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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HANSWILKEITE
2, syn
KFeS(2)
Monoclinic C 2/c Z = 4
C2/c
8 .12 .23
Ref.Str.:
Bronger W., Kyas A., Muller P. (1987)
* J. Solid State Chem., 70, 262-270
Doi:10.1016/0022-4596(87)90065-X
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.084 alpha = 90.0
b = 11.303 beta = 113.2
c = 5.394 gamma = 90.0
Unit cell volume (cub. angs.) = 396.97
Molar volume ( cub.cm/mol.) = 59.78
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.9967 0.25 0.0 Fe = 1.00
2 0.0 0.3572 0.25 0.0 K = 1.00
3 0.196 0.1098 0.1068 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.9967 0.25
2 2 0.0 0.3572 0.25
3 3 0.196 0.1098 0.1068
4 1 0.0 0.0033 0.75
5 2 0.0 0.6428 0.75
6 3 0.804 0.8902 0.8932
7 3 0.196 0.8902 0.6068
8 3 0.804 0.1098 0.3932
9 1 0.5 0.5033 0.75
10 2 0.5 0.1428 0.75
11 3 0.696 0.3902 0.6068
12 1 0.5 0.4967 0.25
13 2 0.5 0.8572 0.25
14 3 0.304 0.6098 0.3932
15 3 0.696 0.6098 0.1068
16 3 0.304 0.3902 0.8932
X-ray density (g/cm cub.) = 2.66
MU (1/cm) = 335.787 Mass attenuation coefficient (cm**2/g) = 126.207
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.144 4
2.237 3
2.2305 3
2.2305 3
2.237 3
2 K 3.78 8
3.345 3
3.345 3
3.4273 3
3.3056 3
3.475 3
3.475 3
3.3056 3
3.4273 3
3 S 4.368 7
3.5608 3
3.6654 3
3.6654 3
3.9617 3
3.6712 3
3.7558 3
3.557 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 0 2 0 9.106 18.213 0.088 76.91 2 103.2 1040.2
2 1 1 0 9.122 18.244 0.089 76.64 4 83.6 1359.2
3 1 1 -1 11.264 22.529 0.109 49.52 4 11.9 17.8
4 0 2 1 13.886 27.773 0.134 31.89 4 1.1 0.1
5 1 3 0 15.919 31.839 0.153 23.8 4 125.3 948.0
6 2 0 0 15.947 31.894 0.154 23.71 2 69.6 145.9
7 1 1 1 16.133 32.266 0.155 23.12 4 105.1 648.5
8 1 3 -1 17.282 34.564 0.166 19.91 4 24.8 31.0
9 2 2 -1 17.857 35.714 0.171 18.54 4 151.8 1084.2
10 0 4 0 18.454 36.907 0.177 17.25 2 56.2 69.1
11 2 2 0 18.486 36.972 0.177 17.18 4 56.6 139.7
12 1 1 -2 19.937 39.875 0.191 14.54 4 23.2 19.9
13 1 3 1 20.904 41.808 0.199 13.08 4 92.8 285.7
14 2 0 -2 20.927 41.854 0.2 13.05 2 96.5 154.2
15 0 0 2 21.151 42.302 0.202 12.74 2 114.6 212.3
16 0 4 1 21.367 42.734 0.204 12.45 4 37.3 44.1
17 3 1 -1 22.792 45.585 0.217 10.77 4 33.3 30.4
18 2 2 -2 22.996 45.993 0.218 10.55 4 58.9 92.9
19 0 2 2 23.204 46.409 0.22 10.34 4 62.1 101.1
20 1 3 -2 24.072 48.145 0.228 9.51 4 162.3 635.9
21 2 4 -1 24.287 48.575 0.23 9.32 4 14.3 4.8
22 2 2 1 24.513 49.025 0.232 9.13 4 52.4 63.6
23 1 5 0 24.762 49.523 0.234 8.92 4 60.5 82.9
24 2 4 0 24.781 49.561 0.234 8.91 4 88.7 178.1
25 3 1 0 24.812 49.625 0.235 8.88 4 10.1 2.3
26 1 5 -1 25.729 51.457 0.243 8.18 4 43.4 39.1
27 3 1 -2 25.779 51.558 0.243 8.14 4 87.0 156.5
28 1 1 2 26.161 52.321 0.246 7.87 4 95.1 180.6
29 3 3 -1 26.577 53.155 0.25 7.59 4 8.5 1.4
30 0 6 0 28.347 56.694 0.265 6.56 2 58.6 28.6
31 3 3 0 28.399 56.798 0.266 6.53 4 145.2 349.6
32 1 5 1 28.488 56.976 0.267 6.49 4 75.5 93.8
33 2 4 -2 28.506 57.012 0.267 6.48 4 59.4 58.0
34 0 4 2 28.685 57.37 0.268 6.39 4 44.5 32.0
35 3 3 -2 29.283 58.566 0.273 6.1 4 86.6 116.1
36 1 3 2 29.634 59.267 0.276 5.93 4 81.1 99.1
37 2 4 1 29.82 59.64 0.278 5.85 4 14.3 3.1
38 0 6 1 30.526 61.052 0.284 5.55 4 11.8 2.0
39 1 1 -3 30.624 61.249 0.285 5.51 4 0.8 0.0
40 1 5 -2 31.085 62.17 0.289 5.34 4 148.0 296.6
41 3 1 1 31.128 62.256 0.289 5.32 4 10.4 1.5
42 4 0 -2 31.687 63.375 0.294 5.11 2 178.4 206.6
43 2 2 -3 31.713 63.425 0.294 5.11 4 15.0 2.9
44 4 2 -1 32.039 64.079 0.297 4.99 4 18.1 4.2
45 2 0 2 32.189 64.379 0.298 4.94 2 168.6 178.3
46 3 1 -3 32.791 65.582 0.303 4.75 4 78.3 73.8
47 2 6 -1 32.861 65.723 0.303 4.73 4 84.8 86.3
48 3 5 -1 33.234 66.468 0.306 4.61 4 46.6 25.4
49 2 6 0 33.269 66.538 0.307 4.6 4 122.7 176.1
50 4 2 -2 33.272 66.544 0.307 4.6 4 68.8 55.3
51 4 0 0 33.332 66.665 0.307 4.59 2 124.5 90.2
52 2 2 2 33.761 67.523 0.311 4.46 4 66.7 50.4
53 1 3 -3 33.808 67.616 0.311 4.45 4 29.4 9.7
54 3 3 1 34.286 68.572 0.315 4.32 4 43.8 21.1
55 0 2 3 34.327 68.653 0.315 4.31 4 106.8 124.7
56 1 7 0 34.801 69.601 0.319 4.19 4 24.5 6.4
57 3 5 0 34.842 69.684 0.319 4.18 4 130.5 180.8
58 4 2 0 34.878 69.756 0.32 4.17 4 58.0 35.6
59 1 7 -1 35.593 71.185 0.325 4.01 4 27.3 7.6
60 3 5 -2 35.634 71.269 0.326 4.0 4 26.2 7.0
61 3 3 -3 35.874 71.748 0.328 3.95 4 74.4 55.5
62 1 5 2 35.951 71.902 0.328 3.93 4 16.9 2.9
63 2 4 -3 36.359 72.718 0.331 3.84 4 23.7 5.5
64 2 6 -2 36.452 72.905 0.332 3.83 4 104.3 105.6
65 0 6 2 36.609 73.219 0.333 3.79 4 96.3 89.3
66 4 4 -1 36.666 73.331 0.334 3.78 4 35.4 12.0
67 2 6 1 37.615 75.23 0.341 3.61 4 23.4 5.0
68 4 4 -2 37.828 75.655 0.343 3.57 4 31.4 9.0
69 1 1 3 37.859 75.719 0.343 3.57 4 34.5 10.8
70 1 7 1 37.927 75.854 0.344 3.56 4 72.5 47.5
71 2 4 2 38.292 76.584 0.346 3.5 4 24.1 5.1
72 4 2 -3 38.387 76.775 0.347 3.48 4 26.4 6.2
73 0 4 3 38.83 77.66 0.35 3.41 4 10.5 1.0
74 0 8 0 39.278 78.555 0.354 3.35 2 132.3 74.5
75 4 4 0 39.357 78.713 0.354 3.34 4 11.7 1.2
76 1 5 -3 39.803 79.606 0.358 3.28 4 30.1 7.6
77 5 1 -1 39.988 79.975 0.359 3.26 4 59.3 29.1
78 5 1 -2 39.988 79.977 0.359 3.26 4 30.3 7.6
79 1 7 -2 40.215 80.429 0.361 3.23 4 12.5 1.3
80 3 5 1 40.253 80.506 0.361 3.22 4 25.2 5.2
81 3 1 2 40.598 81.195 0.364 3.18 4 19.1 2.9
82 1 3 3 40.788 81.577 0.365 3.16 4 19.0 2.9
83 0 8 1 41.169 82.338 0.368 3.12 4 67.8 36.4
84 4 2 1 41.418 82.837 0.37 3.09 4 80.3 50.6
85 2 0 -4 41.557 83.115 0.371 3.08 2 160.2 100.3
86 3 5 -3 41.762 83.523 0.372 3.06 4 62.7 30.5
87 3 7 -1 42.169 84.337 0.375 3.02 4 1.0 0.0
88 4 4 -3 42.749 85.499 0.379 2.97 4 16.9 2.2
89 3 1 -4 42.853 85.707 0.38 2.97 4 60.5 27.5
90 5 3 -1 42.882 85.763 0.38 2.96 4 53.1 21.2
91 5 3 -2 42.882 85.765 0.38 2.96 4 94.3 66.8
92 2 2 -4 42.999 85.998 0.381 2.95 4 60.9 27.8
93 1 1 -4 43.155 86.309 0.382 2.94 4 39.8 11.8
94 2 8 -1 43.267 86.534 0.383 2.93 4 4.7 0.2
95 3 3 2 43.485 86.969 0.385 2.92 4 100.1 74.3
96 2 8 0 43.64 87.28 0.386 2.91 4 43.4 13.9
97 3 7 0 43.664 87.329 0.386 2.91 4 12.8 1.2
98 2 6 -3 43.665 87.33 0.386 2.91 4 1.4 0.0
99 5 1 0 43.742 87.484 0.386 2.9 4 82.6 50.2
100 5 1 -3 43.744 87.488 0.387 2.9 4 6.5 0.3
101 4 6 -1 43.959 87.917 0.388 2.89 4 26.2 5.0
102 3 7 -2 44.412 88.823 0.391 2.86 4 24.1 4.2
103 1 7 2 44.712 89.424 0.393 2.84 4 25.1 4.5
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 1 1 0 9.122 18.244 5.64199 2399.3 100.0 100.0 5.6
2 1 3 0 15.919 31.839 3.26106 1093.9 45.6 45.1 5.6
3 1 1 1 16.133 32.266 3.21902 648.5 27.0 26.7 5.6
4 1 3 -1 17.282 34.564 3.01087 31.0 1.3 1.3 5.7
5 2 2 -1 17.857 35.714 2.91694 1084.2 45.2 44.6 5.7
6 0 4 0 18.454 36.907 2.82575 69.1 2.9 2.8 5.7
7 2 2 0 18.486 36.972 2.82099 139.7 5.8 5.7 5.7
8 1 3 1 20.904 41.808 2.50687 439.9 18.3 18.0 5.7
9 0 0 2 21.151 42.302 2.47891 212.3 8.8 8.7 5.7
10 0 4 1 21.367 42.734 2.45499 44.1 1.8 1.8 5.7
11 3 1 -1 22.792 45.585 2.30892 30.4 1.3 1.2 5.7
12 2 2 -2 22.996 45.993 2.28955 92.9 3.9 3.8 5.7
13 0 2 2 23.204 46.409 2.27013 101.1 4.2 4.1 5.7
14 1 3 -2 24.072 48.145 2.19289 635.9 26.5 25.8 5.7
15 2 2 1 24.513 49.025 2.15587 63.6 2.7 2.6 5.7
16 2 4 0 24.781 49.561 2.13401 261.0 10.9 10.6 5.7
17 1 5 -1 25.729 51.457 2.06045 39.1 1.6 1.6 5.8
18 3 1 -2 25.779 51.558 2.05669 156.5 6.5 6.3 5.8
19 1 1 2 26.161 52.321 2.02876 180.6 7.5 7.3 5.8
20 0 6 0 28.347 56.694 1.88383 28.6 1.2 1.1 5.8
21 3 3 0 28.399 56.798 1.88066 349.6 14.6 14.0 5.8
22 1 5 1 28.488 56.976 1.87528 151.8 6.3 6.1 5.8
23 0 4 2 28.685 57.37 1.86348 32.0 1.3 1.3 5.8
24 3 3 -2 29.283 58.566 1.82871 116.1 4.8 4.6 5.8
25 1 3 2 29.634 59.267 1.80899 99.1 4.1 4.0 5.8
26 1 5 -2 31.085 62.17 1.73242 296.6 12.4 11.8 5.8
27 4 0 -2 31.687 63.375 1.70281 209.5 8.7 8.3 5.9
28 2 0 2 32.189 64.379 1.67904 178.3 7.4 7.1 5.9
29 3 1 -3 32.791 65.582 1.65158 73.8 3.1 2.9 5.9
30 2 6 -1 32.861 65.723 1.64844 86.3 3.6 3.4 5.9
31 3 5 -1 33.234 66.468 1.63205 25.4 1.1 1.0 5.9
32 2 6 0 33.269 66.538 1.63053 231.3 9.6 9.1 5.9
33 4 0 0 33.332 66.665 1.62779 90.2 3.8 3.6 5.9
34 2 2 2 33.761 67.523 1.60951 50.4 2.1 2.0 5.9
35 0 2 3 34.327 68.653 1.58618 124.7 5.2 4.9 5.9
36 3 5 0 34.842 69.684 1.56562 180.8 7.5 7.1 5.9
37 4 2 0 34.878 69.756 1.5642 35.6 1.5 1.4 5.9
38 3 3 -3 35.874 71.748 1.52636 55.5 2.3 2.2 5.9
39 2 6 -2 36.452 72.905 1.50544 105.6 4.4 4.1 6.0
40 0 6 2 36.609 73.219 1.49988 89.3 3.7 3.5 6.0
41 1 7 1 37.927 75.854 1.45522 47.5 2.0 1.8 6.0
42 0 8 0 39.278 78.555 1.41288 74.5 3.1 2.9 6.0
43 5 1 -1 39.988 79.975 1.39189 36.6 1.5 1.4 6.0
44 0 8 1 41.169 82.338 1.35878 36.4 1.5 1.4 6.1
45 4 2 1 41.418 82.837 1.35206 50.6 2.1 1.9 6.1
46 2 0 -4 41.557 83.115 1.34836 100.3 4.2 3.8 6.1
47 3 5 -3 41.762 83.523 1.34296 30.5 1.3 1.2 6.1
48 5 3 -2 42.882 85.765 1.31442 115.6 4.8 4.4 6.1
49 2 2 -4 42.999 85.998 1.31155 27.8 1.2 1.1 6.1
50 3 3 2 43.485 86.969 1.29979 74.3 3.1 2.8 6.1
51 5 1 0 43.742 87.484 1.29367 50.5 2.1 1.9 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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