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
19, t-ilvaite, at 150'K, f-ilvaite
CaFe''(2)Fe'''Si(2)O(7)O(OH)
Monoclinic P 2(1)/a Z = 4
R =0.075
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 = 13.0244 alpha = 90.0
b = 8.8006 beta = 90.23
c = 5.8445 gamma = 90.0
Unit cell volume (cub. angs.) = 669.91
Molar volume ( cub.cm/mol.) = 100.88
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.8883 0.052 0.0101 0.66 Fe = 0.93, Fe = 0.0
2 0.8904 0.0502 0.4891 0.66 Fe = 0.98, Fe = 0.0
3 0.9414 0.7444 0.2496 0.54 Fe = 0.9 , Fe = 0.0
4 0.0066 0.0262 0.7319 1.46 O = 1.00
5 0.9376 0.2727 0.0117 1.46 O = 1.00
6 0.9333 0.2731 0.4856 1.46 O = 1.00
7 0.5855 0.1036 0.2584 1.46 O = 1.00
8 0.6002 0.0271 0.752 1.46 O = 1.00
9 0.8141 0.3683 0.7489 2.49 Ca = 1.00
10 0.9596 0.3675 0.2426 1.04 Si = 1.00
11 0.6773 0.2296 0.2471 1.04 Si = 1.00
12 0.7776 0.1078 0.2562 1.46 O = 1.00
13 0.6684 0.3312 0.0162 1.46 O = 1.00
14 0.6721 0.3311 0.4789 1.46 O = 1.00
15 0.7961 0.106 0.7425 1.46 O = 1.00
16 0.7377 0.0607 0.7378 2.04 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.8883 0.052 0.0101
2 2 0.8904 0.0502 0.4891
3 3 0.9414 0.7444 0.2496
4 4 0.0066 0.0262 0.7319
5 5 0.9376 0.2727 0.0117
6 6 0.9333 0.2731 0.4856
7 7 0.5855 0.1036 0.2584
8 8 0.6002 0.0271 0.752
9 9 0.8141 0.3683 0.7489
10 10 0.9596 0.3675 0.2426
11 11 0.6773 0.2296 0.2471
12 12 0.7776 0.1078 0.2562
13 13 0.6684 0.3312 0.0162
14 14 0.6721 0.3311 0.4789
15 15 0.7961 0.106 0.7425
16 16 0.7377 0.0607 0.7378
17 1 0.1117 0.948 0.9899
18 2 0.1096 0.9498 0.5109
19 3 0.0586 0.2556 0.7504
20 4 0.9934 0.9738 0.2681
21 5 0.0624 0.7273 0.9883
22 6 0.0667 0.7269 0.5144
23 7 0.4145 0.8964 0.7416
24 8 0.3998 0.9729 0.248
25 9 0.1859 0.6317 0.2511
26 10 0.0404 0.6325 0.7574
27 11 0.3227 0.7704 0.7529
28 12 0.2224 0.8922 0.7438
29 13 0.3316 0.6688 0.9838
30 14 0.3279 0.6689 0.5211
31 15 0.2039 0.894 0.2575
32 16 0.2623 0.9393 0.2622
33 1 0.3883 0.448 0.0101
34 2 0.3904 0.4498 0.4891
35 3 0.4414 0.7556 0.2496
36 4 0.5066 0.4738 0.7319
37 5 0.4376 0.2273 0.0117
38 6 0.4333 0.2269 0.4856
39 7 0.0855 0.3964 0.2584
40 8 0.1002 0.4729 0.752
41 9 0.3141 0.1317 0.7489
42 10 0.4596 0.1325 0.2426
43 11 0.1773 0.2704 0.2471
44 12 0.2776 0.3922 0.2562
45 13 0.1684 0.1688 0.0162
46 14 0.1721 0.1689 0.4789
47 15 0.2961 0.394 0.7425
48 16 0.2377 0.4393 0.7378
49 1 0.6117 0.552 0.9899
50 2 0.6096 0.5502 0.5109
51 3 0.5586 0.2444 0.7504
52 4 0.4934 0.5262 0.2681
53 5 0.5624 0.7727 0.9883
54 6 0.5667 0.7731 0.5144
55 7 0.9145 0.6036 0.7416
56 8 0.8998 0.5271 0.248
57 9 0.6859 0.8683 0.2511
58 10 0.5404 0.8675 0.7574
59 11 0.8227 0.7296 0.7529
60 12 0.7224 0.6078 0.7438
61 13 0.8316 0.8312 0.9838
62 14 0.8279 0.8311 0.5211
63 15 0.7039 0.606 0.2575
64 16 0.7623 0.5607 0.2622
X-ray density (g/cm cub.) = 3.95
MU (1/cm) = 256.02 Mass attenuation coefficient (cm**2/g) = 64.869
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Fe 2.592 6
2.256 4
2.0457 5
2.099 12
2.0245 15
2.1458 4
2.0842 13
2 Fe ,Fe 2.592 6
2.0812 4
2.0398 6
2.062 12
1.9894 15
1.9835 4
2.1016 14
3 Fe ,Fe 2.592 6
2.132 4
2.2041 5
2.2498 6
1.9877 8
2.2414 13
2.3031 14
4 O 3.264 12
2.8635 5
2.7738 6
2.8311 15
3.1729 4
2.7543 4
3.112 5
3.029 6
3.0486 12
2.9577 13
2.9045 14
3.2148 13
3.14 14
5 O 3.264 10
2.8635 4
2.7705 6
3.0751 6
2.918 12
2.8285 15
3.112 4
2.6367 7
3.1495 8
3.142 13
2.6773 8
6 O 3.264 10
2.7738 4
3.0751 5
2.7705 5
2.8291 12
2.7626 15
3.029 4
2.6252 7
3.1959 8
3.243 14
2.6666 8
7 O 3.264 8
2.9678 8
3.0421 8
2.5023 12
2.6822 13
2.6324 14
2.6787 8
2.6367 5
2.6252 6
8 O 3.264 10
3.0421 7
2.9678 7
3.2132 13
3.2549 14
2.6451 15
2.6787 7
3.1495 5
3.1959 6
2.6773 5
2.6666 6
9 Ca 2.88 7
2.3736 5
2.3452 6
2.4844 13
2.4483 14
2.3206 15
2.4496 7
2.4227 12
10 Si 2.1 4
1.6113 5
1.6818 6
1.6616 7
1.6064 8
11 Si 2.1 4
1.6322 7
1.6905 12
1.6226 13
1.6244 14
12 O 3.264 10
2.918 5
2.8291 6
2.5023 7
2.7999 13
2.731 14
2.8514 15
3.013 15
3.0486 4
2.994 13
2.9577 14
13 O 3.264 11
2.6822 7
3.2132 8
2.7999 12
2.7045 14
3.1408 14
3.0454 15
2.9577 4
3.142 5
3.2148 4
2.994 12
2.8366 15
14 O 3.264 11
2.6324 7
3.2549 8
2.731 12
3.1408 13
2.7045 13
2.9809 15
2.9045 4
3.243 6
3.14 4
2.9577 12
2.7755 15
15 O 3.264 10
2.8311 4
2.8285 5
2.7626 6
2.6451 8
3.013 12
2.8514 12
3.0454 13
2.9809 14
2.8366 13
2.7755 14
16 H 1.632 1
0.8591 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 7.046 14.092 0.069 129.96 4 80.5 750.2
2 2 0 0 7.895 15.789 0.077 103.06 2 67.9 211.9
3 0 0 1 8.803 17.607 0.086 82.45 2 9.0 3.0
4 2 1 0 9.838 19.677 0.096 65.58 4 8.7 4.5
5 0 1 1 10.586 21.173 0.103 56.35 4 30.4 46.3
6 1 1 -1 11.298 22.597 0.11 49.21 4 43.4 82.5
7 1 1 1 11.324 22.648 0.11 48.98 4 27.1 32.0
8 0 2 0 11.728 23.457 0.114 45.52 2 4.4 0.4
9 2 0 -1 11.843 23.685 0.115 44.6 2 3.2 0.2
10 2 0 1 11.891 23.783 0.115 44.22 2 2.2 0.1
11 1 2 0 12.39 24.779 0.12 40.57 4 34.0 41.8
12 2 1 -1 13.239 26.478 0.128 35.28 4 26.2 21.6
13 3 1 0 13.281 26.563 0.128 35.04 4 76.5 182.8
14 2 1 1 13.283 26.566 0.128 35.03 4 22.0 15.1
15 2 2 0 14.201 28.402 0.137 30.4 4 5.6 0.8
16 0 2 1 14.741 29.481 0.142 28.07 4 9.3 2.1
17 1 2 -1 15.271 30.542 0.147 26.03 4 38.0 33.4
18 1 2 1 15.29 30.581 0.147 25.96 4 32.9 25.1
19 4 0 0 15.944 31.889 0.154 23.72 2 137.0 198.4
20 3 1 -1 15.997 31.993 0.154 23.55 4 27.0 15.3
21 3 1 1 16.052 32.104 0.155 23.38 4 34.3 24.5
22 2 2 -1 16.789 33.579 0.161 21.21 4 12.8 3.1
23 3 2 0 16.824 33.647 0.162 21.11 4 61.3 70.6
24 2 2 1 16.825 33.65 0.162 21.11 4 1.0 0.0
25 4 1 0 17.032 34.064 0.164 20.56 4 12.1 2.7
26 0 0 2 17.824 35.647 0.171 18.62 2 80.7 54.1
27 1 3 0 18.213 36.426 0.175 17.75 4 132.8 279.1
28 4 0 -1 18.295 36.591 0.175 17.58 2 216.4 366.9
29 4 0 1 18.361 36.722 0.176 17.44 2 216.5 364.4
30 0 1 2 18.815 37.631 0.18 16.53 4 1.7 0.0
31 3 2 -1 19.087 38.174 0.183 16.01 4 81.3 94.4
32 3 2 1 19.135 38.269 0.183 15.92 4 74.0 77.6
33 1 1 -2 19.238 38.476 0.184 15.73 4 165.1 382.2
34 4 1 -1 19.266 38.533 0.184 15.68 4 7.2 0.7
35 1 1 2 19.269 38.539 0.184 15.68 4 161.2 363.2
36 4 1 1 19.329 38.658 0.185 15.57 4 10.3 1.5
37 2 3 0 19.537 39.074 0.187 15.21 4 195.4 517.5
38 2 0 -2 19.572 39.143 0.187 15.15 2 7.3 0.4
39 2 0 2 19.634 39.267 0.188 15.04 2 13.6 1.2
40 0 3 1 19.948 39.895 0.191 14.52 4 28.2 10.3
41 4 2 0 19.983 39.965 0.191 14.46 4 93.6 113.0
42 1 3 -1 20.358 40.716 0.194 13.88 4 42.9 22.8
43 1 3 1 20.373 40.746 0.195 13.85 4 53.6 35.4
44 2 1 -2 20.491 40.982 0.196 13.68 4 86.4 91.0
45 2 1 2 20.551 41.102 0.196 13.59 4 84.3 86.0
46 5 1 0 20.984 41.968 0.2 12.97 4 75.7 66.3
47 0 2 2 21.558 43.115 0.205 12.21 4 114.4 142.4
48 2 3 -1 21.564 43.128 0.205 12.2 4 109.3 129.8
49 3 3 0 21.592 43.184 0.206 12.16 4 14.3 2.2
50 2 3 1 21.593 43.185 0.206 12.16 4 108.5 127.7
51 1 2 -2 21.936 43.872 0.209 11.74 4 12.0 1.5
52 4 2 -1 21.961 43.923 0.209 11.71 4 100.7 105.8
53 1 2 2 21.964 43.929 0.209 11.71 4 13.4 1.9
54 4 2 1 22.018 44.036 0.21 11.64 4 102.6 109.1
55 3 1 -2 22.46 44.92 0.214 11.13 4 106.7 113.0
56 3 1 2 22.543 45.087 0.214 11.04 4 117.7 136.4
57 5 1 -1 22.885 45.771 0.217 10.67 4 26.2 6.5
58 5 1 1 22.954 45.908 0.218 10.6 4 26.6 6.7
59 2 2 -2 23.069 46.137 0.219 10.48 4 17.4 2.8
60 2 2 2 23.123 46.246 0.22 10.42 4 18.1 3.0
61 3 3 -1 23.467 46.935 0.223 10.08 4 29.3 7.7
62 3 3 1 23.507 47.015 0.223 10.04 4 29.3 7.7
63 5 2 0 23.518 47.036 0.223 10.03 4 2.6 0.1
64 0 4 0 23.988 47.976 0.227 9.59 2 49.4 10.4
65 4 3 0 24.23 48.461 0.229 9.37 4 19.6 3.2
66 4 0 -2 24.233 48.466 0.229 9.37 2 179.7 134.8
67 6 0 0 24.334 48.668 0.23 9.28 2 58.0 13.9
68 4 0 2 24.338 48.675 0.23 9.28 2 176.1 128.3
69 1 4 0 24.35 48.699 0.23 9.27 4 143.6 170.4
70 3 2 -2 24.876 49.751 0.235 8.83 4 74.4 43.6
71 3 2 2 24.952 49.905 0.236 8.77 4 73.7 42.5
72 4 1 -2 25.014 50.029 0.236 8.72 4 157.1 191.9
73 6 1 0 25.113 50.226 0.237 8.64 4 13.1 1.3
74 4 1 2 25.117 50.233 0.237 8.64 4 151.2 176.1
75 5 2 -1 25.27 50.539 0.239 8.52 4 17.4 2.3
76 5 2 1 25.333 50.666 0.239 8.47 4 25.4 4.9
77 2 4 0 25.412 50.824 0.24 8.41 4 109.4 89.7
78 0 3 2 25.597 51.194 0.242 8.27 4 1.7 0.0
79 0 4 1 25.747 51.494 0.243 8.16 4 3.7 0.1
80 1 3 -2 25.93 51.86 0.244 8.03 4 0.3 0.0
81 4 3 -1 25.952 51.904 0.245 8.02 4 12.5 1.1
82 1 3 2 25.955 51.909 0.245 8.02 4 1.6 0.0
83 4 3 1 26.002 52.004 0.245 7.98 4 14.3 1.5
84 6 0 -1 26.039 52.077 0.245 7.96 2 21.6 1.6
85 1 4 -1 26.084 52.169 0.246 7.93 4 4.9 0.2
86 1 4 1 26.097 52.194 0.246 7.92 4 0.2 0.0
87 6 0 1 26.113 52.226 0.246 7.91 2 37.7 5.0
88 6 1 -1 26.782 53.563 0.252 7.46 4 30.7 6.3
89 6 1 1 26.855 53.709 0.253 7.42 4 23.7 3.7
90 2 3 -2 26.935 53.869 0.253 7.37 4 2.0 0.0
91 2 3 2 26.983 53.966 0.254 7.34 4 3.6 0.1
92 2 4 -1 27.091 54.182 0.255 7.27 4 75.3 36.7
93 3 4 0 27.115 54.229 0.255 7.26 4 128.6 107.0
94 2 4 1 27.115 54.231 0.255 7.26 4 65.6 27.8
95 4 2 -2 27.26 54.52 0.256 7.17 4 94.2 56.7
96 0 0 3 27.331 54.662 0.257 7.13 2 4.1 0.1
97 5 3 0 27.337 54.673 0.257 7.12 4 41.0 10.7
98 6 2 0 27.353 54.706 0.257 7.11 4 46.2 13.5
99 4 2 2 27.356 54.712 0.257 7.11 4 96.7 59.2
100 5 1 -2 28.046 56.093 0.263 6.72 4 132.3 104.8
101 0 1 3 28.05 56.101 0.263 6.72 4 59.7 21.4
102 5 1 2 28.164 56.329 0.264 6.66 4 139.8 115.9
103 1 1 -3 28.357 56.714 0.266 6.55 4 15.2 1.4
104 1 1 3 28.392 56.785 0.266 6.54 4 5.2 0.2
105 3 3 -2 28.562 57.125 0.267 6.45 4 5.9 0.2
106 2 0 -3 28.601 57.201 0.268 6.43 2 23.1 1.5
107 3 3 2 28.632 57.265 0.268 6.41 4 4.9 0.1
108 2 0 3 28.671 57.341 0.268 6.39 2 18.2 0.9
109 3 4 -1 28.719 57.438 0.269 6.37 4 21.2 2.6
110 3 4 1 28.754 57.508 0.269 6.35 4 17.2 1.7
111 5 3 -1 28.921 57.842 0.27 6.27 4 38.4 8.2
112 6 2 -1 28.931 57.862 0.27 6.26 4 51.8 15.0
113 5 3 1 28.979 57.958 0.271 6.24 4 51.0 14.5
114 6 2 1 29.0 58.001 0.271 6.23 4 48.5 13.1
115 2 1 -3 29.299 58.599 0.274 6.09 4 23.0 2.9
116 2 1 3 29.368 58.736 0.274 6.06 4 24.9 3.4
117 4 4 0 29.384 58.767 0.274 6.05 4 51.8 14.5
118 7 1 0 29.43 58.86 0.275 6.03 4 50.8 13.9
119 5 2 -2 30.136 60.273 0.281 5.72 4 17.9 1.6
120 0 2 3 30.14 60.28 0.281 5.71 4 4.8 0.1
121 5 2 2 30.249 60.498 0.282 5.67 4 14.1 1.0
122 1 2 -3 30.434 60.867 0.283 5.59 4 46.7 10.9
123 1 2 3 30.467 60.935 0.283 5.58 4 37.3 6.9
124 0 4 2 30.59 61.18 0.284 5.53 4 47.1 10.9
125 4 3 -2 30.751 61.502 0.286 5.46 4 27.0 3.5
126 6 0 -2 30.817 61.635 0.286 5.44 2 65.1 10.3
127 6 3 0 30.837 61.675 0.287 5.43 4 16.4 1.3
128 4 3 2 30.84 61.681 0.287 5.43 4 19.2 1.8
129 3 1 -3 30.841 61.681 0.287 5.43 4 43.4 9.1
130 1 5 0 30.851 61.701 0.287 5.43 4 1.1 0.0
131 1 4 -2 30.886 61.773 0.287 5.41 4 94.0 42.6
132 4 4 -1 30.906 61.813 0.287 5.4 4 34.5 5.7
133 1 4 2 30.909 61.817 0.287 5.4 4 87.7 37.0
134 7 1 -1 30.935 61.869 0.287 5.39 4 3.4 0.1
135 3 1 3 30.941 61.881 0.287 5.39 4 52.2 13.1
136 4 4 1 30.951 61.902 0.287 5.39 4 40.4 7.9
137 6 0 2 30.951 61.902 0.287 5.39 2 58.5 8.2
138 7 1 1 31.012 62.025 0.288 5.36 4 6.1 0.2
139 2 2 -3 31.337 62.674 0.291 5.24 4 22.2 2.3
140 2 2 3 31.403 62.806 0.291 5.22 4 24.1 2.7
141 7 2 0 31.463 62.925 0.292 5.19 4 168.6 131.6
142 6 1 -2 31.486 62.972 0.292 5.19 4 14.7 1.0
143 6 1 2 31.618 63.235 0.293 5.14 4 22.1 2.2
144 2 5 0 31.764 63.527 0.294 5.09 4 50.4 11.5
145 2 4 -2 31.788 63.576 0.294 5.08 4 23.9 2.6
146 2 4 2 31.832 63.663 0.295 5.06 4 33.9 5.2
147 0 5 1 32.055 64.109 0.297 4.99 4 44.7 8.9
148 5 4 0 32.151 64.302 0.297 4.96 4 33.0 4.8
149 4 0 -3 32.281 64.563 0.299 4.91 2 133.4 38.9
150 6 3 -1 32.309 64.618 0.299 4.9 4 102.4 45.8
151 1 5 -1 32.349 64.698 0.299 4.89 4 13.7 0.8
152 1 5 1 32.36 64.719 0.299 4.89 4 20.6 1.8
153 6 3 1 32.374 64.748 0.299 4.88 4 97.6 41.4
154 4 0 3 32.411 64.823 0.3 4.87 2 120.6 31.6
155 3 2 -3 32.822 65.644 0.303 4.74 4 32.7 4.5
156 7 2 -1 32.913 65.826 0.304 4.71 4 2.1 0.0
157 3 2 3 32.919 65.838 0.304 4.71 4 32.2 4.3
158 4 1 -3 32.933 65.867 0.304 4.7 4 16.6 1.2
159 7 2 1 32.988 65.977 0.304 4.69 4 3.5 0.1
160 4 1 3 33.062 66.124 0.305 4.67 4 0.4 0.0
161 2 5 -1 33.234 66.468 0.306 4.61 4 110.8 50.5
162 3 5 0 33.254 66.509 0.307 4.61 4 14.5 0.9
163 2 5 1 33.255 66.51 0.307 4.61 4 103.5 44.0
164 3 4 -2 33.267 66.535 0.307 4.6 4 109.8 49.5
165 8 0 0 33.327 66.653 0.307 4.59 2 81.4 13.6
166 3 4 2 33.331 66.663 0.307 4.59 4 108.1 47.7
167 5 3 -2 33.443 66.886 0.308 4.55 4 135.1 74.1
168 0 3 3 33.446 66.893 0.308 4.55 4 10.1 0.4
169 6 2 -2 33.447 66.893 0.308 4.55 4 43.3 7.6
170 5 3 2 33.549 67.098 0.309 4.52 4 129.8 68.0
171 6 2 2 33.574 67.148 0.309 4.52 4 44.7 8.0
172 5 4 -1 33.596 67.193 0.309 4.51 4 15.3 0.9
173 5 4 1 33.65 67.299 0.31 4.5 4 9.1 0.3
174 1 3 -3 33.724 67.447 0.31 4.47 4 57.9 13.4
175 1 3 3 33.755 67.511 0.311 4.47 4 54.4 11.8
176 8 1 0 33.968 67.936 0.312 4.41 4 54.2 11.5
177 2 3 -3 34.58 69.161 0.317 4.25 4 88.4 29.6
178 2 3 3 34.643 69.286 0.318 4.23 4 81.9 25.3
179 3 5 -1 34.687 69.373 0.318 4.22 4 14.5 0.8
180 7 3 0 34.7 69.399 0.318 4.22 4 6.5 0.2
181 3 5 1 34.718 69.436 0.318 4.21 4 14.0 0.7
182 8 0 -1 34.731 69.463 0.318 4.21 2 10.4 0.2
183 8 0 1 34.815 69.63 0.319 4.19 2 13.5 0.3
184 4 2 -3 34.852 69.703 0.319 4.18 4 69.6 18.1
185 4 2 3 34.977 69.954 0.32 4.15 4 81.3 24.5
186 4 5 0 35.287 70.575 0.323 4.08 4 15.7 0.9
187 4 4 -2 35.29 70.579 0.323 4.08 4 4.3 0.1
188 7 1 -2 35.301 70.601 0.323 4.07 4 5.3 0.1
189 8 1 -1 35.361 70.722 0.324 4.06 4 47.2 8.1
190 6 4 0 35.37 70.74 0.324 4.06 4 63.8 14.7
191 4 4 2 35.373 70.745 0.324 4.06 4 7.7 0.2
192 8 1 1 35.444 70.888 0.324 4.04 4 39.3 5.6
193 7 1 2 35.446 70.892 0.324 4.04 4 5.7 0.1
194 5 1 -3 35.533 71.066 0.325 4.02 4 5.5 0.1
195 5 1 3 35.688 71.377 0.326 3.99 4 27.5 2.7
196 8 2 0 35.86 71.72 0.327 3.95 4 194.5 133.2
197 3 3 -3 35.998 71.995 0.329 3.92 4 10.7 0.4
198 7 3 -1 36.085 72.169 0.329 3.9 4 9.9 0.3
199 3 3 3 36.09 72.18 0.329 3.9 4 3.7 0.0
200 7 3 1 36.157 72.313 0.33 3.89 4 8.5 0.3
201 0 5 2 36.388 72.775 0.332 3.84 4 0.6 0.0
202 6 3 -2 36.596 73.193 0.333 3.8 4 196.0 130.0
203 1 5 -2 36.66 73.32 0.334 3.78 4 24.7 2.1
204 4 5 -1 36.678 73.356 0.334 3.78 4 37.5 4.7
205 1 5 2 36.68 73.361 0.334 3.78 4 21.4 1.5
206 4 5 1 36.719 73.438 0.334 3.77 4 28.9 2.8
207 6 3 2 36.719 73.438 0.334 3.77 4 200.9 135.7
208 6 4 -1 36.749 73.499 0.334 3.77 4 21.3 1.5
209 6 4 1 36.811 73.621 0.335 3.76 4 25.6 2.2
210 7 2 -2 37.163 74.326 0.338 3.69 4 24.9 2.0
211 8 2 -1 37.222 74.444 0.338 3.68 4 6.4 0.1
212 8 2 1 37.303 74.607 0.339 3.66 4 7.0 0.2
213 7 2 2 37.305 74.611 0.339 3.66 4 26.2 2.2
214 5 2 -3 37.391 74.782 0.339 3.65 4 17.4 1.0
215 2 5 -2 37.492 74.985 0.34 3.63 4 229.0 169.6
216 2 5 2 37.533 75.066 0.341 3.62 4 231.6 173.2
217 5 2 3 37.543 75.086 0.341 3.62 4 27.1 2.4
218 0 6 0 37.576 75.153 0.341 3.62 2 96.5 15.0
219 0 0 4 37.747 75.494 0.342 3.59 2 347.8 193.4
220 5 4 -2 37.822 75.644 0.343 3.57 4 46.0 6.7
221 0 4 3 37.825 75.65 0.343 3.57 4 3.2 0.0
222 5 5 0 37.83 75.66 0.343 3.57 4 13.1 0.5
223 1 6 0 37.856 75.711 0.343 3.57 4 96.7 29.7
224 5 4 2 37.923 75.846 0.344 3.56 4 52.6 8.8
225 4 3 -3 37.951 75.902 0.344 3.55 4 41.5 5.5
226 6 0 -3 38.001 76.002 0.344 3.54 2 56.0 4.9
227 4 3 3 38.072 76.144 0.345 3.53 4 25.6 2.1
228 1 4 -3 38.089 76.177 0.345 3.53 4 21.5 1.5
229 1 4 3 38.119 76.238 0.345 3.52 4 18.1 1.0
230 6 0 3 38.183 76.365 0.346 3.51 2 40.7 2.6
231 0 1 4 38.357 76.714 0.347 3.49 4 7.7 0.2
232 6 1 -3 38.609 77.219 0.349 3.45 4 25.8 2.0
233 1 1 -4 38.614 77.228 0.349 3.45 4 44.2 6.0
234 1 1 4 38.654 77.309 0.349 3.44 4 47.9 7.0
235 2 6 0 38.689 77.378 0.349 3.44 4 35.9 4.0
236 9 1 0 38.784 77.568 0.35 3.42 4 133.3 54.2
237 6 1 3 38.79 77.58 0.35 3.42 4 30.4 2.8
238 2 0 -4 38.818 77.636 0.35 3.42 2 50.1 3.8
239 3 5 -2 38.873 77.746 0.351 3.41 4 47.3 6.8
240 8 0 -2 38.89 77.781 0.351 3.41 2 152.8 35.4
241 2 0 4 38.898 77.797 0.351 3.4 2 37.9 2.2
242 2 4 -3 38.906 77.811 0.351 3.4 4 40.6 5.0
243 8 3 0 38.928 77.857 0.351 3.4 4 20.9 1.3
244 3 5 2 38.933 77.866 0.351 3.4 4 44.6 6.0
245 0 6 1 38.956 77.913 0.351 3.4 4 2.2 0.0
246 2 4 3 38.966 77.932 0.352 3.39 4 24.1 1.8
247 7 4 0 39.02 78.04 0.352 3.39 4 97.7 28.8
248 8 0 2 39.051 78.101 0.352 3.38 2 155.5 36.5
249 5 5 -1 39.182 78.364 0.353 3.36 4 9.0 0.2
250 1 6 -1 39.227 78.455 0.354 3.36 4 24.8 1.8
251 5 5 1 39.232 78.464 0.354 3.36 4 5.7 0.1
252 1 6 1 39.237 78.475 0.354 3.36 4 25.2 1.9
253 2 1 -4 39.423 78.846 0.355 3.33 4 0.3 0.0
254 8 1 -2 39.495 78.989 0.356 3.32 4 31.5 2.9
255 2 1 4 39.503 79.005 0.356 3.32 4 2.1 0.0
256 8 1 2 39.654 79.309 0.357 3.3 4 30.3 2.7
257 2 6 -1 40.048 80.095 0.36 3.25 4 9.7 0.3
258 3 6 0 40.067 80.134 0.36 3.25 4 95.5 26.4
259 2 6 1 40.068 80.135 0.36 3.25 4 10.8 0.3
260 9 1 -1 40.107 80.214 0.36 3.24 4 20.3 1.2
261 0 2 4 40.169 80.338 0.361 3.23 4 1.9 0.0
262 9 1 1 40.196 80.393 0.361 3.23 4 28.1 2.3
263 7 3 -2 40.197 80.394 0.361 3.23 4 10.4 0.3
264 8 3 -1 40.255 80.51 0.361 3.22 4 9.5 0.3
265 3 4 -3 40.267 80.533 0.361 3.22 4 9.3 0.2
266 8 3 1 40.334 80.669 0.362 3.21 4 16.3 0.8
267 7 3 2 40.336 80.673 0.362 3.21 4 8.5 0.2
268 7 4 -1 40.351 80.701 0.362 3.21 4 5.8 0.1
269 3 4 3 40.356 80.712 0.362 3.21 4 16.0 0.7
270 6 2 -3 40.418 80.837 0.362 3.2 4 10.8 0.3
271 5 3 -3 40.42 80.84 0.362 3.2 4 51.7 7.6
272 7 4 1 40.42 80.84 0.362 3.2 4 1.0 0.0
273 1 2 -4 40.423 80.846 0.362 3.2 4 23.8 1.6
274 1 2 4 40.463 80.925 0.363 3.2 4 23.0 1.5
275 5 3 3 40.569 81.137 0.364 3.19 4 41.7 4.9
276 9 2 0 40.591 81.182 0.364 3.18 4 15.6 0.7
277 6 2 3 40.597 81.194 0.364 3.18 4 24.8 1.7
278 3 1 -4 40.774 81.548 0.365 3.16 4 49.1 6.8
279 4 5 -2 40.786 81.572 0.365 3.16 4 61.7 10.7
280 6 4 -2 40.845 81.69 0.366 3.16 4 17.8 0.9
281 6 5 0 40.863 81.725 0.366 3.15 4 163.1 74.8
282 4 5 2 40.865 81.73 0.366 3.15 4 58.5 9.6
283 3 1 4 40.893 81.786 0.366 3.15 4 42.3 5.0
284 6 4 2 40.964 81.927 0.366 3.14 4 24.4 1.7
285 2 2 -4 41.223 82.445 0.368 3.11 4 3.4 0.0
286 8 2 -2 41.294 82.587 0.369 3.11 4 4.7 0.1
287 2 2 4 41.302 82.603 0.369 3.11 4 9.2 0.2
288 3 6 -1 41.409 82.818 0.37 3.1 4 45.9 5.8
289 3 6 1 41.439 82.877 0.37 3.09 4 51.7 7.4
290 8 2 2 41.452 82.903 0.37 3.09 4 3.5 0.0
291 9 2 -1 41.9 83.8 0.373 3.05 4 12.8 0.4
292 4 6 0 41.977 83.954 0.374 3.04 4 25.7 1.8
293 9 2 1 41.989 83.978 0.374 3.04 4 10.8 0.3
294 4 0 -4 42.065 84.129 0.375 3.03 2 72.5 7.1
295 7 1 -3 42.156 84.312 0.375 3.02 4 34.6 3.2
296 4 4 -3 42.16 84.321 0.375 3.02 4 36.2 3.5
297 6 5 -1 42.185 84.37 0.375 3.02 4 59.4 9.5
298 4 0 4 42.222 84.444 0.376 3.02 2 91.0 11.2
299 6 5 1 42.244 84.488 0.376 3.02 4 60.5 9.8
300 4 4 3 42.278 84.557 0.376 3.01 4 19.6 1.0
301 7 1 3 42.363 84.725 0.377 3.01 4 21.1 1.2
302 3 2 -4 42.562 85.124 0.378 2.99 4 40.4 4.4
303 4 1 -4 42.659 85.318 0.379 2.98 4 1.5 0.0
304 3 2 4 42.68 85.36 0.379 2.98 4 35.2 3.3
305 4 1 4 42.816 85.632 0.38 2.97 4 2.2 0.0
306 0 6 2 43.026 86.051 0.381 2.95 4 33.2 2.9
307 8 4 0 43.115 86.231 0.382 2.95 4 1.0 0.0
308 0 3 4 43.15 86.3 0.382 2.94 4 2.9 0.0
309 5 5 -2 43.222 86.445 0.383 2.94 4 19.1 1.0
310 0 5 3 43.226 86.451 0.383 2.94 4 59.1 9.2
311 1 6 -2 43.287 86.573 0.383 2.93 4 18.0 0.9
312 4 6 -1 43.304 86.609 0.383 2.93 4 43.1 4.8
313 1 6 2 43.306 86.612 0.383 2.93 4 12.3 0.4
314 5 5 2 43.321 86.641 0.384 2.93 4 21.5 1.2
315 4 6 1 43.344 86.687 0.384 2.93 4 42.0 4.6
316 10 0 0 43.374 86.749 0.384 2.93 2 55.6 4.0
317 6 3 -3 43.396 86.793 0.384 2.92 4 68.8 12.3
318 1 3 -4 43.401 86.802 0.384 2.92 4 82.0 17.5
319 1 3 4 43.44 86.88 0.384 2.92 4 76.3 15.2
320 1 5 -3 43.482 86.963 0.385 2.92 4 3.4 0.0
321 1 5 3 43.511 87.022 0.385 2.92 4 3.7 0.0
322 9 3 0 43.567 87.134 0.385 2.91 4 27.4 1.9
323 6 3 3 43.573 87.146 0.385 2.91 4 74.3 14.3
324 7 2 -3 43.936 87.872 0.388 2.89 4 10.8 0.3
325 10 1 0 43.967 87.934 0.388 2.89 4 75.5 14.7
326 2 6 -2 44.088 88.177 0.389 2.88 4 18.9 0.9
327 9 1 -2 44.112 88.225 0.389 2.88 4 51.0 6.7
328 2 6 2 44.128 88.255 0.389 2.88 4 18.1 0.8
329 7 2 3 44.142 88.284 0.389 2.88 4 6.3 0.1
330 2 3 -4 44.193 88.385 0.39 2.87 4 123.2 38.9
331 8 3 -2 44.263 88.527 0.39 2.87 4 81.4 16.9
332 2 3 4 44.271 88.542 0.39 2.87 4 132.0 44.6
333 2 5 -3 44.278 88.556 0.39 2.87 4 97.9 24.5
334 9 1 2 44.289 88.578 0.39 2.87 4 48.8 6.1
335 2 5 3 44.337 88.674 0.391 2.86 4 97.3 24.2
336 7 4 -2 44.363 88.725 0.391 2.86 4 53.5 7.3
337 7 5 0 44.39 88.78 0.391 2.86 4 32.4 2.7
338 5 6 0 44.415 88.83 0.391 2.86 4 42.5 4.6
339 8 4 -1 44.42 88.839 0.391 2.86 4 28.7 2.1
340 8 3 2 44.42 88.84 0.391 2.86 4 81.3 16.8
341 4 2 -4 44.437 88.874 0.391 2.86 4 65.6 10.9
342 8 4 1 44.498 88.996 0.392 2.85 4 35.4 3.2
343 7 4 2 44.5 89.0 0.392 2.85 4 56.0 8.0
344 5 4 -3 44.582 89.165 0.392 2.85 4 25.3 1.6
345 4 2 4 44.594 89.188 0.392 2.85 4 59.9 9.1
346 10 0 -1 44.668 89.337 0.393 2.85 2 72.5 6.7
347 5 4 3 44.729 89.459 0.393 2.84 4 18.5 0.9
348 10 0 1 44.766 89.533 0.394 2.84 2 46.5 2.7
349 9 3 -1 44.866 89.731 0.394 2.84 4 48.9 6.0
350 9 3 1 44.954 89.907 0.395 2.83 4 40.7 4.2
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 7.046 14.092 7.29198 750.2 100.0 100.0 5.6
2 2 0 0 7.895 15.789 6.51215 211.9 28.2 28.2 5.6
3 0 1 1 10.586 21.173 4.86864 46.3 6.2 6.1 5.6
4 1 1 -1 11.298 22.597 4.56551 114.5 15.3 15.2 5.6
5 1 2 0 12.39 24.779 4.1688 41.8 5.6 5.5 5.6
6 2 1 -1 13.239 26.478 3.90571 21.6 2.9 2.9 5.6
7 3 1 0 13.281 26.563 3.89346 197.9 26.4 26.2 5.6
8 1 2 -1 15.271 30.542 3.39598 58.6 7.8 7.7 5.6
9 4 0 0 15.944 31.889 3.25607 198.4 26.4 26.1 5.6
10 3 1 -1 15.997 31.993 3.24575 15.3 2.0 2.0 5.6
11 3 1 1 16.052 32.104 3.23484 24.5 3.3 3.2 5.6
12 3 2 0 16.824 33.647 3.09046 70.7 9.4 9.3 5.7
13 0 0 2 17.824 35.647 2.92223 54.1 7.2 7.1 5.7
14 1 3 0 18.213 36.426 2.86184 279.1 37.2 36.6 5.7
15 4 0 -1 18.295 36.591 2.84936 366.9 48.9 48.1 5.7
16 4 0 1 18.361 36.722 2.83952 364.4 48.6 47.7 5.7
17 3 2 -1 19.087 38.174 2.73529 94.4 12.6 12.3 5.7
18 3 2 1 19.135 38.269 2.72876 77.6 10.3 10.2 5.7
19 1 1 -2 19.238 38.476 2.71466 383.0 51.0 50.1 5.7
20 1 1 2 19.269 38.539 2.71039 363.2 48.4 47.5 5.7
21 2 3 0 19.537 39.074 2.67468 517.5 69.0 67.6 5.7
22 0 3 1 19.948 39.895 2.6218 10.3 1.4 1.3 5.7
23 4 2 0 19.983 39.965 2.61741 113.0 15.1 14.8 5.7
24 1 3 1 20.373 40.746 2.56933 58.2 7.8 7.6 5.7
25 2 1 -2 20.491 40.982 2.55514 91.0 12.1 11.9 5.7
26 2 1 2 20.551 41.102 2.54804 86.0 11.5 11.2 5.7
27 5 1 0 20.984 41.968 2.49774 66.3 8.8 8.6 5.7
28 0 2 2 21.558 43.115 2.43432 272.2 36.3 35.4 5.7
29 2 3 1 21.593 43.185 2.43056 129.9 17.3 16.9 5.7
30 1 2 2 21.964 43.929 2.39142 109.1 14.5 14.2 5.7
31 4 2 1 22.018 44.036 2.38589 109.1 14.5 14.2 5.7
32 3 1 -2 22.46 44.92 2.34127 113.0 15.1 14.7 5.7
33 3 1 2 22.543 45.087 2.33308 136.4 18.2 17.7 5.7
34 3 3 -1 23.467 46.935 2.24612 7.7 1.0 1.0 5.7
35 3 3 1 23.507 47.015 2.24249 7.8 1.0 1.0 5.7
36 0 4 0 23.988 47.976 2.20015 10.4 1.4 1.4 5.7
37 4 0 -2 24.233 48.466 2.17922 138.0 18.4 17.9 5.7
38 1 4 0 24.35 48.699 2.16941 312.6 41.7 40.4 5.7
39 3 2 -2 24.876 49.751 2.12638 43.6 5.8 5.6 5.7
40 3 2 2 24.952 49.905 2.12025 42.5 5.7 5.5 5.7
41 4 1 -2 25.014 50.029 2.11533 191.9 25.6 24.8 5.7
42 4 1 2 25.117 50.233 2.10729 177.4 23.6 22.9 5.8
43 2 4 0 25.412 50.824 2.0844 89.7 12.0 11.6 5.8
44 3 4 0 27.115 54.229 1.96252 171.5 22.9 22.0 5.8
45 4 2 -2 27.26 54.52 1.95285 56.7 7.6 7.3 5.8
46 4 2 2 27.356 54.712 1.94652 83.4 11.1 10.7 5.8
47 5 1 -2 28.046 56.093 1.90235 126.2 16.8 16.2 5.8
48 5 1 2 28.164 56.329 1.89503 115.9 15.4 14.8 5.8
49 6 2 -1 28.931 57.862 1.84899 23.2 3.1 3.0 5.8
50 5 3 1 28.979 57.958 1.84619 27.6 3.7 3.5 5.8
51 4 4 0 29.384 58.767 1.82299 17.8 2.4 2.3 5.8
52 7 1 0 29.43 58.86 1.82037 13.9 1.9 1.8 5.8
53 1 2 -3 30.434 60.867 1.76582 10.9 1.4 1.4 5.8
54 0 4 2 30.59 61.18 1.75767 10.9 1.5 1.4 5.8
55 6 0 -2 30.817 61.635 1.74595 22.5 3.0 2.9 5.8
56 1 4 -2 30.886 61.773 1.74244 85.3 11.4 10.8 5.8
57 3 1 3 30.941 61.881 1.73969 29.1 3.9 3.7 5.8
58 7 2 0 31.463 62.925 1.71371 132.6 17.7 16.8 5.9
59 2 5 0 31.764 63.527 1.69915 14.1 1.9 1.8 5.9
60 0 5 1 32.055 64.109 1.68535 8.9 1.2 1.1 5.9
61 6 3 -1 32.309 64.618 1.67351 84.7 11.3 10.7 5.9
62 6 3 1 32.374 64.748 1.67051 43.3 5.8 5.5 5.9
63 4 0 3 32.411 64.823 1.66878 31.6 4.2 4.0 5.9
64 2 5 -1 33.234 66.468 1.63206 95.4 12.7 12.0 5.9
65 3 4 -2 33.267 66.535 1.6306 49.5 6.6 6.2 5.9
66 3 4 2 33.331 66.663 1.62783 61.3 8.2 7.7 5.9
67 5 3 -2 33.443 66.886 1.62303 82.1 10.9 10.4 5.9
68 5 3 2 33.549 67.098 1.61848 76.0 10.1 9.6 5.9
69 1 3 -3 33.724 67.447 1.6111 13.4 1.8 1.7 5.9
70 1 3 3 33.755 67.511 1.60976 11.8 1.6 1.5 5.9
71 8 1 0 33.968 67.936 1.60087 11.5 1.5 1.5 5.9
72 2 3 -3 34.58 69.161 1.57597 29.6 3.9 3.7 5.9
73 2 3 3 34.643 69.286 1.57347 25.3 3.4 3.2 5.9
74 4 2 -3 34.852 69.703 1.56524 18.1 2.4 2.3 5.9
75 4 2 3 34.977 69.954 1.56034 24.5 3.3 3.1 5.9
76 6 4 0 35.37 70.74 1.54523 23.0 3.1 2.9 5.9
77 8 2 0 35.86 71.72 1.52688 133.2 17.8 16.6 5.9
78 6 3 -2 36.596 73.193 1.50033 130.0 17.3 16.2 6.0
79 4 5 -1 36.678 73.356 1.49745 8.3 1.1 1.0 6.0
80 6 3 2 36.719 73.438 1.49602 138.5 18.5 17.3 6.0
81 2 5 -2 37.492 74.985 1.46957 169.6 22.6 21.1 6.0
82 2 5 2 37.533 75.066 1.46821 175.5 23.4 21.8 6.0
83 0 6 0 37.576 75.153 1.46677 15.0 2.0 1.9 6.0
84 0 0 4 37.747 75.494 1.46111 193.4 25.8 24.0 6.0
85 1 6 0 37.856 75.711 1.45755 29.7 4.0 3.7 6.0
86 5 4 2 37.923 75.846 1.45535 14.2 1.9 1.8 6.0
87 1 1 -4 38.614 77.228 1.43327 8.0 1.1 1.0 6.0
88 9 1 0 38.784 77.568 1.42797 57.0 7.6 7.0 6.0
89 8 0 -2 38.89 77.781 1.42468 44.4 5.9 5.5 6.0
90 3 5 2 38.933 77.866 1.42337 12.4 1.6 1.5 6.0
91 7 4 0 39.02 78.04 1.4207 28.8 3.8 3.6 6.0
92 8 0 2 39.051 78.101 1.41976 36.5 4.9 4.5 6.0
93 3 6 0 40.067 80.134 1.3896 26.7 3.6 3.3 6.0
94 5 3 -3 40.42 80.84 1.37952 9.3 1.2 1.1 6.1
95 4 5 -2 40.786 81.572 1.36928 17.5 2.3 2.1 6.1
96 6 5 0 40.863 81.725 1.36716 84.4 11.3 10.3 6.1
97 3 6 1 41.439 82.877 1.35152 13.2 1.8 1.6 6.1
98 6 5 -1 42.185 84.37 1.33198 16.3 2.2 2.0 6.1
99 4 0 4 42.222 84.444 1.33103 21.0 2.8 2.6 6.1
100 0 5 3 43.226 86.451 1.30602 9.2 1.2 1.1 6.1
101 1 3 -4 43.401 86.802 1.30179 33.9 4.5 4.1 6.1
102 1 3 4 43.44 86.88 1.30085 15.2 2.0 1.8 6.1
103 6 3 3 43.573 87.146 1.29768 16.3 2.2 2.0 6.2
104 10 1 0 43.967 87.934 1.2884 14.7 2.0 1.8 6.2
105 9 1 -2 44.112 88.225 1.28502 7.6 1.0 0.9 6.2
106 2 3 -4 44.193 88.385 1.28316 38.9 5.2 4.7 6.2
107 2 5 -3 44.278 88.556 1.2812 92.1 12.3 11.1 6.2
108 2 5 3 44.337 88.674 1.27985 31.5 4.2 3.8 6.2
109 8 3 2 44.42 88.84 1.27796 37.2 5.0 4.5 6.2
110 7 4 2 44.5 89.0 1.27615 11.2 1.5 1.3 6.2
111 4 2 4 44.594 89.188 1.27402 10.8 1.4 1.3 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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