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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BUTLERITE
1, f-hohmannite
Fe[SO(4)](OH).2H(2)O
Monoclinic P 2(1)/m Z = 2
R =0.12
27 .4 .1990
Ref.Str.:
L.Fanfani, A.Nunzi, P.F.Zanazzi (1971)
* Amer. Mineral., 56, 751-757
Reserv:
O(pos.7) = H(2)O
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.5 alpha = 90.0
b = 7.37 beta = 108.38
c = 5.84 gamma = 90.0
Unit cell volume (cub. angs.) = 265.49
Molar volume ( cub.cm/mol.) = 79.96
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 0.95 Fe = 1.00
2 0.3809 0.25 0.353 1.12 S = 1.00
3 0.2476 0.0885 0.2697 1.63 O = 1.00
4 0.4559 0.25 0.6098 1.71 O = 1.00
5 0.5587 0.25 0.263 3.53 O = 1.00
6 0.1023 0.75 0.0886 1.51 OH = 1.00
7 0.1844 0.0133 0.7647 2.95 O = 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 0.3809 0.25 0.353
3 3 0.2476 0.0885 0.2697
4 4 0.4559 0.25 0.6098
5 5 0.5587 0.25 0.263
6 6 0.1023 0.75 0.0886
7 7 0.1844 0.0133 0.7647
8 1 0.0 0.5 0.0
9 2 0.6191 0.75 0.647
10 3 0.7524 0.5885 0.7303
11 4 0.5441 0.75 0.3902
12 5 0.4413 0.75 0.737
13 6 0.8977 0.25 0.9114
14 7 0.8156 0.5133 0.2353
15 3 0.2476 0.4115 0.2697
16 7 0.1844 0.4867 0.7647
17 3 0.7524 0.9115 0.7303
18 7 0.8156 0.9867 0.2353
X-ray density (g/cm cub.) = 2.51
MU (1/cm) = 116.551 Mass attenuation coefficient (cm**2/g) = 46.391
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.64 6
1.9743 3
1.9717 6
2.0912 7
1.9717 6
1.9743 3
2.0912 7
2 S 2.028 4
1.4623 3
1.4233 4
1.4124 5
1.4623 3
3 O 3.312 9
2.345 4
2.3574 5
2.7576 6
3.0954 7
2.8999 7
3.0948 4
2.8225 6
2.3805 3
2.8517 7
4 O 3.312 8
2.345 3
2.3242 5
2.8254 7
3.0948 3
2.8564 6
2.345 3
2.8254 7
3.0948 3
5 O 3.312 5
2.3574 3
2.3242 4
2.5982 7
2.3574 3
2.5982 7
6 OH 3.36 9
2.7576 3
2.8749 7
2.8225 3
2.8564 4
2.8735 7
2.7576 3
2.8749 7
2.8225 3
2.8735 7
7 O 3.312 8
2.8999 3
3.0954 3
2.8254 4
2.8749 6
2.5982 5
2.8735 6
2.8517 3
3.2664 7
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 0 0 8.338 16.675 0.081 92.17 2 23.2 140.4
2 0 0 1 9.288 18.576 0.09 73.85 2 29.5 181.8
3 1 0 -1 10.356 20.712 0.1 58.98 2 96.4 1554.8
4 1 1 0 10.9 21.8 0.106 53.03 4 26.2 207.0
5 0 1 1 11.65 23.3 0.113 46.16 4 31.2 255.6
6 1 1 -1 12.527 25.054 0.121 39.64 4 4.1 3.7
7 0 2 0 14.048 28.095 0.136 31.11 2 16.3 23.6
8 1 0 1 14.398 28.797 0.139 29.52 2 61.2 313.8
9 1 1 1 16.063 32.127 0.155 23.34 4 43.3 248.0
10 1 2 0 16.424 32.848 0.158 22.24 4 81.8 844.9
11 2 0 -1 16.497 32.994 0.159 22.03 2 19.2 23.1
12 2 0 0 16.859 33.717 0.162 21.02 2 25.7 39.5
13 0 2 1 16.947 33.894 0.163 20.78 4 56.6 378.2
14 1 2 -1 17.581 35.161 0.169 19.18 4 6.2 4.2
15 2 1 -1 17.988 35.976 0.173 18.24 4 18.0 33.4
16 1 0 -2 18.02 36.041 0.173 18.17 2 33.9 59.3
17 2 1 0 18.324 36.647 0.176 17.52 4 30.8 94.4
18 0 0 2 18.832 37.663 0.18 16.49 2 12.5 7.3
19 1 1 -2 19.409 38.818 0.186 15.43 4 14.3 17.9
20 0 1 2 20.173 40.345 0.193 14.16 4 24.8 49.3
21 1 2 1 20.334 40.668 0.194 13.91 4 32.8 85.1
22 2 0 -2 21.072 42.143 0.201 12.85 2 87.7 280.5
23 2 2 -1 21.936 43.872 0.209 11.74 4 31.5 66.1
24 2 0 1 21.946 43.892 0.209 11.73 2 48.5 78.4
25 2 2 0 22.221 44.443 0.211 11.4 4 3.8 0.9
26 2 1 -2 22.301 44.601 0.212 11.31 4 13.3 11.4
27 1 3 0 23.073 46.147 0.219 10.47 4 16.5 16.1
28 2 1 1 23.138 46.275 0.22 10.41 4 0.6 0.0
29 1 2 -2 23.155 46.31 0.22 10.39 4 15.4 13.9
30 1 0 2 23.164 46.328 0.22 10.38 2 56.0 92.4
31 0 3 1 23.47 46.939 0.223 10.08 4 1.2 0.1
32 0 2 2 23.82 47.641 0.226 9.74 4 18.9 19.7
33 1 3 -1 23.957 47.915 0.227 9.62 4 3.6 0.7
34 1 1 2 24.309 48.619 0.23 9.3 4 14.3 10.8
35 3 0 -1 24.427 48.855 0.231 9.2 2 21.7 12.3
36 3 1 -1 25.53 51.059 0.241 8.32 4 31.8 47.7
37 2 2 -2 25.709 51.418 0.242 8.19 4 34.8 56.3
38 3 0 0 25.787 51.573 0.243 8.14 2 17.8 7.3
39 1 3 1 26.162 52.324 0.246 7.87 4 27.2 33.1
40 2 2 1 26.464 52.928 0.249 7.67 4 48.7 103.0
41 3 1 0 26.848 53.697 0.252 7.42 4 3.7 0.6
42 3 0 -2 26.913 53.826 0.253 7.38 2 53.5 59.9
43 1 0 -3 27.358 54.716 0.257 7.11 2 21.9 9.6
44 2 3 -1 27.499 54.999 0.258 7.03 4 8.0 2.5
45 1 2 2 27.531 55.062 0.258 7.01 4 15.7 9.8
46 2 3 0 27.741 55.483 0.26 6.89 4 28.7 32.3
47 3 1 -2 27.945 55.89 0.262 6.78 4 21.9 18.5
48 1 1 -3 28.379 56.758 0.266 6.54 4 12.6 5.9
49 1 3 -2 28.54 57.08 0.267 6.46 4 16.0 9.4
50 3 2 -1 28.654 57.307 0.268 6.4 4 29.3 31.1
51 2 0 -3 28.657 57.315 0.268 6.4 2 46.0 38.4
52 0 0 3 28.959 57.918 0.271 6.25 2 55.9 55.4
53 0 4 0 29.043 58.085 0.271 6.21 2 77.3 105.3
54 0 3 2 29.116 58.232 0.272 6.17 4 12.9 5.8
55 2 1 -3 29.649 59.298 0.277 5.93 4 10.9 4.0
56 2 0 2 29.823 59.647 0.278 5.85 2 37.2 23.0
57 3 2 0 29.878 59.756 0.278 5.83 4 19.2 12.2
58 0 1 3 29.945 59.889 0.279 5.8 4 21.2 14.7
59 1 4 0 30.441 60.882 0.283 5.59 4 17.4 9.6
60 3 0 1 30.629 61.258 0.285 5.51 2 31.7 15.8
61 0 4 1 30.769 61.539 0.286 5.46 4 24.1 18.0
62 2 3 -2 30.777 61.553 0.286 5.45 4 1.0 0.0
63 2 1 2 30.792 61.584 0.286 5.45 4 0.2 0.0
64 3 2 -2 30.905 61.81 0.287 5.4 4 48.9 73.3
65 1 4 -1 31.176 62.353 0.289 5.3 4 38.0 43.5
66 1 2 -3 31.313 62.626 0.291 5.25 4 43.2 55.7
67 2 3 1 31.451 62.901 0.292 5.2 4 19.2 10.9
68 3 1 1 31.583 63.166 0.293 5.15 4 5.8 1.0
69 1 3 2 32.412 64.824 0.3 4.87 4 15.0 6.2
70 2 2 -3 32.514 65.027 0.3 4.84 4 34.2 32.1
71 3 0 -3 32.636 65.272 0.301 4.8 2 61.4 51.4
72 0 2 3 32.794 65.588 0.303 4.75 4 10.3 2.8
73 1 4 1 33.055 66.11 0.305 4.67 4 59.4 93.6
74 1 0 3 33.194 66.389 0.306 4.63 2 6.6 0.6
75 4 0 -1 33.426 66.852 0.308 4.56 2 51.4 34.2
76 3 3 -1 33.434 66.869 0.308 4.56 4 25.5 16.8
77 3 1 -3 33.558 67.117 0.309 4.52 4 0.9 0.0
78 2 2 2 33.601 67.201 0.309 4.51 4 65.1 108.3
79 1 1 3 34.109 68.219 0.313 4.37 4 14.4 5.2
80 2 4 -1 34.223 68.446 0.314 4.34 4 12.7 4.0
81 4 1 -1 34.338 68.675 0.315 4.31 4 6.2 0.9
82 3 2 1 34.357 68.714 0.315 4.3 4 40.2 39.5
83 2 4 0 34.436 68.873 0.316 4.28 4 42.8 44.5
84 3 3 0 34.561 69.122 0.317 4.25 4 20.0 9.7
85 4 0 -2 34.606 69.213 0.317 4.24 2 20.6 5.1
86 1 4 -2 35.145 70.29 0.322 4.11 4 29.7 20.5
87 4 0 0 35.452 70.905 0.324 4.04 2 23.4 6.3
88 4 1 -2 35.504 71.008 0.325 4.03 4 26.4 15.9
89 3 3 -2 35.514 71.028 0.325 4.03 4 2.0 0.1
90 0 4 2 35.66 71.321 0.326 3.99 4 20.8 9.8
91 1 3 -3 35.895 71.79 0.328 3.94 4 6.7 1.0
92 3 2 -3 36.257 72.514 0.331 3.87 4 15.8 5.5
93 4 1 0 36.341 72.682 0.331 3.85 4 7.4 1.2
94 1 2 3 36.79 73.579 0.335 3.76 4 45.3 43.9
95 4 2 -1 37.011 74.021 0.336 3.72 4 26.5 14.8
96 2 3 -3 37.022 74.044 0.337 3.72 4 5.1 0.5
97 2 4 -2 37.164 74.328 0.338 3.69 4 40.1 33.6
98 0 3 3 37.287 74.573 0.339 3.67 4 1.9 0.1
99 2 4 1 37.782 75.563 0.342 3.58 4 33.7 23.0
100 1 0 -4 37.984 75.967 0.344 3.55 2 55.8 31.4
101 2 3 2 38.051 76.102 0.345 3.54 4 1.5 0.0
102 4 2 -2 38.143 76.287 0.345 3.52 4 24.1 11.6
103 3 0 2 38.174 76.348 0.345 3.52 2 32.9 10.8
104 2 0 -4 38.222 76.444 0.346 3.51 2 7.1 0.5
105 1 5 0 38.602 77.204 0.349 3.45 4 14.1 3.9
106 1 4 2 38.669 77.339 0.349 3.44 4 36.3 25.6
107 3 3 1 38.771 77.541 0.35 3.42 4 8.7 1.5
108 1 1 -4 38.85 77.701 0.351 3.41 4 9.2 1.6
109 4 0 -3 38.866 77.732 0.351 3.41 2 13.5 1.8
110 0 5 1 38.897 77.794 0.351 3.4 4 9.6 1.8
111 4 2 0 38.959 77.918 0.351 3.4 4 47.6 43.6
112 3 1 2 39.039 78.079 0.352 3.38 4 4.8 0.4
113 2 1 -4 39.087 78.175 0.352 3.38 4 22.9 10.0
114 1 5 -1 39.264 78.528 0.354 3.35 4 3.0 0.2
115 3 4 -1 39.622 79.244 0.356 3.3 4 36.7 25.2
116 2 0 3 39.646 79.292 0.357 3.3 2 22.0 4.5
117 4 1 -3 39.727 79.454 0.357 3.29 4 5.6 0.6
118 0 0 4 40.209 80.418 0.361 3.23 2 28.0 7.2
119 4 0 1 40.484 80.969 0.363 3.2 2 12.0 1.3
120 2 1 3 40.502 81.005 0.363 3.19 4 16.8 5.1
121 3 3 -3 40.594 81.189 0.364 3.18 4 3.8 0.3
122 3 4 0 40.682 81.363 0.364 3.17 4 19.8 7.1
123 3 0 -4 40.913 81.825 0.366 3.15 2 16.9 2.5
124 1 5 1 40.98 81.96 0.367 3.14 4 22.2 8.8
125 0 1 4 41.063 82.126 0.367 3.13 4 9.3 1.5
126 1 3 3 41.109 82.218 0.368 3.13 4 5.7 0.6
127 4 3 -1 41.323 82.647 0.369 3.1 4 22.5 8.9
128 4 1 1 41.337 82.674 0.369 3.1 4 2.2 0.1
129 1 2 -4 41.42 82.84 0.37 3.09 4 19.3 6.6
130 3 4 -2 41.586 83.172 0.371 3.08 4 28.2 13.9
131 3 2 2 41.606 83.212 0.371 3.08 4 32.6 18.5
132 2 2 -4 41.653 83.307 0.372 3.07 4 24.9 10.8
133 3 1 -4 41.764 83.527 0.372 3.06 4 22.0 8.4
134 1 4 -3 41.949 83.898 0.374 3.04 4 31.2 16.8
135 2 5 -1 42.066 84.131 0.375 3.03 4 7.2 0.9
136 2 5 0 42.265 84.531 0.376 3.01 4 16.2 4.5
137 4 2 -3 42.284 84.569 0.376 3.01 4 28.2 13.6
138 4 3 -2 42.425 84.85 0.377 3.0 4 29.6 14.9
139 1 5 -2 42.932 85.864 0.381 2.96 4 10.4 1.8
140 2 4 -3 43.031 86.062 0.381 2.95 4 37.5 23.6
141 2 2 3 43.051 86.102 0.382 2.95 4 15.5 4.0
142 4 3 0 43.222 86.445 0.383 2.94 4 2.8 0.1
143 0 4 3 43.286 86.572 0.383 2.93 4 36.0 21.5
144 0 5 2 43.42 86.839 0.384 2.92 4 14.8 3.7
145 0 2 4 43.606 87.213 0.386 2.91 4 51.5 43.9
146 5 0 -1 43.735 87.47 0.386 2.9 2 15.5 2.0
147 4 2 1 43.879 87.757 0.387 2.89 4 19.8 6.5
148 5 0 -2 43.984 87.969 0.388 2.89 2 21.1 3.6
149 2 4 2 44.026 88.052 0.388 2.88 4 8.9 1.3
150 3 2 -4 44.302 88.604 0.39 2.87 4 9.6 1.5
151 5 1 -1 44.579 89.158 0.392 2.85 4 11.8 2.2
152 3 4 1 44.727 89.454 0.393 2.84 4 6.2 0.6
153 1 0 4 44.819 89.637 0.394 2.84 2 20.0 3.2
154 5 1 -2 44.828 89.657 0.394 2.84 4 9.3 1.4
155 2 5 -2 44.857 89.714 0.394 2.84 4 6.1 0.6
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 0 0 8.338 16.675 6.16841 140.4 9.0 9.1 5.6
2 0 0 1 9.288 18.576 5.54208 181.8 11.7 11.7 5.6
3 1 0 -1 10.356 20.712 4.97567 1554.8 100.0 100.0 5.6
4 1 1 0 10.9 21.8 4.73025 207.0 13.3 13.3 5.6
5 0 1 1 11.65 23.3 4.42945 255.6 16.4 16.4 5.6
6 0 2 0 14.048 28.095 3.685 23.6 1.5 1.5 5.6
7 1 0 1 14.398 28.797 3.59706 313.8 20.2 20.1 5.6
8 1 1 1 16.063 32.127 3.23259 248.0 16.0 15.8 5.6
9 1 2 0 16.424 32.848 3.16349 844.9 54.3 53.8 5.6
10 2 0 -1 16.497 32.994 3.14986 23.1 1.5 1.5 5.6
11 2 0 0 16.859 33.717 3.0842 39.5 2.5 2.5 5.7
12 0 2 1 16.947 33.894 3.06859 378.2 24.3 24.1 5.7
13 2 1 -1 17.988 35.976 2.89642 33.4 2.1 2.1 5.7
14 1 0 -2 18.02 36.041 2.89135 59.3 3.8 3.8 5.7
15 2 1 0 18.324 36.647 2.84512 94.4 6.1 6.0 5.7
16 1 1 -2 19.409 38.818 2.69163 17.9 1.2 1.1 5.7
17 0 1 2 20.173 40.345 2.59376 49.3 3.2 3.1 5.7
18 1 2 1 20.334 40.668 2.57403 85.1 5.5 5.4 5.7
19 2 0 -2 21.072 42.143 2.48783 280.5 18.0 17.7 5.7
20 2 0 1 21.946 43.892 2.39334 144.5 9.3 9.1 5.7
21 1 3 0 23.073 46.147 2.28232 16.1 1.0 1.0 5.7
22 1 0 2 23.164 46.328 2.27386 106.3 6.8 6.7 5.7
23 0 2 2 23.82 47.641 2.21473 19.7 1.3 1.2 5.7
24 3 1 -1 25.53 51.059 2.07541 47.7 3.1 3.0 5.8
25 2 2 -2 25.709 51.418 2.06192 56.3 3.6 3.5 5.8
26 1 3 1 26.162 52.324 2.02868 33.1 2.1 2.1 5.8
27 2 2 1 26.464 52.928 2.00715 103.0 6.6 6.4 5.8
28 3 0 -2 26.913 53.826 1.9761 59.9 3.9 3.7 5.8
29 2 3 0 27.741 55.483 1.92158 32.3 2.1 2.0 5.8
30 3 1 -2 27.945 55.89 1.90868 18.5 1.2 1.1 5.8
31 2 0 -3 28.657 57.315 1.86513 69.5 4.5 4.3 5.8
32 0 0 3 28.959 57.918 1.84736 55.4 3.6 3.4 5.8
33 0 4 0 29.043 58.085 1.8425 105.3 6.8 6.5 5.8
34 2 0 2 29.823 59.647 1.79853 23.0 1.5 1.4 5.8
35 3 0 1 30.629 61.258 1.75564 15.8 1.0 1.0 5.8
36 0 4 1 30.769 61.539 1.74841 18.0 1.2 1.1 5.8
37 3 2 -2 30.905 61.81 1.7415 73.3 4.7 4.5 5.8
38 1 4 -1 31.176 62.353 1.72784 43.5 2.8 2.7 5.8
39 1 2 -3 31.313 62.626 1.72107 55.7 3.6 3.4 5.8
40 2 2 -3 32.514 65.027 1.66412 32.1 2.1 2.0 5.9
41 3 0 -3 32.636 65.272 1.65856 51.4 3.3 3.1 5.9
42 1 4 1 33.055 66.11 1.63989 93.6 6.0 5.7 5.9
43 4 0 -1 33.426 66.852 1.62376 51.0 3.3 3.1 5.9
44 2 2 2 33.601 67.201 1.61629 108.3 7.0 6.6 5.9
45 3 2 1 34.357 68.714 1.58495 39.5 2.5 2.4 5.9
46 2 4 0 34.436 68.873 1.58174 44.5 2.9 2.7 5.9
47 1 4 -2 35.145 70.29 1.55383 20.5 1.3 1.2 5.9
48 4 1 -2 35.504 71.008 1.54016 16.0 1.0 1.0 5.9
49 1 2 3 36.79 73.579 1.49356 43.9 2.8 2.6 6.0
50 2 4 -2 37.164 74.328 1.48065 33.6 2.2 2.0 6.0
51 2 4 1 37.782 75.563 1.45998 23.0 1.5 1.4 6.0
52 1 0 -4 37.984 75.967 1.45338 31.4 2.0 1.9 6.0
53 1 4 2 38.669 77.339 1.43153 25.6 1.6 1.5 6.0
54 4 2 0 38.959 77.918 1.42256 43.6 2.8 2.6 6.0
55 3 4 -1 39.622 79.244 1.40259 29.7 1.9 1.8 6.0
56 3 2 2 41.606 83.212 1.34706 32.4 2.1 1.9 6.1
57 1 4 -3 41.949 83.898 1.33807 16.8 1.1 1.0 6.1
58 4 2 -3 42.284 84.569 1.32944 18.1 1.2 1.1 6.1
59 2 4 -3 43.031 86.062 1.31077 27.6 1.8 1.6 6.1
60 0 4 3 43.286 86.572 1.30456 21.5 1.4 1.3 6.1
61 0 2 4 43.606 87.213 1.29688 43.9 2.8 2.6 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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