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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BENDADAITE
1
Fe++Fe+++(2)[(As,P)O(4)](2)(OH)(2).4H(2)O
Monoclinic P 2(1)/c Z = 2
R =0.016
17 .12 .10
Ref.Str.:
Kolitsch U., Atencio D., Chukanov N.V., Zubkova N.V.,
Menezes L.A.D. et al. (2010) * Mineral Mag., 74, 469-486
R: from Almerindo mine, Linopolis, Minas Gerais, Brazil.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.2 alpha = 90.0
b = 9.718 beta = 94.05
c = 5.5432 gamma = 90.0
Unit cell volume (cub. angs.) = 548.09
Molar volume ( cub.cm/mol.) = 165.07
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 0.0 Fe = 0.95, Fe = 0.0
2 0.4572 0.1368 0.34 0.0 Fe = 0.93, Al = 0.04
3 0.2982 0.4269 0.329 0.0 As = 0.74, P = 0.26
4 0.399 0.4839 0.1198 0.0 O = 1.00
5 0.3568 0.4869 0.5965 0.0 O = 1.00
6 0.1512 0.4874 0.2615 0.0 O = 1.00
7 0.2996 0.2566 0.3214 0.0 O = 1.00
8 0.5449 0.2338 0.0803 0.0 OH = 1.00
9 0.1293 0.9041 0.2979 0.0 H(2)O = 1.00
10 0.0459 0.1878 0.1498 0.0 H(2)O = 1.00
11 0.586 0.176 0.999 0.0 H = 1.00
12 0.208 0.915 0.262 0.0 H = 1.00
13 0.128 0.941 0.456 0.0 H = 1.00
14 0.118 0.211 0.226 0.0 H = 1.00
15 0.992 0.247 0.181 0.0 H = 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 0.4572 0.1368 0.34
3 3 0.2982 0.4269 0.329
4 4 0.399 0.4839 0.1198
5 5 0.3568 0.4869 0.5965
6 6 0.1512 0.4874 0.2615
7 7 0.2996 0.2566 0.3214
8 8 0.5449 0.2338 0.0803
9 9 0.1293 0.9041 0.2979
10 10 0.0459 0.1878 0.1498
11 11 0.586 0.176 0.999
12 12 0.208 0.915 0.262
13 13 0.128 0.941 0.456
14 14 0.118 0.211 0.226
15 15 0.992 0.247 0.181
16 1 0.0 0.5 0.5
17 2 0.5429 0.6368 0.16
18 3 0.7018 0.9269 0.171
19 4 0.601 0.9839 0.3802
20 5 0.6432 0.9869 0.9035
21 6 0.8489 0.9874 0.2385
22 7 0.7004 0.7566 0.1786
23 8 0.4551 0.7338 0.4197
24 9 0.8708 0.4041 0.2021
25 10 0.9541 0.6878 0.3502
26 11 0.414 0.676 0.501
27 12 0.792 0.415 0.238
28 13 0.872 0.441 0.044
29 14 0.882 0.711 0.274
30 15 0.008 0.747 0.319
31 2 0.4572 0.3632 0.84
32 3 0.2982 0.0731 0.829
33 4 0.399 0.0161 0.6198
34 5 0.3568 0.0131 0.0965
35 6 0.1512 0.0126 0.7615
36 7 0.2996 0.2434 0.8214
37 8 0.5449 0.2662 0.5803
38 9 0.1293 0.5959 0.7979
39 10 0.0459 0.3122 0.6498
40 11 0.586 0.324 0.499
41 12 0.208 0.585 0.762
42 13 0.128 0.559 0.956
43 14 0.118 0.289 0.726
44 15 0.992 0.253 0.681
45 2 0.5429 0.8632 0.66
46 3 0.7018 0.5731 0.671
47 4 0.601 0.5161 0.8802
48 5 0.6432 0.5131 0.4035
49 6 0.8489 0.5126 0.7385
50 7 0.7004 0.7434 0.6786
51 8 0.4551 0.7662 0.9197
52 9 0.8708 0.0959 0.7021
53 10 0.9541 0.8122 0.8502
54 11 0.414 0.824 0.001
55 12 0.792 0.085 0.738
56 13 0.872 0.059 0.544
57 14 0.882 0.789 0.774
58 15 0.008 0.753 0.819
X-ray density (g/cm cub.) = 3.21
MU (1/cm) = 173.775 Mass attenuation coefficient (cm**2/g) = 54.071
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Fe 2.76 6
2.242 9
2.0455 10
2.1042 6
2.1042 6
2.242 9
2.0455 10
2 Fe ,Al 2.76 6
1.9814 7
1.9861 8
2.0892 4
2.0645 4
2.0291 5
1.9971 8
3 As ,P 2.628 4
1.6964 4
1.6648 5
1.6297 6
1.6551 7
4 O 3.432 11
2.7074 5
2.9022 5
2.6999 6
2.7047 7
2.8663 8
2.976 8
2.998 7
3.3534 9
2.5482 4
2.8643 5
3.0288 8
5 O 3.432 11
2.9022 4
2.7074 4
2.7018 6
2.7471 7
2.8039 8
2.7563 7
2.8828 8
2.8504 9
2.8643 4
3.1906 5
3.366 8
6 O 3.432 9
2.6999 4
2.7018 5
2.7133 7
3.1496 10
2.9684 9
2.8658 10
3.1776 9
2.7722 9
3.0018 10
7 O 3.432 11
2.7047 4
2.7471 5
2.7133 6
2.9275 8
2.7751 10
2.998 4
2.7563 5
2.7746 7
2.7746 7
2.7967 8
3.3116 10
8 OH 3.48 10
2.8663 4
2.9275 7
2.976 4
2.8039 5
2.8828 5
2.7967 7
2.7894 8
2.7894 8
3.0288 4
3.366 5
9 H(2)O 3.6 8
2.9834 10
2.9684 6
2.7868 10
3.3534 4
2.8504 5
2.7722 6
3.1776 6
3.0856 10
10 H(2)O 3.6 10
3.1496 6
2.7751 7
2.9834 9
2.8658 6
2.7868 9
3.0018 6
3.3116 7
3.0239 10
3.0239 10
3.0856 9
11 H 1.8 1
0.849 8
12 H 1.8 1
0.8477 9
13 H 1.8 1
0.9479 9
14 H 1.8 1
0.8523 10
15 H 1.8 1
0.8225 10
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 5.043 10.087 0.049 255.8 2 85.4 1242.1
2 1 1 0 7.312 14.625 0.071 120.5 4 84.3 1139.7
3 2 0 0 10.127 20.253 0.098 61.78 2 55.3 125.7
4 0 2 0 10.608 21.215 0.103 56.11 2 108.2 437.0
5 0 1 1 10.726 21.453 0.104 54.83 4 63.2 291.6
6 2 1 0 11.447 22.894 0.111 47.89 4 62.9 252.2
7 1 1 -1 11.589 23.179 0.112 46.67 4 5.0 1.5
8 1 2 0 11.771 23.542 0.114 45.18 4 35.9 77.6
9 1 1 1 12.161 24.322 0.118 42.19 4 123.2 852.1
10 0 2 1 14.185 28.371 0.137 30.47 4 13.0 6.9
11 2 1 -1 14.363 28.726 0.139 29.67 4 6.0 1.4
12 2 2 0 14.747 29.495 0.142 28.05 4 45.9 78.7
13 1 2 -1 14.86 29.721 0.143 27.59 4 84.3 261.3
14 3 0 0 15.292 30.584 0.147 25.95 2 65.0 73.1
15 2 1 1 15.293 30.587 0.147 25.94 4 47.2 76.8
16 1 2 1 15.318 30.637 0.148 25.85 4 19.2 12.6
17 3 1 0 16.22 32.441 0.156 22.85 4 3.1 0.3
18 1 3 0 16.845 33.69 0.162 21.06 4 71.0 141.5
19 2 2 -1 17.15 34.3 0.165 20.25 4 109.9 325.9
20 2 2 1 17.951 35.901 0.172 18.33 4 148.7 539.4
21 3 1 -1 18.259 36.519 0.175 17.65 4 185.9 812.6
22 0 3 1 18.664 37.328 0.179 16.82 4 64.8 94.1
23 3 2 0 18.761 37.522 0.18 16.63 4 72.9 117.8
24 0 0 2 18.877 37.753 0.181 16.41 2 88.7 85.9
25 2 3 0 19.108 38.216 0.183 15.97 4 111.2 262.9
26 1 3 -1 19.198 38.396 0.184 15.81 4 52.0 57.0
27 1 0 -2 19.221 38.442 0.184 15.77 2 56.7 33.8
28 3 1 1 19.39 38.78 0.186 15.46 4 31.5 20.4
29 1 3 1 19.566 39.132 0.187 15.16 4 54.1 59.2
30 0 1 2 19.656 39.312 0.188 15.0 4 50.3 50.6
31 1 0 2 19.95 39.9 0.191 14.52 2 122.9 146.0
32 1 1 -2 19.989 39.978 0.191 14.45 4 113.3 247.0
33 3 2 -1 20.582 41.164 0.197 13.54 4 21.9 8.6
34 4 0 0 20.588 41.176 0.197 13.53 2 49.9 22.4
35 1 1 2 20.695 41.391 0.198 13.38 4 30.4 16.5
36 2 0 -2 20.925 41.85 0.2 13.05 2 124.9 135.6
37 2 3 -1 21.075 42.151 0.201 12.84 4 35.3 21.4
38 4 1 0 21.315 42.63 0.203 12.52 4 48.5 39.2
39 0 4 0 21.603 43.205 0.206 12.15 2 32.2 8.4
40 3 2 1 21.61 43.22 0.206 12.14 4 110.4 197.0
41 2 1 -2 21.642 43.285 0.206 12.1 4 13.1 2.8
42 2 3 1 21.753 43.505 0.207 11.96 4 36.8 21.5
43 0 2 2 21.854 43.707 0.208 11.84 4 3.5 0.2
44 1 2 -2 22.16 44.319 0.211 11.47 4 33.6 17.2
45 1 4 0 22.242 44.484 0.212 11.38 4 62.7 59.6
46 2 0 2 22.27 44.54 0.212 11.35 2 21.5 3.5
47 3 3 0 22.448 44.895 0.213 11.14 4 6.0 0.5
48 4 1 -1 22.807 45.615 0.217 10.75 4 27.3 10.7
49 1 2 2 22.811 45.622 0.217 10.75 4 35.6 18.1
50 2 1 2 22.954 45.908 0.218 10.6 4 70.6 70.3
51 4 2 0 23.386 46.771 0.222 10.16 4 31.8 13.7
52 2 2 -2 23.69 47.381 0.225 9.87 4 1.8 0.0
53 0 4 1 23.712 47.424 0.225 9.85 4 133.5 233.7
54 3 0 -2 23.748 47.496 0.225 9.81 2 66.2 28.6
55 3 3 -1 24.039 48.078 0.228 9.54 4 33.6 14.4
56 4 1 1 24.069 48.138 0.228 9.52 4 111.2 156.6
57 2 4 0 24.079 48.158 0.228 9.51 4 6.9 0.6
58 1 4 -1 24.154 48.308 0.229 9.44 4 30.9 12.0
59 3 1 -2 24.399 48.799 0.231 9.23 4 2.1 0.1
60 1 4 1 24.461 48.921 0.231 9.17 4 56.3 38.7
61 4 2 -1 24.78 49.56 0.234 8.91 4 45.6 24.6
62 2 2 2 24.918 49.836 0.236 8.8 4 105.1 129.4
63 3 3 1 24.954 49.909 0.236 8.77 4 78.7 72.3
64 0 3 2 25.172 50.345 0.238 8.59 4 90.9 94.6
65 1 3 -2 25.448 50.895 0.24 8.38 4 76.3 65.0
66 3 0 2 25.569 51.139 0.241 8.29 2 11.7 0.8
67 2 4 -1 25.74 51.481 0.243 8.17 4 57.2 35.6
68 4 2 1 25.969 51.938 0.245 8.01 4 108.0 124.3
69 1 3 2 26.036 52.072 0.245 7.96 4 34.3 12.5
70 5 0 0 26.076 52.151 0.246 7.93 2 68.2 24.5
71 3 1 2 26.187 52.375 0.247 7.85 4 11.4 1.4
72 3 2 -2 26.282 52.564 0.248 7.79 4 105.7 115.9
73 2 4 1 26.324 52.648 0.248 7.76 4 6.2 0.4
74 4 3 0 26.558 53.116 0.25 7.61 4 0.7 0.0
75 5 1 0 26.685 53.371 0.251 7.52 4 56.3 31.7
76 2 3 -2 26.836 53.672 0.252 7.43 4 37.4 13.9
77 3 4 0 26.929 53.858 0.253 7.37 4 84.2 69.5
78 4 0 -2 27.433 54.866 0.258 7.07 2 31.5 4.7
79 5 1 -1 27.82 55.64 0.261 6.84 4 33.6 10.3
80 4 3 -1 27.836 55.672 0.261 6.84 4 81.5 60.5
81 1 5 0 27.939 55.878 0.262 6.78 4 66.0 39.3
82 2 3 2 27.963 55.926 0.262 6.77 4 26.3 6.3
83 3 2 2 27.984 55.967 0.262 6.75 4 9.9 0.9
84 4 1 -2 28.023 56.045 0.263 6.73 4 26.9 6.5
85 3 4 -1 28.333 56.667 0.265 6.57 4 13.7 1.6
86 5 2 0 28.46 56.92 0.266 6.5 4 24.0 5.0
87 4 3 1 28.937 57.873 0.27 6.26 4 2.1 0.0
88 3 4 1 29.152 58.304 0.272 6.16 4 45.0 16.6
89 5 1 1 29.192 58.385 0.273 6.14 4 34.9 10.0
90 0 5 1 29.197 58.394 0.273 6.14 4 52.1 22.2
91 3 3 -2 29.228 58.456 0.273 6.12 4 41.1 13.8
92 0 4 2 29.349 58.697 0.274 6.07 4 69.5 39.1
93 2 5 0 29.515 59.03 0.275 5.99 4 21.2 3.6
94 5 2 -1 29.55 59.099 0.276 5.97 4 87.1 60.3
95 1 5 -1 29.58 59.16 0.276 5.96 4 45.7 16.6
96 1 4 -2 29.597 59.193 0.276 5.95 4 31.8 8.0
97 0 1 3 29.6 59.201 0.276 5.95 4 12.9 1.3
98 4 0 2 29.628 59.256 0.276 5.94 2 15.5 0.9
99 1 1 -3 29.714 59.428 0.277 5.9 4 24.0 4.5
100 4 2 -2 29.744 59.488 0.277 5.89 4 18.5 2.7
101 1 5 1 29.847 59.695 0.278 5.84 4 20.1 3.1
102 1 4 2 30.13 60.26 0.281 5.72 4 49.2 18.4
103 4 1 2 30.19 60.379 0.281 5.69 4 36.1 9.9
104 1 1 3 30.509 61.019 0.284 5.56 4 14.1 1.5
105 4 4 0 30.605 61.21 0.285 5.52 4 19.5 2.8
106 3 3 2 30.822 61.644 0.286 5.44 4 8.7 0.5
107 2 1 -3 30.843 61.686 0.287 5.43 4 125.8 114.5
108 2 4 -2 30.859 61.718 0.287 5.42 4 15.0 1.6
109 5 2 1 30.873 61.746 0.287 5.42 4 14.7 1.6
110 2 5 -1 30.973 61.947 0.288 5.38 4 38.3 10.5
111 0 2 3 31.268 62.535 0.29 5.27 4 32.8 7.6
112 5 3 0 31.271 62.543 0.29 5.27 4 53.8 20.3
113 1 2 -3 31.377 62.755 0.291 5.23 4 54.5 20.7
114 2 5 1 31.493 62.985 0.292 5.18 4 103.2 73.5
115 4 4 -1 31.778 63.556 0.294 5.08 4 31.9 6.9
116 5 0 -2 31.807 63.615 0.295 5.07 2 33.4 3.8
117 6 0 0 31.835 63.669 0.295 5.06 2 61.9 12.9
118 4 2 2 31.839 63.677 0.295 5.06 4 91.7 56.7
119 2 4 2 31.895 63.79 0.295 5.04 4 109.9 81.1
120 3 5 0 32.034 64.068 0.297 4.99 4 91.3 55.4
121 1 2 3 32.149 64.298 0.297 4.96 4 55.9 20.6
122 5 3 -1 32.303 64.606 0.299 4.9 4 35.4 8.2
123 5 1 -2 32.347 64.693 0.299 4.89 4 88.8 51.3
124 6 1 0 32.374 64.748 0.299 4.88 4 57.1 21.2
125 2 1 3 32.39 64.78 0.299 4.88 4 124.2 100.2
126 2 2 -3 32.473 64.946 0.3 4.85 4 19.9 2.6
127 4 3 -2 32.488 64.976 0.3 4.84 4 36.2 8.4
128 4 4 1 32.797 65.595 0.303 4.75 4 8.2 0.4
129 3 1 -3 32.927 65.853 0.304 4.71 4 63.3 25.1
130 3 4 -2 33.068 66.137 0.305 4.66 4 71.2 31.5
131 6 1 -1 33.262 66.523 0.307 4.61 4 83.3 42.5
132 3 5 -1 33.304 66.608 0.307 4.59 4 44.5 12.1
133 0 6 0 33.521 67.043 0.309 4.53 2 4.3 0.1
134 5 3 1 33.564 67.129 0.309 4.52 4 52.2 16.4
135 5 2 -2 33.937 67.875 0.312 4.42 4 48.8 14.0
136 0 3 3 33.942 67.884 0.312 4.41 4 21.6 2.8
137 6 2 0 33.964 67.928 0.312 4.41 4 53.0 16.5
138 2 2 3 33.98 67.959 0.312 4.4 4 10.1 0.6
139 1 6 0 34.001 68.001 0.313 4.4 4 30.0 5.3
140 1 3 -3 34.047 68.094 0.313 4.39 4 108.5 68.7
141 3 5 1 34.052 68.104 0.313 4.38 4 59.7 20.8
142 0 5 2 34.232 68.465 0.314 4.34 4 13.9 1.1
143 5 0 2 34.325 68.651 0.315 4.31 2 156.3 70.1
144 1 5 -2 34.461 68.921 0.316 4.28 4 21.1 2.5
145 4 3 2 34.489 68.979 0.317 4.27 4 77.1 33.8
146 3 2 -3 34.504 69.007 0.317 4.27 4 75.0 32.0
147 3 4 2 34.562 69.124 0.317 4.25 4 29.5 4.9
148 6 1 1 34.751 69.503 0.319 4.21 4 28.8 4.7
149 1 3 3 34.788 69.575 0.319 4.2 4 71.3 28.4
150 6 2 -1 34.831 69.663 0.319 4.19 4 27.3 4.1
151 5 1 2 34.845 69.689 0.319 4.18 4 11.0 0.7
152 1 5 2 34.952 69.905 0.32 4.16 4 90.0 44.9
153 5 4 0 34.986 69.972 0.321 4.15 4 70.0 27.1
154 2 3 -3 35.099 70.199 0.321 4.12 4 23.8 3.1
155 0 6 1 35.131 70.263 0.322 4.11 4 62.4 21.3
156 3 1 3 35.16 70.32 0.322 4.11 4 53.2 15.5
157 4 5 0 35.393 70.785 0.324 4.05 4 116.5 73.2
158 2 6 0 35.42 70.84 0.324 4.05 4 116.9 73.6
159 1 6 -1 35.479 70.958 0.324 4.03 4 38.8 8.1
160 2 5 -2 35.629 71.258 0.326 4.0 4 90.1 43.3
161 1 6 1 35.722 71.444 0.326 3.98 4 82.5 36.1
162 4 1 -3 35.882 71.764 0.328 3.94 4 21.6 2.5
163 5 4 -1 35.963 71.927 0.328 3.93 4 63.6 21.1
164 4 4 -2 36.139 72.278 0.33 3.89 4 10.1 0.5
165 6 2 1 36.291 72.582 0.331 3.86 4 9.9 0.5
166 5 2 2 36.383 72.766 0.332 3.84 4 48.9 12.2
167 4 5 -1 36.486 72.972 0.332 3.82 4 113.8 65.9
168 5 3 -2 36.514 73.027 0.333 3.81 4 68.6 23.9
169 6 3 0 36.539 73.079 0.333 3.81 4 88.3 39.5
170 2 3 3 36.555 73.109 0.333 3.81 4 0.0 0.0
171 2 5 2 36.596 73.191 0.333 3.8 4 102.8 53.4
172 3 2 3 36.693 73.386 0.334 3.78 4 56.5 16.1
173 2 6 -1 36.753 73.506 0.334 3.77 4 9.1 0.4
174 6 0 -2 36.798 73.596 0.335 3.76 2 184.2 84.9
175 3 3 -3 37.063 74.126 0.337 3.71 4 64.6 20.6
176 5 4 1 37.166 74.332 0.338 3.69 4 64.4 20.4
177 2 6 1 37.232 74.464 0.338 3.68 4 22.4 2.5
178 6 1 -2 37.302 74.605 0.339 3.66 4 55.2 14.8
179 6 3 -1 37.381 74.762 0.339 3.65 4 100.0 48.6
180 4 2 -3 37.403 74.805 0.34 3.65 4 112.4 61.3
181 4 5 1 37.444 74.888 0.34 3.64 4 60.6 17.8
182 0 4 3 37.528 75.056 0.341 3.62 4 4.2 0.1
183 1 4 -3 37.629 75.257 0.341 3.61 4 77.8 29.0
184 3 5 -2 37.7 75.4 0.342 3.59 4 117.4 66.0
185 3 6 0 37.734 75.468 0.342 3.59 4 24.7 2.9
186 7 0 0 37.98 75.959 0.344 3.55 2 136.4 43.9
187 4 4 2 38.053 76.107 0.345 3.54 4 73.0 25.1
188 1 4 3 38.341 76.681 0.347 3.49 4 58.9 16.1
189 7 1 0 38.479 76.958 0.348 3.47 4 68.2 21.5
190 2 4 -3 38.641 77.282 0.349 3.44 4 62.0 17.6
191 4 1 3 38.748 77.496 0.35 3.43 4 3.0 0.0
192 6 2 -2 38.803 77.605 0.35 3.42 4 36.6 6.1
193 6 3 1 38.803 77.607 0.35 3.42 4 3.3 0.0
194 5 3 2 38.893 77.786 0.351 3.41 4 41.7 7.9
195 3 6 -1 38.92 77.84 0.351 3.4 4 8.0 0.3
196 3 5 2 39.119 78.238 0.353 3.37 4 43.5 8.5
197 7 1 -1 39.189 78.378 0.353 3.36 4 33.5 5.0
198 3 3 3 39.196 78.392 0.353 3.36 4 68.4 20.9
199 5 5 0 39.524 79.048 0.356 3.32 4 73.8 24.0
200 3 6 1 39.625 79.249 0.357 3.3 4 21.3 2.0
201 6 0 2 39.64 79.281 0.357 3.3 2 165.0 59.8
202 5 1 -3 39.644 79.288 0.357 3.3 4 70.8 22.0
203 0 6 2 39.795 79.59 0.358 3.28 4 58.0 14.7
204 4 3 -3 39.891 79.783 0.359 3.27 4 9.7 0.4
205 7 2 0 39.965 79.931 0.359 3.26 4 55.2 13.2
206 5 4 -2 40.01 80.019 0.359 3.25 4 40.0 6.9
207 1 6 -2 40.011 80.022 0.359 3.25 4 105.1 47.9
208 6 4 0 40.035 80.069 0.36 3.25 4 37.1 6.0
209 2 4 3 40.049 80.099 0.36 3.25 4 24.0 2.5
210 6 1 2 40.134 80.267 0.36 3.24 4 32.4 4.5
211 4 2 3 40.232 80.463 0.361 3.23 4 110.3 52.3
212 1 0 -4 40.303 80.605 0.362 3.22 2 194.8 81.3
213 0 0 4 40.32 80.641 0.362 3.22 2 58.7 7.4
214 5 5 -1 40.462 80.924 0.363 3.2 4 43.7 8.1
215 1 6 2 40.478 80.955 0.363 3.2 4 55.4 13.0
216 3 4 -3 40.544 81.087 0.363 3.19 4 37.6 6.0
217 1 7 0 40.561 81.123 0.363 3.19 4 10.2 0.4
218 4 5 -2 40.631 81.263 0.364 3.18 4 39.7 6.7
219 7 2 -1 40.668 81.337 0.364 3.17 4 31.9 4.3
220 1 1 -4 40.794 81.588 0.365 3.16 4 42.6 7.6
221 0 1 4 40.812 81.624 0.365 3.16 4 71.8 21.7
222 7 1 1 40.825 81.651 0.365 3.16 4 29.5 3.7
223 6 4 -1 40.854 81.707 0.366 3.15 4 42.7 7.7
224 4 6 0 40.897 81.794 0.366 3.15 4 6.5 0.2
225 5 2 -3 41.12 82.239 0.368 3.13 4 60.7 15.3
226 2 6 -2 41.122 82.245 0.368 3.12 4 61.9 15.9
227 2 0 -4 41.18 82.361 0.368 3.12 2 56.5 6.6
228 1 0 4 41.234 82.467 0.368 3.11 2 4.0 0.0
229 6 3 -2 41.267 82.535 0.369 3.11 4 37.5 5.8
230 6 2 2 41.605 83.211 0.371 3.08 4 2.4 0.0
231 5 5 1 41.624 83.248 0.371 3.07 4 32.2 4.3
232 0 7 1 41.628 83.256 0.371 3.07 4 40.9 6.8
233 2 1 -4 41.67 83.339 0.372 3.07 4 17.7 1.3
234 1 1 4 41.723 83.445 0.372 3.06 4 93.5 35.7
235 2 7 0 41.901 83.803 0.373 3.05 4 22.6 2.1
236 4 6 -1 41.944 83.888 0.374 3.04 4 30.4 3.8
237 1 7 -1 41.958 83.915 0.374 3.04 4 131.0 69.5
238 0 5 3 41.975 83.95 0.374 3.04 4 29.2 3.4
239 2 6 2 42.05 84.1 0.374 3.03 4 19.9 1.6
240 1 5 -3 42.073 84.146 0.375 3.03 4 26.3 2.8
241 1 7 1 42.189 84.378 0.375 3.02 4 12.7 0.6
242 6 4 1 42.245 84.49 0.376 3.02 4 64.5 16.7
243 1 2 -4 42.261 84.522 0.376 3.01 4 94.3 35.7
244 0 2 4 42.279 84.557 0.376 3.01 4 23.0 2.1
245 7 2 1 42.292 84.584 0.376 3.01 4 53.8 11.6
246 5 4 2 42.333 84.666 0.376 3.01 4 7.1 0.2
247 7 3 0 42.415 84.829 0.377 3.0 4 67.9 18.4
248 7 0 -2 42.432 84.865 0.377 3.0 2 128.7 33.1
249 4 5 2 42.487 84.973 0.378 3.0 4 47.2 8.9
250 3 4 3 42.631 85.261 0.379 2.98 4 37.0 5.4
251 4 3 3 42.678 85.356 0.379 2.98 4 5.2 0.1
252 1 5 3 42.767 85.533 0.38 2.97 4 3.0 0.0
253 4 6 1 42.869 85.738 0.38 2.96 4 19.1 1.4
254 7 1 -2 42.919 85.839 0.381 2.96 4 3.0 0.0
255 3 0 -4 42.944 85.887 0.381 2.96 2 21.6 0.9
256 2 0 4 43.032 86.063 0.381 2.95 2 60.5 7.2
257 2 5 -3 43.06 86.12 0.382 2.95 4 7.5 0.2
258 7 3 -1 43.111 86.221 0.382 2.95 4 13.9 0.8
259 3 6 -2 43.117 86.234 0.382 2.95 4 54.5 11.6
260 5 1 3 43.127 86.253 0.382 2.94 4 97.6 37.3
261 2 2 -4 43.132 86.264 0.382 2.94 4 31.2 3.8
262 2 7 -1 43.175 86.351 0.382 2.94 4 62.0 15.0
263 1 2 4 43.185 86.37 0.383 2.94 4 11.7 0.5
264 4 4 -3 43.315 86.63 0.383 2.93 4 25.0 2.4
265 3 1 -4 43.43 86.86 0.384 2.92 4 18.5 1.3
266 2 1 4 43.518 87.036 0.385 2.92 4 13.0 0.7
267 5 3 -3 43.558 87.115 0.385 2.91 4 27.0 2.8
268 2 7 1 43.636 87.273 0.386 2.91 4 97.0 36.4
269 6 3 2 44.04 88.08 0.389 2.88 4 20.2 1.6
270 3 7 0 44.121 88.243 0.389 2.88 4 34.0 4.4
271 6 1 -3 44.201 88.401 0.39 2.87 4 2.9 0.0
272 7 2 -2 44.377 88.754 0.391 2.86 4 19.6 1.5
273 5 5 -2 44.403 88.807 0.391 2.86 4 28.8 3.2
274 6 5 0 44.428 88.856 0.391 2.86 4 1.2 0.0
275 2 5 3 44.443 88.885 0.391 2.86 4 54.0 11.1
276 3 6 2 44.499 88.999 0.392 2.85 4 97.9 36.4
277 5 2 3 44.584 89.168 0.392 2.85 4 36.5 5.1
278 6 4 -2 44.676 89.351 0.393 2.85 4 12.4 0.6
279 8 0 0 44.692 89.384 0.393 2.84 2 50.5 4.8
280 1 3 -4 44.692 89.384 0.393 2.84 4 3.7 0.1
281 0 3 4 44.71 89.42 0.393 2.84 4 56.2 11.9
282 7 3 1 44.723 89.446 0.393 2.84 4 71.2 19.2
283 3 2 -4 44.887 89.774 0.394 2.83 4 10.8 0.4
284 5 6 0 44.896 89.793 0.395 2.83 4 116.7 51.4
285 3 5 -3 44.93 89.86 0.395 2.83 4 78.4 23.2
286 2 2 4 44.975 89.95 0.395 2.83 4 62.7 14.8
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 5.043 10.087 10.17453 1242.1 100.0 100.0 5.6
2 1 1 0 7.312 14.625 7.02752 1139.7 91.8 91.5 5.6
3 2 0 0 10.127 20.253 5.08726 125.7 10.1 10.1 5.6
4 0 2 0 10.608 21.215 4.859 437.0 35.2 34.9 5.6
5 0 1 1 10.726 21.453 4.80589 291.6 23.5 23.3 5.6
6 2 1 0 11.447 22.894 4.50705 252.2 20.3 20.1 5.6
7 1 2 0 11.771 23.542 4.38466 77.6 6.2 6.2 5.6
8 1 1 1 12.161 24.322 4.24602 852.1 68.6 68.0 5.6
9 2 2 0 14.747 29.495 3.51376 78.7 6.3 6.3 5.6
10 1 2 -1 14.86 29.721 3.48765 261.3 21.0 20.8 5.6
11 2 1 1 15.293 30.587 3.39114 162.6 13.1 12.9 5.6
12 1 3 0 16.845 33.69 3.08667 141.5 11.4 11.2 5.7
13 2 2 -1 17.15 34.3 3.03336 325.9 26.2 25.8 5.7
14 2 2 1 17.951 35.901 2.90222 539.4 43.4 42.6 5.7
15 3 1 -1 18.259 36.519 2.85478 812.6 65.4 64.2 5.7
16 0 3 1 18.664 37.328 2.79501 94.1 7.6 7.4 5.7
17 3 2 0 18.761 37.522 2.78106 117.8 9.5 9.3 5.7
18 0 0 2 18.877 37.753 2.76468 85.9 6.9 6.8 5.7
19 2 3 0 19.108 38.216 2.73242 262.9 21.2 20.7 5.7
20 1 3 -1 19.198 38.396 2.72009 90.8 7.3 7.2 5.7
21 3 1 1 19.39 38.78 2.69418 20.4 1.6 1.6 5.7
22 1 3 1 19.566 39.132 2.67092 59.2 4.8 4.7 5.7
23 0 1 2 19.656 39.312 2.65916 50.6 4.1 4.0 5.7
24 1 0 2 19.95 39.9 2.6215 146.0 11.8 11.5 5.7
25 1 1 -2 19.989 39.978 2.6166 247.0 19.9 19.4 5.7
26 4 0 0 20.588 41.176 2.54363 31.1 2.5 2.4 5.7
27 1 1 2 20.695 41.391 2.53103 16.5 1.3 1.3 5.7
28 2 0 -2 20.925 41.85 2.50449 135.6 10.9 10.7 5.7
29 2 3 -1 21.075 42.151 2.4874 21.4 1.7 1.7 5.7
30 4 1 0 21.315 42.63 2.46074 39.2 3.2 3.1 5.7
31 3 2 1 21.61 43.22 2.42869 205.4 16.5 16.1 5.7
32 2 3 1 21.753 43.505 2.41355 21.5 1.7 1.7 5.7
33 1 2 -2 22.16 44.319 2.3714 17.2 1.4 1.4 5.7
34 1 4 0 22.242 44.484 2.36307 63.1 5.1 4.9 5.7
35 1 2 2 22.811 45.622 2.30714 28.8 2.3 2.3 5.7
36 2 1 2 22.954 45.908 2.29354 70.3 5.7 5.5 5.7
37 4 2 0 23.386 46.771 2.25353 13.7 1.1 1.1 5.7
38 0 4 1 23.712 47.424 2.22426 233.7 18.8 18.2 5.7
39 3 0 -2 23.748 47.496 2.2211 28.6 2.3 2.2 5.7
40 3 3 -1 24.039 48.078 2.19574 14.4 1.2 1.1 5.7
41 4 1 1 24.069 48.138 2.19318 157.2 12.7 12.3 5.7
42 1 4 1 24.461 48.921 2.16018 38.7 3.1 3.0 5.7
43 4 2 -1 24.78 49.56 2.13406 24.6 2.0 1.9 5.7
44 2 2 2 24.918 49.836 2.12301 129.4 10.4 10.1 5.7
45 3 3 1 24.954 49.909 2.1201 72.3 5.8 5.6 5.7
46 0 3 2 25.172 50.345 2.10291 94.6 7.6 7.4 5.8
47 1 3 -2 25.448 50.895 2.08167 65.0 5.2 5.1 5.8
48 2 4 -1 25.74 51.481 2.05958 35.6 2.9 2.8 5.8
49 4 2 1 25.969 51.938 2.04267 124.3 10.0 9.7 5.8
50 1 3 2 26.036 52.072 2.0378 12.5 1.0 1.0 5.8
51 5 0 0 26.076 52.151 2.03491 24.5 2.0 1.9 5.8
52 3 2 -2 26.282 52.564 2.02006 115.9 9.3 9.0 5.8
53 5 1 0 26.685 53.371 1.99171 31.7 2.6 2.5 5.8
54 2 3 -2 26.836 53.672 1.98136 13.9 1.1 1.1 5.8
55 3 4 0 26.929 53.858 1.97504 69.5 5.6 5.4 5.8
56 4 3 -1 27.836 55.672 1.91558 70.8 5.7 5.5 5.8
57 1 5 0 27.939 55.878 1.90908 45.5 3.7 3.5 5.8
58 3 4 1 29.152 58.304 1.83618 16.6 1.3 1.3 5.8
59 0 5 1 29.197 58.394 1.83362 32.2 2.6 2.5 5.8
60 3 3 -2 29.228 58.456 1.83185 13.8 1.1 1.1 5.8
61 0 4 2 29.349 58.697 1.82498 39.1 3.1 3.0 5.8
62 5 2 -1 29.55 59.099 1.81367 60.3 4.9 4.6 5.8
63 1 5 -1 29.58 59.16 1.81197 25.9 2.1 2.0 5.8
64 1 4 2 30.13 60.26 1.78193 18.4 1.5 1.4 5.8
65 2 1 -3 30.843 61.686 1.74466 116.1 9.3 8.9 5.8
66 5 3 0 31.271 62.543 1.72312 27.8 2.2 2.1 5.8
67 1 2 -3 31.377 62.755 1.71789 20.7 1.7 1.6 5.9
68 2 5 1 31.493 62.985 1.71225 73.5 5.9 5.6 5.9
69 4 2 2 31.839 63.677 1.69557 73.4 5.9 5.6 5.9
70 2 4 2 31.895 63.79 1.69289 81.1 6.5 6.2 5.9
71 3 5 0 32.034 64.068 1.68632 55.4 4.5 4.2 5.9
72 1 2 3 32.149 64.298 1.68093 20.6 1.7 1.6 5.9
73 5 1 -2 32.347 64.693 1.67176 72.5 5.8 5.5 5.9
74 2 1 3 32.39 64.78 1.66977 100.2 8.1 7.6 5.9
75 3 1 -3 32.927 65.853 1.64555 25.1 2.0 1.9 5.9
76 3 4 -2 33.068 66.137 1.63929 31.5 2.5 2.4 5.9
77 6 1 -1 33.262 66.523 1.63085 42.5 3.4 3.2 5.9
78 5 3 1 33.564 67.129 1.61784 16.4 1.3 1.2 5.9
79 6 2 0 33.964 67.928 1.60105 33.3 2.7 2.5 5.9
80 1 3 -3 34.047 68.094 1.59761 89.5 7.2 6.8 5.9
81 5 0 2 34.325 68.651 1.58623 70.1 5.6 5.3 5.9
82 4 3 2 34.489 68.979 1.57961 68.4 5.5 5.2 5.9
83 1 3 3 34.788 69.575 1.56775 28.4 2.3 2.1 5.9
84 1 5 2 34.952 69.905 1.5613 44.9 3.6 3.4 5.9
85 5 4 0 34.986 69.972 1.55999 27.1 2.2 2.0 5.9
86 0 6 1 35.131 70.263 1.55435 36.8 3.0 2.8 5.9
87 2 6 0 35.42 70.84 1.54334 146.8 11.8 11.1 5.9
88 2 5 -2 35.629 71.258 1.53547 43.3 3.5 3.3 5.9
89 1 6 1 35.722 71.444 1.53199 36.1 2.9 2.7 5.9
90 5 4 -1 35.963 71.927 1.52309 21.1 1.7 1.6 5.9
91 4 5 -1 36.486 72.972 1.50424 89.8 7.2 6.7 6.0
92 6 3 0 36.539 73.079 1.50235 39.5 3.2 3.0 6.0
93 2 5 2 36.596 73.191 1.50036 53.4 4.3 4.0 6.0
94 3 2 3 36.693 73.386 1.49694 16.1 1.3 1.2 6.0
95 6 0 -2 36.798 73.596 1.49327 84.9 6.8 6.4 6.0
96 3 3 -3 37.063 74.126 1.48411 20.6 1.7 1.5 6.0
97 5 4 1 37.166 74.332 1.48058 20.4 1.6 1.5 6.0
98 6 1 -2 37.302 74.605 1.47595 14.8 1.2 1.1 6.0
99 4 2 -3 37.403 74.805 1.47257 109.9 8.8 8.2 6.0
100 4 5 1 37.444 74.888 1.47118 17.8 1.4 1.3 6.0
101 1 4 -3 37.629 75.257 1.46503 29.0 2.3 2.2 6.0
102 3 5 -2 37.7 75.4 1.46266 66.0 5.3 4.9 6.0
103 7 0 0 37.98 75.959 1.4535 43.9 3.5 3.3 6.0
104 4 4 2 38.053 76.107 1.45111 25.1 2.0 1.9 6.0
105 1 4 3 38.341 76.681 1.4419 16.1 1.3 1.2 6.0
106 7 1 0 38.479 76.958 1.43751 21.5 1.7 1.6 6.0
107 2 4 -3 38.641 77.282 1.43243 17.6 1.4 1.3 6.0
108 3 3 3 39.196 78.392 1.41534 26.0 2.1 1.9 6.0
109 5 5 0 39.524 79.048 1.4055 24.0 1.9 1.8 6.0
110 5 1 -3 39.644 79.288 1.40194 83.8 6.8 6.2 6.0
111 0 6 2 39.795 79.59 1.39751 14.7 1.2 1.1 6.0
112 7 2 0 39.965 79.931 1.39253 13.2 1.1 1.0 6.0
113 1 6 -2 40.011 80.022 1.39122 60.8 4.9 4.5 6.0
114 4 2 3 40.232 80.463 1.38487 52.3 4.2 3.9 6.0
115 1 0 -4 40.303 80.605 1.38285 88.7 7.1 6.6 6.1
116 1 6 2 40.478 80.955 1.37789 21.2 1.7 1.6 6.1
117 0 1 4 40.812 81.624 1.36856 29.3 2.4 2.2 6.1
118 2 6 -2 41.122 82.245 1.36004 31.3 2.5 2.3 6.1
119 1 1 4 41.723 83.445 1.34399 35.7 2.9 2.6 6.1
120 1 7 -1 41.958 83.915 1.33785 76.7 6.2 5.6 6.1
121 1 2 -4 42.261 84.522 1.33003 52.4 4.2 3.8 6.1
122 7 2 1 42.292 84.584 1.32924 13.8 1.1 1.0 6.1
123 7 0 -2 42.432 84.865 1.32568 51.5 4.1 3.8 6.1
124 5 1 3 43.127 86.253 1.30843 52.8 4.2 3.8 6.1
125 2 7 -1 43.175 86.351 1.30724 15.6 1.3 1.1 6.1
126 2 7 1 43.636 87.273 1.29617 36.4 2.9 2.6 6.2
127 3 6 2 44.499 88.999 1.27616 36.4 2.9 2.6 6.2
128 7 3 1 44.723 89.446 1.27111 36.0 2.9 2.6 6.2
129 5 6 0 44.896 89.793 1.26725 51.4 4.1 3.7 6.2
130 3 5 -3 44.93 89.86 1.2665 23.2 1.9 1.7 6.2
131 2 2 4 44.975 89.95 1.26551 14.8 1.2 1.1 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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