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
1
KFeS(2)
Monoclinic C 2/c Z = 4
C2/c
8 .12 .23
Ref.Str.:
Clark J.R., Brown G.E. (1980)
* Amer. Mineral., 65, 477-482
R: IMA 2022-041. Locality - Nahal Gorer, Hatrurim basin,
Negev Desert, Israel. The coordinates of atoms
are from synthetic HANSWILKEITE. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.0914 alpha = 90.0
b = 11.3154 beta = 113.24
c = 5.3992 gamma = 90.0
Unit cell volume (cub. angs.) = 398.08
Molar volume ( cub.cm/mol.) = 59.94
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.) = 2.65
MU (1/cm) = 334.856 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
2.2397 3
2.2319 3
2.2319 3
2.2397 3
2 K 3.78 8
3.3488 3
3.3488 3
3.4316 3
3.3072 3
3.4784 3
3.4784 3
3.3072 3
3.4316 3
3 S 4.368 7
3.5639 3
3.6691 3
3.6691 3
3.9647 3
3.6758 3
3.7575 3
3.561 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 9.096 18.193 0.088 77.09 2 103.2 1037.1
2 1 1 0 9.115 18.229 0.089 76.77 4 83.6 1354.2
3 1 1 -1 11.251 22.502 0.109 49.65 4 11.9 17.8
4 0 2 1 13.875 27.749 0.134 31.94 4 1.1 0.1
5 1 3 0 15.903 31.806 0.153 23.85 4 125.3 945.3
6 2 0 0 15.935 31.87 0.153 23.75 2 69.7 145.4
7 1 1 1 16.125 32.25 0.155 23.15 4 105.1 645.8
8 1 3 -1 17.262 34.524 0.166 19.96 4 24.8 30.9
9 2 2 -1 17.835 35.671 0.171 18.59 4 151.9 1082.1
10 0 4 0 18.433 36.866 0.177 17.29 2 56.2 69.0
11 2 2 0 18.47 36.941 0.177 17.21 4 56.6 139.2
12 1 1 -2 19.918 39.835 0.19 14.57 4 23.2 19.8
13 1 3 1 20.888 41.777 0.199 13.1 4 92.8 284.8
14 2 0 -2 20.9 41.801 0.199 13.08 2 96.5 153.9
15 0 0 2 21.137 42.274 0.202 12.76 2 114.6 211.5
16 0 4 1 21.345 42.69 0.203 12.48 4 37.4 44.0
17 3 1 -1 22.766 45.533 0.216 10.8 4 33.3 30.3
18 2 2 -2 22.967 45.935 0.218 10.58 4 58.9 92.7
19 0 2 2 23.187 46.374 0.22 10.36 4 62.1 100.8
20 1 3 -2 24.047 48.094 0.228 9.54 4 162.3 634.5
21 2 4 -1 24.258 48.516 0.23 9.35 4 14.3 4.8
22 2 2 1 24.499 48.997 0.232 9.14 4 52.4 63.4
23 1 5 0 24.734 49.467 0.234 8.95 4 60.5 82.7
24 2 4 0 24.756 49.512 0.234 8.93 4 88.8 177.6
25 3 1 0 24.793 49.586 0.234 8.9 4 10.1 2.3
26 1 5 -1 25.698 51.396 0.242 8.2 4 43.4 39.0
27 3 1 -2 25.745 51.489 0.243 8.17 4 87.1 156.3
28 1 1 2 26.147 52.294 0.246 7.88 4 95.1 179.9
29 3 3 -1 26.546 53.093 0.25 7.61 4 8.5 1.4
30 0 6 0 28.313 56.626 0.265 6.58 2 58.6 28.5
31 3 3 0 28.374 56.748 0.266 6.55 4 145.3 348.6
32 1 5 1 28.461 56.921 0.266 6.5 4 75.5 93.6
33 2 4 -2 28.47 56.94 0.266 6.5 4 59.4 57.9
34 0 4 2 28.659 57.318 0.268 6.4 4 44.5 31.9
35 3 3 -2 29.244 58.487 0.273 6.11 4 86.7 116.0
36 1 3 2 29.614 59.228 0.276 5.94 4 81.1 98.8
37 2 4 1 29.797 59.594 0.278 5.86 4 14.3 3.0
38 0 6 1 30.491 60.982 0.284 5.57 4 11.8 2.0
39 1 1 -3 30.596 61.192 0.285 5.53 4 0.8 0.0
40 1 5 -2 31.049 62.098 0.288 5.35 4 148.1 296.1
41 3 1 1 31.11 62.22 0.289 5.33 4 10.4 1.4
42 4 0 -2 31.645 63.29 0.293 5.13 2 178.5 206.3
43 2 2 -3 31.675 63.35 0.294 5.12 4 15.0 2.9
44 4 2 -1 32.004 64.007 0.296 5.0 4 18.1 4.1
45 2 0 2 32.174 64.349 0.298 4.95 2 168.6 177.5
46 3 1 -3 32.747 65.493 0.302 4.76 4 78.3 73.7
47 2 6 -1 32.82 65.64 0.303 4.74 4 84.8 86.1
48 3 5 -1 33.193 66.386 0.306 4.63 4 46.6 25.4
49 4 2 -2 33.227 66.454 0.306 4.62 4 68.8 55.2
50 2 6 0 33.231 66.463 0.306 4.62 4 122.8 175.7
51 4 0 0 33.305 66.611 0.307 4.59 2 124.5 89.9
52 2 2 2 33.743 67.486 0.311 4.47 4 66.7 50.2
53 1 3 -3 33.774 67.548 0.311 4.46 4 29.4 9.7
54 3 3 1 34.263 68.525 0.315 4.33 4 43.9 21.0
55 0 2 3 34.3 68.601 0.315 4.32 4 106.8 124.3
56 1 7 0 34.758 69.516 0.319 4.2 4 24.5 6.4
57 3 5 0 34.806 69.612 0.319 4.19 4 130.6 180.4
58 4 2 0 34.848 69.697 0.319 4.18 4 58.0 35.5
59 1 7 -1 35.547 71.095 0.325 4.02 4 27.3 7.5
60 3 5 -2 35.586 71.172 0.325 4.01 4 26.2 7.0
61 3 3 -3 35.825 71.65 0.327 3.96 4 74.5 55.4
62 1 5 2 35.92 71.84 0.328 3.94 4 16.9 2.8
63 2 4 -3 36.314 72.628 0.331 3.85 4 23.7 5.5
64 2 6 -2 36.404 72.809 0.332 3.84 4 104.3 105.4
65 0 6 2 36.57 73.14 0.333 3.8 4 96.3 89.1
66 4 4 -1 36.622 73.244 0.333 3.79 4 35.4 12.0
67 2 6 1 37.578 75.156 0.341 3.62 4 23.4 5.0
68 4 4 -2 37.775 75.551 0.342 3.58 4 31.5 8.9
69 1 1 3 37.836 75.673 0.343 3.57 4 34.6 10.8
70 1 7 1 37.884 75.767 0.343 3.56 4 72.6 47.4
71 2 4 2 38.265 76.53 0.346 3.5 4 24.1 5.1
72 4 2 -3 38.331 76.662 0.347 3.49 4 26.5 6.2
73 0 4 3 38.795 77.59 0.35 3.42 4 10.5 1.0
74 0 8 0 39.226 78.453 0.354 3.36 2 132.4 74.3
75 4 4 0 39.319 78.637 0.354 3.34 4 11.7 1.1
76 1 5 -3 39.758 79.517 0.358 3.29 4 30.2 7.5
77 5 1 -2 39.934 79.868 0.359 3.26 4 30.3 7.6
78 5 1 -1 39.943 79.885 0.359 3.26 4 59.3 29.0
79 1 7 -2 40.163 80.327 0.361 3.23 4 12.6 1.3
80 3 5 1 40.218 80.437 0.361 3.23 4 25.2 5.2
81 3 1 2 40.576 81.152 0.364 3.19 4 19.1 2.9
82 1 3 3 40.76 81.519 0.365 3.16 4 19.0 2.9
83 0 8 1 41.116 82.232 0.368 3.13 4 67.8 36.3
84 4 2 1 41.39 82.78 0.37 3.1 4 80.3 50.4
85 2 0 -4 41.509 83.018 0.37 3.09 2 160.3 100.1
86 3 5 -3 41.702 83.404 0.372 3.07 4 62.7 30.5
87 3 7 -1 42.112 84.224 0.375 3.03 4 1.0 0.0
88 4 4 -3 42.685 85.369 0.379 2.98 4 16.9 2.1
89 3 1 -4 42.795 85.59 0.38 2.97 4 60.5 27.5
90 5 3 -2 42.822 85.644 0.38 2.97 4 94.3 66.7
91 5 3 -1 42.831 85.662 0.38 2.97 4 53.1 21.2
92 2 2 -4 42.948 85.896 0.381 2.96 4 61.0 27.8
93 1 1 -4 43.112 86.225 0.382 2.95 4 39.8 11.8
94 2 8 -1 43.207 86.414 0.383 2.94 4 4.7 0.2
95 3 3 2 43.457 86.914 0.384 2.92 4 100.2 74.0
96 2 8 0 43.584 87.167 0.385 2.91 4 43.4 13.8
97 2 6 -3 43.606 87.213 0.386 2.91 4 1.4 0.0
98 3 7 0 43.612 87.224 0.386 2.91 4 12.8 1.2
99 5 1 -3 43.676 87.352 0.386 2.91 4 6.5 0.3
100 5 1 0 43.702 87.405 0.386 2.9 4 82.6 50.0
101 4 6 -1 43.901 87.802 0.388 2.89 4 26.2 5.0
102 3 7 -2 44.347 88.694 0.391 2.86 4 24.2 4.2
103 1 7 2 44.664 89.327 0.393 2.85 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 9.115 18.229 5.64656 2391.3 100.0 100.0 5.6
2 1 3 0 15.903 31.806 3.26433 945.3 39.5 39.1 5.6
3 2 0 0 15.935 31.87 3.2579 145.4 6.1 6.0 5.6
4 1 1 1 16.125 32.25 3.22055 645.8 27.0 26.7 5.6
5 1 3 -1 17.262 34.524 3.0143 30.9 1.3 1.3 5.7
6 2 2 -1 17.835 35.671 2.92037 1082.1 45.3 44.6 5.7
7 0 4 0 18.433 36.866 2.82885 69.0 2.9 2.8 5.7
8 2 2 0 18.47 36.941 2.82328 139.2 5.8 5.7 5.7
9 1 3 1 20.888 41.777 2.50868 438.7 18.3 18.0 5.7
10 0 0 2 21.137 42.274 2.48048 211.5 8.8 8.7 5.7
11 0 4 1 21.345 42.69 2.45741 44.0 1.8 1.8 5.7
12 3 1 -1 22.766 45.533 2.31141 30.3 1.3 1.2 5.7
13 2 2 -2 22.967 45.935 2.29227 92.7 3.9 3.8 5.7
14 0 2 2 23.187 46.374 2.27174 100.8 4.2 4.1 5.7
15 1 3 -2 24.047 48.094 2.19508 634.5 26.5 25.8 5.7
16 2 2 1 24.499 48.997 2.15704 63.4 2.7 2.6 5.7
17 2 4 0 24.756 49.512 2.136 260.3 10.9 10.6 5.7
18 1 5 -1 25.698 51.396 2.06274 39.0 1.6 1.6 5.8
19 3 1 -2 25.745 51.489 2.05927 156.3 6.5 6.3 5.8
20 1 1 2 26.147 52.294 2.02974 179.9 7.5 7.3 5.8
21 0 6 0 28.313 56.626 1.8859 28.5 1.2 1.1 5.8
22 3 3 0 28.374 56.748 1.88219 348.6 14.6 14.0 5.8
23 1 5 1 28.461 56.921 1.87694 151.5 6.3 6.1 5.8
24 0 4 2 28.659 57.318 1.86504 31.9 1.3 1.3 5.8
25 3 3 -2 29.244 58.487 1.83094 116.0 4.8 4.7 5.8
26 1 3 2 29.614 59.228 1.81009 98.8 4.1 4.0 5.8
27 1 5 -2 31.049 62.098 1.73422 296.1 12.4 11.8 5.8
28 4 0 -2 31.645 63.29 1.70486 206.3 8.6 8.2 5.9
29 2 0 2 32.174 64.349 1.67975 177.5 7.4 7.1 5.9
30 3 1 -3 32.747 65.493 1.65357 73.7 3.1 2.9 5.9
31 2 6 -1 32.82 65.64 1.65029 86.1 3.6 3.4 5.9
32 3 5 -1 33.193 66.386 1.63382 25.4 1.1 1.0 5.9
33 2 6 0 33.231 66.463 1.63216 230.9 9.7 9.2 5.9
34 4 0 0 33.305 66.611 1.62895 89.9 3.8 3.6 5.9
35 2 2 2 33.743 67.486 1.61028 50.2 2.1 2.0 5.9
36 0 2 3 34.3 68.601 1.58724 124.3 5.2 4.9 5.9
37 3 5 0 34.806 69.612 1.56702 180.4 7.5 7.1 5.9
38 4 2 0 34.848 69.697 1.56536 35.5 1.5 1.4 5.9
39 3 3 -3 35.825 71.65 1.52818 55.4 2.3 2.2 5.9
40 2 6 -2 36.404 72.809 1.50715 105.4 4.4 4.1 6.0
41 0 6 2 36.57 73.14 1.50127 89.1 3.7 3.5 6.0
42 1 7 1 37.884 75.767 1.45663 47.4 2.0 1.8 6.0
43 0 8 0 39.226 78.453 1.41442 74.3 3.1 2.9 6.0
44 5 1 -1 39.943 79.885 1.39319 36.6 1.5 1.4 6.0
45 0 8 1 41.116 82.232 1.36022 36.3 1.5 1.4 6.1
46 4 2 1 41.39 82.78 1.35283 50.4 2.1 1.9 6.1
47 2 0 -4 41.509 83.018 1.34964 100.1 4.2 3.8 6.1
48 3 5 -3 41.702 83.404 1.34453 30.5 1.3 1.2 6.1
49 5 3 -2 42.822 85.644 1.31591 115.3 4.8 4.4 6.1
50 2 2 -4 42.948 85.896 1.31281 27.8 1.2 1.1 6.1
51 3 3 2 43.457 86.914 1.30044 74.0 3.1 2.8 6.1
52 5 1 0 43.702 87.405 1.2946 50.0 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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