1 1262.6
4 1 0 2 12.537 25.075 0.141 39.57 12 101.8 5805.2
5 1 1 0 15.455 30.911 0.173 25.36 6 21.7 84.3
6 1 0 3 16.05 32.099 0.179 23.38 12 78.5 2038.8
7 0 0 4 17.835 35.67 0.199 18.59 2 164.9 1193.0
8 1 1 2 17.9 35.8 0.2 18.44 12 127.7 4256.0
9 2 0 0 17.921 35.843 0.2 18.39 6 107.6 1508.5
10 2 0 1 18.487 36.975 0.206 17.18 12 144.1 5046.8
11 1 0 4 20.044 40.089 0.222 14.36 12 38.1 295.0
12 2 0 2 20.103 40.206 0.223 14.27 12 78.7 1250.3
13 2 0 3 22.581 45.163 0.249 11.0 12 140.9 3090.1
14 1 1 4 23.953 47.905 0.264 9.62 12 31.7 136.7
15 2 1 0 24.021 48.041 0.264 9.56 12 56.1 426.0
16 1 0 5 24.368 48.737 0.268 9.25 12 22.8 68.3
17 2 1 1 24.469 48.938 0.269 9.17 24 61.1 969.6
18 2 0 4 25.732 51.463 0.282 8.18 12 119.2 1644.5
19 2 1 2 25.78 51.56 0.282 8.14 24 7.8 13.9
20 0 0 6 27.349 54.698 0.298 7.12 2 131.5 290.4
21 3 0 0 27.488 54.977 0.3 7.03 6 2.1 0.2
22 2 1 3 27.866 55.732 0.303 6.82 24 105.5 2146.8
23 3 0 1 27.897 55.793 0.304 6.8 12 88.0 745.3
24 1 0 6 28.979 57.958 0.314 6.24 12 71.7 453.8
25 3 0 2 29.098 58.197 0.316 6.18 12 119.8 1255.1
26 2 0 5 29.418 58.836 0.319 6.03 12 197.3 3324.7
27 2 1 4 30.625 61.25 0.331 5.51 24 40.0 249.2
28 3 0 3 31.035 62.071 0.335 5.35 12 74.8 424.0
29 1 1 6 32.08 64.16 0.345 4.98 12 59.7 251.2
30 2 2 0 32.207 64.413 0.346 4.94 6 240.9 2027.2
31 2 0 6 33.569 67.138 0.359 4.52 12 74.2 352.1
32 3 0 4 33.638 67.275 0.36 4.5 12 33.2 70.1
33 2 2 2 33.679 67.358 0.36 4.49 12 81.9 425.6
34 3 1 0 33.693 67.385 0.36 4.48 12 5.1 1.6
35 1 0 7 33.892 67.784 0.362 4.43 12 71.1 316.6
36 2 1 5 33.974 67.947 0.363 4.41 24 42.4 224.5
37 3 1 1 34.056 68.111 0.364 4.38 24 3.1 1.2
38 3 1 2 35.134 70.267 0.374 4.11 24 52.6 321.6
39 3 0 5 36.847 73.694 0.389 3.75 12 67.3 240.5
40 3 1 3 36.9 73.799 0.39 3.74 24 32.6 112.4
41 0 0 8 37.774 75.548 0.398 3.58 2 186.6 294.1
42 2 1 6 37.865 75.731 0.398 3.57 24 6.3 4.0
43 2 2 4 37.931 75.861 0.399 3.56 12 109.0 598.4
44 4 0 0 37.983 75.966 0.399 3.55 6 75.7 143.9
45 2 0 7 38.172 76.345 0.401 3.52 12 86.6 373.6
46 4 0 1 38.329 76.657 0.403 3.49 12 85.1 358.1
47 1 0 8 39.166 78.333 0.41 3.37 12 46.4 102.6
48 3 1 4 39.321 78.643 0.411 3.34 24 13.0 16.1
49 4 0 2 39.36 78.72 0.412 3.34 12 47.3 105.8
50 3 0 6 40.635 81.269 0.423 3.18 12 66.4 198.4
51 4 0 3 41.064 82.127 0.426 3.13 12 81.1 291.3
52 1 1 8 41.913 83.827 0.434 3.05 12 43.8 82.6
53 3 2 0 42.117 84.234 0.435 3.03 12 73.7 232.8
54 2 1 7 42.302 84.604 0.437 3.01 24 87.1 647.0
55 3 1 5 42.378 84.756 0.438 3.0 24 27.6 64.7
56 3 2 1 42.454 84.908 0.438 3.0 24 5.6 2.7
57 2 0 8 43.275 86.549 0.445 2.93 12 56.1 130.8
58 4 0 4 43.427 86.853 0.446 2.92 12 81.7 276.1
59 3 2 2 43.465 86.929 0.447 2.92 24 115.0 1094.1
60 2 2 6 44.72 89.441 0.457 2.84 12 85.0 290.7
61 4 1 0 44.834 89.668 0.458 2.84 12 18.8 14.2
62 1 0 9 44.917 89.834 0.458 2.83 12 39.0 61.0
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 0 0 2 8.809 17.618 5.03 5208.2 89.7 90.2 5.6
2 1 0 0 8.85 17.701 5.00649 464.4 8.0 8.0 5.6
3 1 0 1 9.896 19.791 4.48213 1262.6 21.7 21.8 5.6
4 1 0 2 12.537 25.075 3.54841 5805.2 100.0 100.0 5.6
5 1 1 0 15.455 30.911 2.8905 84.3 1.5 1.4 5.6
6 1 0 3 16.05 32.099 2.78611 2038.8 35.1 34.9 5.6
7 0 0 4 17.835 35.67 2.515 1193.0 20.6 20.4 5.7
8 1 1 2 17.9 35.8 2.50617 5764.5 99.3 98.4 5.7
9 2 0 1 18.487 36.975 2.42917 5046.8 86.9 86.1 5.7
10 1 0 4 20.044 40.089 2.24737 295.0 5.1 5.0 5.7
11 2 0 2 20.103 40.206 2.24106 1250.3 21.5 21.3 5.7
12 2 0 3 22.581 45.163 2.00597 3090.1 53.2 52.3 5.7
13 1 1 4 23.953 47.905 1.89734 136.7 2.4 2.3 5.7
14 2 1 0 24.021 48.041 1.89228 426.0 7.3 7.2 5.7
15 1 0 5 24.368 48.737 1.86688 68.3 1.2 1.2 5.7
16 2 1 1 24.469 48.938 1.85966 969.6 16.7 16.3 5.7
17 2 0 4 25.732 51.463 1.7742 1644.5 28.3 27.6 5.8
18 0 0 6 27.349 54.698 1.67667 290.4 5.0 4.9 5.8
19 2 1 3 27.866 55.732 1.64799 2146.8 37.0 35.8 5.8
20 3 0 1 27.897 55.793 1.64633 745.3 12.8 12.4 5.8
21 1 0 6 28.979 57.958 1.58988 453.8 7.8 7.6 5.8
22 3 0 2 29.098 58.197 1.58393 1255.1 21.6 20.9 5.8
23 2 0 5 29.418 58.836 1.56823 3324.7 57.3 55.3 5.8
24 2 1 4 30.625 61.25 1.51208 249.2 4.3 4.1 5.8
25 3 0 3 31.035 62.071 1.49404 424.0 7.3 7.0 5.8
26 1 1 6 32.08 64.16 1.45033 251.2 4.3 4.1 5.9
27 2 2 0 32.207 64.413 1.44525 2027.2 34.9 33.4 5.9
28 2 0 6 33.569 67.138 1.39306 352.1 6.1 5.8 5.9
29 3 0 4 33.638 67.275 1.39055 70.1 1.2 1.1 5.9
30 2 2 2 33.679 67.358 1.38905 427.2 7.4 7.0 5.9
31 1 0 7 33.892 67.784 1.38136 316.6 5.5 5.2 5.9
32 2 1 5 33.974 67.947 1.37842 224.5 3.9 3.7 5.9
33 3 1 2 35.134 70.267 1.33849 321.6 5.5 5.2 5.9
34 3 0 5 36.847 73.694 1.28449 240.5 4.1 3.9 6.0
35 3 1 3 36.9 73.799 1.28291 112.4 1.9 1.8 6.0
36 0 0 8 37.774 75.548 1.2575 294.1 5.1 4.8 6.0
37 2 2 4 37.931 75.861 1.25308 598.4 10.3 9.7 6.0
38 4 0 0 37.983 75.966 1.25162 143.9 2.5 2.3 6.0
39 2 0 7 38.172 76.345 1.24635 373.6 6.4 6.0 6.0
40 4 0 1 38.329 76.657 1.24205 358.1 6.2 5.8 6.0
41 1 0 8 39.166 78.333 1.21962 102.6 1.8 1.6 6.0
42 4 0 2 39.36 78.72 1.21459 105.8 1.8 1.7 6.0
43 3 0 6 40.635 81.269 1.1828 198.4 3.4 3.2 6.1
44 4 0 3 41.064 82.127 1.17261 291.3 5.0 4.6 6.1
45 1 1 8 41.913 83.827 1.1531 82.6 1.4 1.3 6.1
46 3 2 0 42.117 84.234 1.14857 232.8 4.0 3.7 6.1
47 2 1 7 42.302 84.604 1.14449 647.0 11.1 10.2 6.1
48 3 1 5 42.378 84.756 1.14282 64.7 1.1 1.0 6.1
49 2 0 8 43.275 86.549 1.12369 130.8 2.3 2.1 6.1
50 4 0 4 43.427 86.853 1.12053 276.1 4.8 4.3 6.1
51 3 2 2 43.465 86.929 1.11975 1094.1 18.8 17.2 6.1
52 2 2 6 44.72 89.441 1.0947 290.7 5.0 4.5 6.2
53 1 0 9 44.917 89.834 1.09092 61.0 1.1 1.0 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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