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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ILVAITE
20, t-ilvaite, at 80'K, f-ilvaite
CaFe''(2)Fe'''Si(2)O(7)O(OH)
Monoclinic P 2(1)/a Z = 4
R =0.073
1 .6 .1998
Ref.Str.:
Ghose S., Hewat A.W., Marezio M. (1984)
* Phys. Chem. Minerals, 11, 67-74
Reserv:
Neutron powder data. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 13.023 alpha = 90.0
b = 8.7994 beta = 90.23
c = 5.8422 gamma = 90.0
Unit cell volume (cub. angs.) = 669.48
Molar volume ( cub.cm/mol.) = 100.81
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8888 0.0553 0.0088 0.48 Fe = 0.97, Fe = 0.0
2 0.8889 0.0471 0.492 0.48 Fe = 0.95, Fe = 0.0
3 0.9413 0.7426 0.2437 0.52 Fe = 0.9 , Fe = 0.0
4 0.0098 0.0291 0.7319 1.01 O = 1.00
5 0.938 0.273 0.0139 1.01 O = 1.00
6 0.9343 0.275 0.4863 1.01 O = 1.00
7 0.5853 0.1028 0.2606 1.01 O = 1.00
8 0.6006 0.0248 0.7525 1.01 O = 1.00
9 0.8128 0.3693 0.7364 1.67 Ca = 1.00
10 0.9623 0.3662 0.2261 0.8 Si = 1.00
11 0.6784 0.23 0.254 0.8 Si = 1.00
12 0.7781 0.1087 0.2586 1.01 O = 1.00
13 0.6676 0.3307 0.0167 1.01 O = 1.00
14 0.6726 0.3334 0.477 1.01 O = 1.00
15 0.7956 0.1047 0.738 1.01 O = 1.00
16 0.7375 0.0605 0.7412 1.62 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.8888 0.0553 0.0088
2 2 0.8889 0.0471 0.492
3 3 0.9413 0.7426 0.2437
4 4 0.0098 0.0291 0.7319
5 5 0.938 0.273 0.0139
6 6 0.9343 0.275 0.4863
7 7 0.5853 0.1028 0.2606
8 8 0.6006 0.0248 0.7525
9 9 0.8128 0.3693 0.7364
10 10 0.9623 0.3662 0.2261
11 11 0.6784 0.23 0.254
12 12 0.7781 0.1087 0.2586
13 13 0.6676 0.3307 0.0167
14 14 0.6726 0.3334 0.477
15 15 0.7956 0.1047 0.738
16 16 0.7375 0.0605 0.7412
17 1 0.1112 0.9447 0.9912
18 2 0.1111 0.9529 0.508
19 3 0.0587 0.2574 0.7563
20 4 0.9902 0.9709 0.2681
21 5 0.062 0.727 0.9861
22 6 0.0657 0.725 0.5137
23 7 0.4147 0.8972 0.7394
24 8 0.3994 0.9752 0.2475
25 9 0.1872 0.6307 0.2636
26 10 0.0377 0.6338 0.7739
27 11 0.3216 0.77 0.746
28 12 0.2219 0.8913 0.7414
29 13 0.3324 0.6693 0.9833
30 14 0.3274 0.6666 0.523
31 15 0.2044 0.8953 0.262
32 16 0.2625 0.9395 0.2588
33 1 0.3888 0.4447 0.0088
34 2 0.3889 0.4529 0.492
35 3 0.4413 0.7574 0.2437
36 4 0.5098 0.4709 0.7319
37 5 0.438 0.227 0.0139
38 6 0.4343 0.225 0.4863
39 7 0.0853 0.3972 0.2606
40 8 0.1006 0.4752 0.7525
41 9 0.3128 0.1307 0.7364
42 10 0.4623 0.1338 0.2261
43 11 0.1784 0.27 0.254
44 12 0.2781 0.3913 0.2586
45 13 0.1676 0.1693 0.0167
46 14 0.1726 0.1666 0.477
47 15 0.2956 0.3953 0.738
48 16 0.2375 0.4395 0.7412
49 1 0.6112 0.5553 0.9912
50 2 0.6111 0.5471 0.508
51 3 0.5587 0.2426 0.7563
52 4 0.4902 0.5291 0.2681
53 5 0.562 0.773 0.9861
54 6 0.5657 0.775 0.5137
55 7 0.9147 0.6028 0.7394
56 8 0.8994 0.5248 0.2475
57 9 0.6872 0.8693 0.2636
58 10 0.5377 0.8662 0.7739
59 11 0.8216 0.73 0.746
60 12 0.7219 0.6087 0.7414
61 13 0.8324 0.8307 0.9833
62 14 0.8274 0.8334 0.523
63 15 0.7044 0.6047 0.262
64 16 0.7625 0.5605 0.2588
X-ray density (g/cm cub.) = 3.95
MU (1/cm) = 256.476 Mass attenuation coefficient (cm**2/g) = 64.852
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Fe 2.592 6
2.2746 4
2.0201 5
2.1085 12
2.0371 15
2.1387 4
2.1135 13
2 Fe ,Fe 2.592 6
2.1096 4
2.091 6
2.0541 12
1.9526 15
1.9786 4
2.0522 14
3 Fe ,Fe 2.592 6
2.1121 4
2.1849 5
2.2619 6
1.9928 8
2.2157 13
2.3496 14
4 O 3.264 12
2.8648 5
2.7742 6
2.8681 15
3.1854 4
2.7684 4
3.1187 5
3.0533 6
3.0169 12
2.9131 13
2.8639 14
3.2511 13
3.174 14
5 O 3.264 10
2.8648 4
2.7605 6
3.0826 6
2.9145 12
2.8647 15
3.1187 4
2.6323 7
3.1635 8
3.1262 13
2.6514 8
6 O 3.264 11
2.7742 4
3.0826 5
2.7605 5
2.8332 12
2.7735 15
3.0533 4
2.6044 7
3.1914 8
3.2473 14
3.2519 7
2.6419 8
7 O 3.264 9
2.9605 8
3.054 8
2.5114 12
2.6857 13
2.6451 14
2.6695 8
2.6323 5
2.6044 6
3.2519 6
8 O 3.264 9
3.054 7
2.9605 7
3.2215 13
2.6367 15
2.6695 7
3.1635 5
3.1914 6
2.6514 5
2.6419 6
9 Ca 2.88 7
2.4461 5
2.3121 6
2.5294 13
2.3891 14
2.3391 15
2.446 7
2.4166 12
10 Si 2.1 4
1.5187 5
1.7585 6
1.6365 7
1.6233 8
11 Si 2.1 4
1.6507 7
1.6809 12
1.6509 13
1.5911 14
12 O 3.264 10
2.9145 5
2.8332 6
2.5114 7
2.8049 13
2.7275 14
2.8093 15
3.0511 15
3.0169 4
3.0133 13
2.9426 14
13 O 3.264 11
2.6857 7
3.2215 8
2.8049 12
2.6898 14
3.1541 14
3.067 15
2.9131 4
3.1262 5
3.2511 4
3.0133 12
2.8445 15
14 O 3.264 10
2.6451 7
2.7275 12
3.1541 13
2.6898 13
2.9868 15
2.8639 4
3.2473 6
3.174 4
2.9426 12
2.7299 15
15 O 3.264 10
2.8681 4
2.8647 5
2.7735 6
2.6367 8
3.0511 12
2.8093 12
3.067 13
2.9868 14
2.8445 13
2.7299 14
16 H 1.632 1
0.851 15
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 1 0 7.047 14.094 0.069 129.93 4 79.8 739.2
2 2 0 0 7.896 15.791 0.077 103.04 2 66.3 202.2
3 0 0 1 8.807 17.614 0.086 82.39 2 3.2 0.4
4 2 1 0 9.839 19.679 0.096 65.57 4 8.1 3.8
5 0 1 1 10.59 21.18 0.103 56.31 4 30.0 45.4
6 1 1 -1 11.302 22.603 0.11 49.18 4 40.0 70.3
7 1 1 1 11.327 22.654 0.11 48.95 4 29.4 37.6
8 0 2 0 11.73 23.46 0.114 45.51 2 2.7 0.2
9 2 0 -1 11.846 23.692 0.115 44.58 2 14.2 4.0
10 2 0 1 11.894 23.789 0.115 44.2 2 16.3 5.3
11 1 2 0 12.391 24.783 0.12 40.56 4 34.1 42.2
12 2 1 -1 13.242 26.485 0.128 35.26 4 23.0 16.7
13 3 1 0 13.283 26.566 0.128 35.03 4 80.4 202.2
14 2 1 1 13.286 26.572 0.128 35.02 4 24.9 19.4
15 2 2 0 14.203 28.406 0.137 30.39 4 7.6 1.6
16 0 2 1 14.744 29.488 0.142 28.06 4 10.9 3.0
17 1 2 -1 15.275 30.549 0.147 26.01 4 30.6 21.8
18 1 2 1 15.294 30.588 0.147 25.94 4 41.3 39.6
19 4 0 0 15.946 31.892 0.154 23.71 2 133.6 189.0
20 3 1 -1 16.0 32.0 0.154 23.54 4 23.6 11.7
21 3 1 1 16.055 32.11 0.155 23.37 4 39.1 31.9
22 2 2 -1 16.793 33.586 0.162 21.2 4 12.9 3.2
23 3 2 0 16.826 33.651 0.162 21.11 4 64.1 77.5
24 2 2 1 16.828 33.656 0.162 21.1 4 2.1 0.1
25 4 1 0 17.034 34.068 0.164 20.55 4 10.9 2.2
26 0 0 2 17.831 35.662 0.171 18.6 2 78.1 50.7
27 1 3 0 18.215 36.431 0.175 17.75 4 135.4 290.3
28 4 0 -1 18.299 36.598 0.176 17.57 2 219.9 379.1
29 4 0 1 18.364 36.728 0.176 17.43 2 215.7 361.9
30 0 1 2 18.823 37.645 0.18 16.51 4 6.8 0.7
31 3 2 -1 19.091 38.182 0.183 16.0 4 79.2 89.7
32 3 2 1 19.138 38.276 0.183 15.92 4 81.0 93.2
33 1 1 -2 19.245 38.491 0.184 15.72 4 171.9 414.8
34 4 1 -1 19.27 38.54 0.184 15.68 4 1.2 0.0
35 1 1 2 19.276 38.553 0.185 15.67 4 156.5 342.3
36 4 1 1 19.332 38.665 0.185 15.57 4 13.6 2.6
37 2 3 0 19.54 39.08 0.187 15.2 4 196.3 522.6
38 2 0 -2 19.579 39.158 0.187 15.13 2 10.1 0.7
39 2 0 2 19.64 39.281 0.188 15.03 2 35.8 8.6
40 0 3 1 19.952 39.903 0.191 14.51 4 22.9 6.8
41 4 2 0 19.985 39.97 0.191 14.46 4 98.2 124.5
42 1 3 -1 20.362 40.724 0.195 13.87 4 42.2 22.1
43 1 3 1 20.377 40.754 0.195 13.85 4 56.6 39.6
44 2 1 -2 20.498 40.997 0.196 13.67 4 87.8 94.0
45 2 1 2 20.558 41.115 0.196 13.58 4 86.5 90.6
46 5 1 0 20.986 41.973 0.2 12.97 4 78.8 71.9
47 0 2 2 21.565 43.13 0.205 12.2 4 114.3 142.2
48 2 3 -1 21.568 43.136 0.205 12.19 4 119.5 155.4
49 3 3 0 21.595 43.189 0.206 12.16 4 17.2 3.2
50 2 3 1 21.597 43.193 0.206 12.16 4 100.1 108.8
51 1 2 -2 21.943 43.887 0.209 11.73 4 4.3 0.2
52 4 2 -1 21.965 43.931 0.209 11.7 4 100.5 105.5
53 1 2 2 21.971 43.943 0.209 11.7 4 20.8 4.5
54 4 2 1 22.021 44.043 0.21 11.64 4 101.8 107.5
55 3 1 -2 22.467 44.935 0.214 11.12 4 109.3 118.7
56 3 1 2 22.55 45.1 0.214 11.03 4 121.4 145.1
57 5 1 -1 22.889 45.779 0.217 10.66 4 17.6 3.0
58 5 1 1 22.957 45.914 0.218 10.59 4 27.8 7.3
59 2 2 -2 23.076 46.152 0.219 10.47 4 21.6 4.3
60 2 2 2 23.13 46.26 0.22 10.42 4 11.2 1.2
61 3 3 -1 23.472 46.943 0.223 10.08 4 23.2 4.8
62 3 3 1 23.511 47.023 0.223 10.04 4 41.2 15.2
63 5 2 0 23.521 47.042 0.223 10.03 4 3.1 0.1
64 0 4 0 23.991 47.983 0.227 9.59 2 45.5 8.9
65 4 3 0 24.233 48.467 0.229 9.37 4 26.3 5.8
66 4 0 -2 24.24 48.481 0.23 9.36 2 187.1 146.2
67 6 0 0 24.337 48.674 0.23 9.28 2 54.0 12.1
68 4 0 2 24.344 48.688 0.23 9.27 2 181.6 136.6
69 1 4 0 24.353 48.706 0.231 9.27 4 144.2 172.0
70 3 2 -2 24.883 49.766 0.235 8.82 4 71.6 40.4
71 3 2 2 24.959 49.918 0.236 8.76 4 70.1 38.4
72 4 1 -2 25.022 50.044 0.236 8.71 4 163.2 207.1
73 6 1 0 25.116 50.232 0.237 8.64 4 11.7 1.1
74 4 1 2 25.123 50.246 0.237 8.63 4 151.7 177.3
75 5 2 -1 25.274 50.548 0.239 8.52 4 14.2 1.5
76 5 2 1 25.337 50.674 0.239 8.47 4 30.5 7.0
77 2 4 0 25.415 50.831 0.24 8.41 4 110.7 92.0
78 0 3 2 25.604 51.209 0.242 8.27 4 19.3 2.8
79 0 4 1 25.752 51.503 0.243 8.16 4 9.1 0.6
80 1 3 -2 25.937 51.874 0.244 8.03 4 7.2 0.4
81 4 3 -1 25.957 51.914 0.245 8.01 4 24.0 4.1
82 1 3 2 25.962 51.924 0.245 8.01 4 6.3 0.3
83 4 3 1 26.006 52.012 0.245 7.98 4 0.6 0.0
84 6 0 -1 26.043 52.086 0.245 7.95 2 31.3 3.5
85 1 4 -1 26.089 52.178 0.246 7.92 4 5.4 0.2
86 1 4 1 26.102 52.203 0.246 7.91 4 9.2 0.6
87 6 0 1 26.117 52.234 0.246 7.9 2 24.7 2.2
88 6 1 -1 26.786 53.572 0.252 7.46 4 30.1 6.0
89 6 1 1 26.858 53.717 0.253 7.41 4 29.7 5.8
90 2 3 -2 26.942 53.884 0.253 7.36 4 6.0 0.2
91 2 3 2 26.99 53.98 0.254 7.33 4 3.7 0.1
92 2 4 -1 27.096 54.192 0.255 7.27 4 83.3 45.0
93 3 4 0 27.118 54.237 0.255 7.25 4 128.0 106.0
94 2 4 1 27.12 54.24 0.255 7.25 4 63.3 25.9
95 4 2 -2 27.267 54.535 0.256 7.16 4 93.0 55.3
96 5 3 0 27.34 54.68 0.257 7.12 4 37.9 9.1
97 0 0 3 27.343 54.686 0.257 7.12 2 9.7 0.3
98 6 2 0 27.356 54.712 0.257 7.11 4 46.0 13.4
99 4 2 2 27.363 54.725 0.257 7.11 4 99.7 63.1
100 5 1 -2 28.054 56.108 0.263 6.72 4 128.9 99.6
101 0 1 3 28.062 56.124 0.263 6.71 4 61.0 22.3
102 5 1 2 28.171 56.342 0.264 6.65 4 142.8 121.1
103 1 1 -3 28.369 56.738 0.266 6.55 4 27.2 4.3
104 1 1 3 28.404 56.808 0.266 6.53 4 3.1 0.1
105 3 3 -2 28.57 57.14 0.267 6.44 4 9.6 0.5
106 2 0 -3 28.613 57.225 0.268 6.42 2 42.5 5.2
107 3 3 2 28.639 57.279 0.268 6.41 4 3.7 0.1
108 2 0 3 28.682 57.364 0.268 6.39 2 8.2 0.2
109 3 4 -1 28.724 57.448 0.269 6.37 4 13.8 1.1
110 3 4 1 28.759 57.517 0.269 6.35 4 25.3 3.6
111 5 3 -1 28.926 57.852 0.27 6.27 4 38.6 8.3
112 6 2 -1 28.936 57.872 0.27 6.26 4 47.9 12.8
113 5 3 1 28.983 57.967 0.271 6.24 4 55.6 17.2
114 6 2 1 29.005 58.009 0.271 6.23 4 47.1 12.3
115 2 1 -3 29.311 58.622 0.274 6.08 4 30.5 5.1
116 2 1 3 29.379 58.759 0.274 6.05 4 18.8 1.9
117 4 4 0 29.388 58.775 0.274 6.05 4 55.9 16.8
118 7 1 0 29.434 58.867 0.275 6.03 4 54.2 15.8
119 5 2 -2 30.144 60.288 0.281 5.71 4 32.1 5.2
120 0 2 3 30.152 60.304 0.281 5.71 4 8.4 0.4
121 5 2 2 30.256 60.512 0.282 5.66 4 8.1 0.3
122 1 2 -3 30.445 60.891 0.283 5.59 4 42.5 9.0
123 1 2 3 30.479 60.958 0.284 5.57 4 32.8 5.4
124 0 4 2 30.598 61.195 0.285 5.53 4 48.1 11.4
125 4 3 -2 30.759 61.518 0.286 5.46 4 33.6 5.5
126 6 0 -2 30.825 61.65 0.286 5.43 2 80.7 15.8
127 6 3 0 30.841 61.683 0.287 5.43 4 15.3 1.1
128 4 3 2 30.847 61.695 0.287 5.43 4 23.9 2.8
129 3 1 -3 30.853 61.705 0.287 5.42 4 27.3 3.6
130 1 5 0 30.855 61.71 0.287 5.42 4 5.2 0.1
131 1 4 -2 30.894 61.788 0.287 5.41 4 100.7 49.0
132 4 4 -1 30.912 61.823 0.287 5.4 4 28.3 3.9
133 1 4 2 30.916 61.833 0.287 5.4 4 88.5 37.7
134 7 1 -1 30.94 61.879 0.287 5.39 4 5.8 0.2
135 3 1 3 30.952 61.904 0.288 5.39 4 58.3 16.3
136 4 4 1 30.956 61.912 0.288 5.38 4 47.8 11.0
137 6 0 2 30.958 61.915 0.288 5.38 2 44.3 4.7
138 7 1 1 31.017 62.033 0.288 5.36 4 6.1 0.2
139 2 2 -3 31.349 62.698 0.291 5.24 4 7.7 0.3
140 2 2 3 31.415 62.829 0.291 5.21 4 29.5 4.1
141 7 2 0 31.467 62.933 0.292 5.19 4 174.6 141.3
142 6 1 -2 31.494 62.987 0.292 5.18 4 11.2 0.6
143 6 1 2 31.624 63.249 0.293 5.14 4 26.4 3.2
144 2 5 0 31.768 63.537 0.294 5.09 4 52.1 12.3
145 2 4 -2 31.796 63.592 0.295 5.08 4 21.3 2.1
146 2 4 2 31.839 63.679 0.295 5.06 4 38.3 6.6
147 0 5 1 32.06 64.12 0.297 4.99 4 46.3 9.5
148 5 4 0 32.156 64.311 0.298 4.95 4 37.3 6.2
149 4 0 -3 32.294 64.587 0.299 4.91 2 123.8 33.6
150 6 3 -1 32.314 64.628 0.299 4.9 4 105.8 48.9
151 1 5 -1 32.355 64.709 0.299 4.89 4 10.5 0.5
152 1 5 1 32.365 64.731 0.299 4.88 4 33.1 4.8
153 6 3 1 32.379 64.757 0.299 4.88 4 93.8 38.3
154 4 0 3 32.422 64.845 0.3 4.87 2 130.4 36.9
155 3 2 -3 32.834 65.669 0.303 4.74 4 47.4 9.5
156 7 2 -1 32.919 65.837 0.304 4.71 4 15.6 1.0
157 3 2 3 32.93 65.861 0.304 4.71 4 19.4 1.6
158 4 1 -3 32.946 65.891 0.304 4.7 4 17.2 1.2
159 7 2 1 32.993 65.986 0.304 4.69 4 3.8 0.1
160 4 1 3 33.073 66.146 0.305 4.66 4 2.3 0.0
161 2 5 -1 33.24 66.479 0.306 4.61 4 110.3 50.1
162 3 5 0 33.259 66.519 0.307 4.61 4 11.0 0.5
163 2 5 1 33.261 66.522 0.307 4.61 4 110.1 49.9
164 3 4 -2 33.276 66.551 0.307 4.6 4 115.4 54.7
165 8 0 0 33.331 66.661 0.307 4.59 2 80.8 13.4
166 3 4 2 33.339 66.678 0.307 4.58 4 112.9 52.1
167 5 3 -2 33.451 66.902 0.308 4.55 4 143.4 83.5
168 6 2 -2 33.455 66.909 0.308 4.55 4 35.0 5.0
169 0 3 3 33.458 66.916 0.308 4.55 4 9.1 0.3
170 5 3 2 33.557 67.113 0.309 4.52 4 132.1 70.4
171 6 2 2 33.581 67.162 0.309 4.51 4 50.0 10.1
172 5 4 -1 33.602 67.204 0.309 4.51 4 12.8 0.7
173 5 4 1 33.655 67.31 0.31 4.49 4 6.3 0.2
174 1 3 -3 33.736 67.471 0.31 4.47 4 66.8 17.8
175 1 3 3 33.767 67.534 0.311 4.46 4 48.1 9.2
176 8 1 0 33.972 67.945 0.312 4.41 4 53.8 11.4
177 2 3 -3 34.593 69.185 0.317 4.24 4 81.7 25.3
178 2 3 3 34.655 69.31 0.318 4.23 4 91.3 31.5
179 3 5 -1 34.693 69.386 0.318 4.22 4 25.6 2.5
180 7 3 0 34.704 69.409 0.318 4.22 4 7.9 0.2
181 3 5 1 34.724 69.448 0.318 4.21 4 11.9 0.5
182 8 0 -1 34.737 69.473 0.319 4.21 2 16.5 0.5
183 8 0 1 34.82 69.639 0.319 4.19 2 23.5 1.0
184 4 2 -3 34.864 69.728 0.32 4.18 4 62.7 14.7
185 4 2 3 34.988 69.976 0.321 4.15 4 81.4 24.5
186 4 5 0 35.293 70.585 0.323 4.08 4 16.2 0.9
187 4 4 -2 35.298 70.596 0.323 4.07 4 3.9 0.1
188 7 1 -2 35.309 70.618 0.323 4.07 4 18.5 1.2
189 8 1 -1 35.366 70.733 0.324 4.06 4 47.5 8.2
190 6 4 0 35.375 70.75 0.324 4.06 4 68.7 17.1
191 4 4 2 35.381 70.761 0.324 4.06 4 0.0 0.0
192 8 1 1 35.449 70.897 0.324 4.04 4 43.3 6.8
193 7 1 2 35.453 70.906 0.324 4.04 4 0.3 0.0
194 5 1 -3 35.545 71.091 0.325 4.02 4 9.3 0.3
195 5 1 3 35.699 71.399 0.326 3.98 4 19.5 1.4
196 8 2 0 35.865 71.729 0.328 3.95 4 199.8 140.6
197 3 3 -3 36.01 72.02 0.329 3.92 4 4.0 0.1
198 7 3 -1 36.091 72.181 0.329 3.9 4 17.7 1.1
199 3 3 3 36.102 72.204 0.329 3.9 4 17.3 1.0
200 7 3 1 36.162 72.324 0.33 3.89 4 9.3 0.3
201 0 5 2 36.396 72.792 0.332 3.84 4 13.7 0.6
202 6 3 -2 36.605 73.21 0.333 3.8 4 199.9 135.3
203 1 5 -2 36.669 73.337 0.334 3.78 4 23.2 1.8
204 4 5 -1 36.685 73.369 0.334 3.78 4 40.6 5.6
205 1 5 2 36.689 73.378 0.334 3.78 4 18.3 1.1
206 4 5 1 36.725 73.45 0.334 3.77 4 27.4 2.5
207 6 3 2 36.727 73.454 0.334 3.77 4 210.2 148.7
208 6 4 -1 36.755 73.511 0.335 3.77 4 21.3 1.5
209 6 4 1 36.816 73.633 0.335 3.75 4 30.3 3.1
210 7 2 -2 37.172 74.343 0.338 3.69 4 24.4 2.0
211 8 2 -1 37.228 74.456 0.338 3.68 4 3.4 0.0
212 8 2 1 37.309 74.617 0.339 3.66 4 7.7 0.2
213 7 2 2 37.313 74.626 0.339 3.66 4 28.7 2.7
214 5 2 -3 37.403 74.807 0.34 3.65 4 4.5 0.1
215 2 5 -2 37.501 75.003 0.34 3.63 4 231.2 173.1
216 2 5 2 37.542 75.083 0.341 3.62 4 238.4 183.7
217 5 2 3 37.554 75.109 0.341 3.62 4 36.0 4.2
218 0 6 0 37.582 75.165 0.341 3.61 2 96.8 15.1
219 0 0 4 37.765 75.529 0.342 3.58 2 354.0 200.4
220 5 4 -2 37.831 75.662 0.343 3.57 4 46.7 6.9
221 5 5 0 37.835 75.671 0.343 3.57 4 16.7 0.9
222 0 4 3 37.838 75.675 0.343 3.57 4 14.7 0.7
223 1 6 0 37.862 75.723 0.343 3.57 4 101.1 32.6
224 5 4 2 37.931 75.862 0.344 3.56 4 51.4 8.4
225 4 3 -3 37.964 75.928 0.344 3.55 4 52.5 8.7
226 6 0 -3 38.014 76.027 0.344 3.54 2 52.7 4.4
227 4 3 3 38.084 76.168 0.345 3.53 4 4.2 0.1
228 1 4 -3 38.101 76.203 0.345 3.53 4 25.7 2.1
229 1 4 3 38.131 76.263 0.345 3.52 4 14.7 0.7
230 6 0 3 38.194 76.388 0.346 3.51 2 26.6 1.1
231 0 1 4 38.374 76.749 0.347 3.48 4 9.4 0.3
232 6 1 -3 38.622 77.244 0.349 3.45 4 25.8 2.0
233 1 1 -4 38.632 77.264 0.349 3.44 4 37.3 4.3
234 1 1 4 38.672 77.343 0.349 3.44 4 63.2 12.3
235 2 6 0 38.695 77.391 0.349 3.43 4 33.8 3.5
236 9 1 0 38.789 77.578 0.35 3.42 4 133.8 54.6
237 6 1 3 38.801 77.603 0.35 3.42 4 30.6 2.9
238 2 0 -4 38.836 77.672 0.351 3.41 2 64.0 6.2
239 3 5 -2 38.882 77.764 0.351 3.41 4 44.1 5.9
240 8 0 -2 38.899 77.798 0.351 3.4 2 151.8 35.0
241 2 0 4 38.916 77.831 0.351 3.4 2 15.0 0.3
242 2 4 -3 38.919 77.837 0.351 3.4 4 51.1 7.9
243 8 3 0 38.934 77.867 0.351 3.4 4 25.3 1.9
244 3 5 2 38.942 77.883 0.351 3.4 4 43.0 5.6
245 0 6 1 38.963 77.927 0.352 3.39 4 16.5 0.8
246 2 4 3 38.978 77.956 0.352 3.39 4 21.3 1.4
247 7 4 0 39.025 78.051 0.352 3.39 4 100.3 30.4
248 8 0 2 39.058 78.116 0.352 3.38 2 164.1 40.6
249 5 5 -1 39.189 78.378 0.353 3.36 4 23.0 1.6
250 1 6 -1 39.235 78.469 0.354 3.36 4 20.7 1.3
251 5 5 1 39.239 78.477 0.354 3.36 4 2.9 0.0
252 1 6 1 39.245 78.489 0.354 3.35 4 28.9 2.5
253 2 1 -4 39.441 78.881 0.355 3.33 4 2.7 0.0
254 8 1 -2 39.504 79.007 0.356 3.32 4 30.6 2.8
255 2 1 4 39.52 79.04 0.356 3.32 4 0.2 0.0
256 8 1 2 39.662 79.324 0.357 3.3 4 31.1 2.8
257 2 6 -1 40.055 80.11 0.36 3.25 4 2.0 0.0
258 3 6 0 40.073 80.147 0.36 3.25 4 94.3 25.8
259 2 6 1 40.075 80.149 0.36 3.25 4 10.3 0.3
260 9 1 -1 40.113 80.227 0.36 3.24 4 25.5 1.9
261 0 2 4 40.187 80.373 0.361 3.23 4 1.7 0.0
262 9 1 1 40.202 80.404 0.361 3.23 4 28.1 2.3
263 7 3 -2 40.206 80.413 0.361 3.23 4 17.4 0.9
264 8 3 -1 40.261 80.523 0.361 3.22 4 9.8 0.3
265 3 4 -3 40.28 80.559 0.361 3.22 4 18.3 1.0
266 8 3 1 40.34 80.681 0.362 3.21 4 6.4 0.1
267 7 3 2 40.344 80.689 0.362 3.21 4 1.4 0.0
268 7 4 -1 40.357 80.715 0.362 3.21 4 2.1 0.0
269 3 4 3 40.368 80.737 0.362 3.21 4 15.2 0.7
270 7 4 1 40.426 80.853 0.362 3.2 4 7.1 0.1
271 6 2 -3 40.431 80.863 0.363 3.2 4 20.6 1.2
272 5 3 -3 40.433 80.866 0.363 3.2 4 58.1 9.7
273 1 2 -4 40.441 80.882 0.363 3.2 4 39.3 4.4
274 1 2 4 40.48 80.961 0.363 3.2 4 11.6 0.4
275 5 3 3 40.581 81.161 0.364 3.18 4 36.0 3.7
276 9 2 0 40.596 81.193 0.364 3.18 4 15.2 0.7
277 6 2 3 40.609 81.217 0.364 3.18 4 14.9 0.6
278 3 1 -4 40.792 81.585 0.365 3.16 4 56.0 8.8
279 4 5 -2 40.796 81.591 0.365 3.16 4 53.6 8.1
280 6 4 -2 40.854 81.709 0.366 3.15 4 9.9 0.3
281 6 5 0 40.869 81.738 0.366 3.15 4 171.0 82.3
282 4 5 2 40.874 81.748 0.366 3.15 4 58.1 9.5
283 3 1 4 40.91 81.821 0.366 3.15 4 37.9 4.0
284 6 4 2 40.972 81.944 0.367 3.14 4 27.0 2.0
285 2 2 -4 41.241 82.482 0.369 3.11 4 12.9 0.5
286 8 2 -2 41.303 82.606 0.369 3.11 4 12.5 0.4
287 2 2 4 41.319 82.638 0.369 3.1 4 1.9 0.0
288 3 6 -1 41.417 82.833 0.37 3.09 4 55.0 8.4
289 3 6 1 41.446 82.892 0.37 3.09 4 53.5 7.9
290 8 2 2 41.46 82.92 0.37 3.09 4 3.4 0.0
291 9 2 -1 41.907 83.814 0.373 3.05 4 0.1 0.0
292 4 6 0 41.984 83.968 0.374 3.04 4 25.6 1.8
293 9 2 1 41.995 83.99 0.374 3.04 4 14.7 0.6
294 4 0 -4 42.083 84.166 0.375 3.03 2 77.6 8.1
295 7 1 -3 42.169 84.339 0.375 3.02 4 32.9 2.9
296 4 4 -3 42.174 84.348 0.375 3.02 4 48.6 6.4
297 6 5 -1 42.193 84.385 0.375 3.02 4 54.5 8.0
298 4 0 4 42.239 84.479 0.376 3.02 2 93.4 11.7
299 6 5 1 42.251 84.502 0.376 3.02 4 61.7 10.3
300 4 4 3 42.291 84.582 0.376 3.01 4 12.3 0.4
301 7 1 3 42.374 84.749 0.377 3.0 4 25.2 1.7
302 3 2 -4 42.581 85.162 0.378 2.99 4 45.9 5.6
303 4 1 -4 42.678 85.355 0.379 2.98 4 9.3 0.2
304 3 2 4 42.698 85.396 0.379 2.98 4 41.8 4.6
305 4 1 4 42.834 85.667 0.38 2.97 4 7.6 0.2
306 0 6 2 43.036 86.071 0.381 2.95 4 33.3 2.9
307 8 4 0 43.122 86.243 0.382 2.94 4 1.6 0.0
308 0 3 4 43.168 86.336 0.382 2.94 4 24.0 1.5
309 5 5 -2 43.232 86.465 0.383 2.94 4 16.0 0.7
310 0 5 3 43.239 86.478 0.383 2.94 4 52.8 7.3
311 1 6 -2 43.297 86.594 0.383 2.93 4 25.7 1.7
312 4 6 -1 43.312 86.624 0.383 2.93 4 53.4 7.5
313 1 6 2 43.316 86.632 0.383 2.93 4 1.7 0.0
314 5 5 2 43.33 86.66 0.384 2.93 4 22.0 1.3
315 4 6 1 43.351 86.702 0.384 2.93 4 28.6 2.1
316 10 0 0 43.38 86.76 0.384 2.93 2 63.7 5.3
317 6 3 -3 43.41 86.82 0.384 2.92 4 65.3 11.1
318 1 3 -4 43.419 86.839 0.384 2.92 4 93.4 22.8
319 1 3 4 43.458 86.917 0.384 2.92 4 66.9 11.7
320 1 5 -3 43.495 86.991 0.385 2.92 4 15.6 0.6
321 1 5 3 43.525 87.049 0.385 2.92 4 1.5 0.0
322 9 3 0 43.573 87.146 0.385 2.91 4 28.2 2.1
323 6 3 3 43.585 87.171 0.385 2.91 4 84.1 18.4
324 7 2 -3 43.95 87.9 0.388 2.89 4 13.5 0.5
325 10 1 0 43.973 87.946 0.388 2.89 4 81.2 17.0
326 2 6 -2 44.099 88.198 0.389 2.88 4 18.6 0.9
327 9 1 -2 44.122 88.245 0.389 2.88 4 57.5 8.5
328 2 6 2 44.138 88.275 0.389 2.88 4 25.8 1.7
329 7 2 3 44.154 88.308 0.389 2.87 4 16.4 0.7
330 2 3 -4 44.212 88.423 0.39 2.87 4 122.6 38.5
331 8 3 -2 44.273 88.547 0.39 2.87 4 86.9 19.3
332 2 3 4 44.289 88.579 0.39 2.87 4 136.6 47.8
333 2 5 -3 44.292 88.585 0.39 2.87 4 102.1 26.7
334 9 1 2 44.297 88.595 0.39 2.87 4 52.6 7.1
335 2 5 3 44.351 88.701 0.391 2.86 4 96.2 23.7
336 7 4 -2 44.373 88.746 0.391 2.86 4 53.3 7.3
337 7 5 0 44.397 88.794 0.391 2.86 4 37.0 3.5
338 5 6 0 44.422 88.844 0.391 2.86 4 46.0 5.4
339 8 4 -1 44.427 88.854 0.391 2.86 4 21.3 1.2
340 8 3 2 44.429 88.858 0.391 2.86 4 70.8 12.8
341 4 2 -4 44.456 88.912 0.392 2.86 4 73.7 13.9
342 8 4 1 44.505 89.01 0.392 2.85 4 47.4 5.7
343 7 4 2 44.509 89.018 0.392 2.85 4 54.8 7.6
344 5 4 -3 44.596 89.193 0.392 2.85 4 24.0 1.5
345 4 2 4 44.612 89.223 0.393 2.85 4 60.4 9.3
346 10 0 -1 44.676 89.351 0.393 2.85 2 80.1 8.2
347 5 4 3 44.742 89.484 0.393 2.84 4 16.8 0.7
348 10 0 1 44.773 89.545 0.394 2.84 2 54.6 3.8
349 9 3 -1 44.873 89.746 0.394 2.83 4 59.4 8.9
350 9 3 1 44.961 89.921 0.395 2.83 4 45.8 5.3
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 7.047 14.094 7.29105 739.2 100.0 100.0 5.6
2 2 0 0 7.896 15.791 6.51145 202.2 27.3 27.3 5.6
3 0 1 1 10.59 21.18 4.86711 45.4 6.1 6.1 5.6
4 1 1 -1 11.302 22.603 4.56414 108.0 14.6 14.5 5.6
5 1 2 0 12.391 24.783 4.16825 42.2 5.7 5.7 5.6
6 2 1 -1 13.242 26.485 3.90471 16.7 2.3 2.2 5.6
7 3 1 0 13.283 26.566 3.89301 221.6 30.0 29.7 5.6
8 1 2 1 15.294 30.588 3.39107 61.3 8.3 8.2 5.6
9 4 0 0 15.946 31.892 3.25572 189.0 25.6 25.2 5.6
10 3 1 -1 16.0 32.0 3.24505 11.7 1.6 1.6 5.6
11 3 1 1 16.055 32.11 3.23424 31.9 4.3 4.3 5.6
12 3 2 0 16.826 33.651 3.09008 77.6 10.5 10.3 5.7
13 0 0 2 17.831 35.662 2.92108 50.7 6.9 6.7 5.7
14 1 3 0 18.215 36.431 2.86145 290.3 39.3 38.6 5.7
15 4 0 -1 18.299 36.598 2.84882 379.1 51.3 50.4 5.7
16 4 0 1 18.364 36.728 2.83906 361.9 49.0 48.1 5.7
17 3 2 -1 19.091 38.182 2.73477 89.7 12.1 11.9 5.7
18 3 2 1 19.138 38.276 2.72829 93.2 12.6 12.4 5.7
19 1 1 -2 19.245 38.491 2.71367 414.8 56.1 55.1 5.7
20 1 1 2 19.276 38.553 2.70944 342.3 46.3 45.4 5.7
21 2 3 0 19.54 39.08 2.67433 522.6 70.7 69.3 5.7
22 2 0 2 19.64 39.281 2.66118 8.6 1.2 1.1 5.7
23 4 2 0 19.985 39.97 2.6171 124.5 16.8 16.5 5.7
24 1 3 1 20.377 40.754 2.56887 61.7 8.3 8.2 5.7
25 2 1 -2 20.498 40.997 2.55427 94.0 12.7 12.5 5.7
26 2 1 2 20.558 41.115 2.54724 90.6 12.3 12.0 5.7
27 5 1 0 20.986 41.973 2.49747 71.9 9.7 9.5 5.7
28 2 3 -1 21.568 43.136 2.43319 409.6 55.4 54.1 5.7
29 4 2 -1 21.965 43.931 2.3913 110.0 14.9 14.5 5.7
30 4 2 1 22.021 44.043 2.38552 107.5 14.5 14.2 5.7
31 3 1 -2 22.467 44.935 2.34055 118.7 16.1 15.6 5.7
32 3 1 2 22.55 45.1 2.33244 145.1 19.6 19.1 5.7
33 3 3 1 23.511 47.023 2.24213 15.3 2.1 2.0 5.7
34 0 4 0 23.991 47.983 2.19985 8.9 1.2 1.2 5.7
35 4 0 -2 24.24 48.481 2.1786 152.0 20.6 20.0 5.7
36 1 4 0 24.353 48.706 2.16912 320.6 43.4 42.1 5.7
37 3 2 -2 24.883 49.766 2.12579 40.4 5.5 5.3 5.7
38 3 2 2 24.959 49.918 2.11971 38.4 5.2 5.0 5.7
39 4 1 -2 25.022 50.044 2.11475 207.1 28.0 27.1 5.7
40 4 1 2 25.123 50.246 2.10678 178.4 24.1 23.4 5.8
41 2 4 0 25.415 50.831 2.08412 92.0 12.4 12.0 5.8
42 3 4 0 27.118 54.237 1.96227 176.9 23.9 23.1 5.8
43 4 2 -2 27.267 54.535 1.95236 55.3 7.5 7.2 5.8
44 4 2 2 27.363 54.725 1.94608 85.9 11.6 11.2 5.8
45 5 1 -2 28.054 56.108 1.90188 121.9 16.5 15.9 5.8
46 5 1 2 28.171 56.342 1.89463 121.1 16.4 15.7 5.8
47 6 2 -1 28.936 57.872 1.84871 21.1 2.9 2.7 5.8
48 5 3 1 28.983 57.967 1.84593 29.5 4.0 3.8 5.8
49 4 4 0 29.388 58.775 1.82276 18.7 2.5 2.4 5.8
50 7 1 0 29.434 58.867 1.82018 15.8 2.1 2.0 5.8
51 1 2 -3 30.445 60.891 1.7652 9.0 1.2 1.2 5.8
52 0 4 2 30.598 61.195 1.75727 11.4 1.5 1.5 5.8
53 6 0 -2 30.825 61.65 1.74556 23.3 3.2 3.0 5.8
54 1 4 -2 30.894 61.788 1.74204 90.6 12.3 11.7 5.8
55 3 1 3 30.952 61.904 1.73912 32.0 4.3 4.1 5.8
56 7 2 0 31.467 62.933 1.71352 141.9 19.2 18.3 5.9
57 2 5 0 31.768 63.537 1.69892 14.4 1.9 1.8 5.9
58 0 5 1 32.06 64.12 1.68508 9.5 1.3 1.2 5.9
59 6 3 -1 32.314 64.628 1.67326 82.5 11.2 10.6 5.9
60 6 3 1 32.379 64.757 1.67029 43.1 5.8 5.5 5.9
61 4 0 3 32.422 64.845 1.66828 36.9 5.0 4.7 5.9
62 3 2 -3 32.834 65.669 1.64965 9.5 1.3 1.2 5.9
63 2 5 -1 33.24 66.479 1.6318 100.4 13.6 12.9 5.9
64 3 4 -2 33.276 66.551 1.63024 54.7 7.4 7.0 5.9
65 3 4 2 33.339 66.678 1.62749 65.5 8.9 8.4 5.9
66 5 3 -2 33.451 66.902 1.62268 88.8 12.0 11.4 5.9
67 5 3 2 33.557 67.113 1.61817 80.5 10.9 10.3 5.9
68 1 3 -3 33.736 67.471 1.61059 17.8 2.4 2.3 5.9
69 1 3 3 33.767 67.534 1.60926 9.2 1.2 1.2 5.9
70 8 1 0 33.972 67.945 1.6007 11.4 1.5 1.5 5.9
71 2 3 -3 34.593 69.185 1.57548 25.3 3.4 3.2 5.9
72 2 3 3 34.655 69.31 1.573 31.5 4.3 4.0 5.9
73 4 2 -3 34.864 69.728 1.56475 14.7 2.0 1.9 5.9
74 4 2 3 34.988 69.976 1.5599 24.5 3.3 3.1 5.9
75 6 4 0 35.375 70.75 1.54504 25.2 3.4 3.2 5.9
76 8 2 0 35.865 71.729 1.52671 140.6 19.0 17.8 5.9
77 6 3 -2 36.605 73.21 1.50003 135.3 18.3 17.1 6.0
78 4 5 -1 36.685 73.369 1.49723 8.5 1.2 1.1 6.0
79 6 3 2 36.727 73.454 1.49575 152.8 20.7 19.3 6.0
80 2 5 -2 37.501 75.003 1.46927 173.1 23.4 21.8 6.0
81 2 5 2 37.542 75.083 1.46792 187.9 25.4 23.7 6.0
82 0 6 0 37.582 75.165 1.46657 15.1 2.0 1.9 6.0
83 0 0 4 37.765 75.529 1.46054 200.4 27.1 25.2 6.0
84 5 4 -2 37.831 75.662 1.45836 8.5 1.2 1.1 6.0
85 1 6 0 37.862 75.723 1.45735 32.6 4.4 4.1 6.0
86 5 4 2 37.931 75.862 1.45509 8.4 1.1 1.1 6.0
87 4 3 -3 37.964 75.928 1.45402 8.7 1.2 1.1 6.0
88 1 1 4 38.672 77.343 1.43147 15.8 2.1 2.0 6.0
89 9 1 0 38.789 77.578 1.42781 57.5 7.8 7.2 6.0
90 8 0 -2 38.899 77.798 1.42441 56.4 7.6 7.1 6.0
91 7 4 0 39.025 78.051 1.42053 30.4 4.1 3.8 6.0
92 8 0 2 39.058 78.116 1.41953 40.6 5.5 5.1 6.0
93 3 6 0 40.073 80.147 1.38942 26.1 3.5 3.2 6.0
94 1 2 -4 40.441 80.882 1.37893 15.3 2.1 1.9 6.1
95 3 1 -4 40.792 81.585 1.3691 16.9 2.3 2.1 6.1
96 6 5 0 40.869 81.738 1.36699 91.8 12.4 11.4 6.1
97 3 6 -1 41.417 82.833 1.35211 16.2 2.2 2.0 6.1
98 4 0 -4 42.083 84.166 1.3346 8.1 1.1 1.0 6.1
99 6 5 -1 42.193 84.385 1.33179 17.3 2.3 2.1 6.1
100 4 0 4 42.239 84.479 1.33059 22.0 3.0 2.7 6.1
101 4 6 -1 43.312 86.624 1.30393 9.2 1.2 1.1 6.1
102 1 3 -4 43.419 86.839 1.30135 39.2 5.3 4.8 6.1
103 1 3 4 43.458 86.917 1.30041 11.7 1.6 1.4 6.1
104 6 3 3 43.585 87.171 1.29738 20.5 2.8 2.5 6.2
105 10 1 0 43.973 87.946 1.28826 17.0 2.3 2.1 6.2
106 9 1 -2 44.122 88.245 1.28479 10.2 1.4 1.2 6.2
107 2 3 -4 44.212 88.423 1.28273 38.5 5.2 4.7 6.2
108 2 5 -3 44.292 88.585 1.28088 100.9 13.6 12.3 6.2
109 2 5 3 44.351 88.701 1.27954 30.9 4.2 3.8 6.2
110 5 6 0 44.422 88.844 1.27791 10.0 1.4 1.2 6.2
111 4 2 -4 44.456 88.912 1.27714 26.7 3.6 3.3 6.2
112 7 4 2 44.509 89.018 1.27594 13.4 1.8 1.6 6.2
113 4 2 4 44.612 89.223 1.27362 10.8 1.5 1.3 6.2
114 10 0 -1 44.676 89.351 1.27218 8.2 1.1 1.0 6.2
115 9 3 -1 44.873 89.746 1.26777 8.9 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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