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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GIBBSITE
2, t-gibbsite, f-gibbsite
Al(OH)(3)
Monoclinic P 2(1)/n Z = 8
P2(1)/n
1 .12 .1906
Ref.Str.:
Balan E., Lazzeri M., Morin G. (2006)
* Amer. Mineral., 91, 115-119
Reserv:
hypothetical structure calculated with DFT. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.742 alpha = 90.0
b = 5.112 beta = 94.54
c = 9.801 gamma = 90.0
Unit cell volume (cub. angs.) = 436.62
Molar volume ( cub.cm/mol.) = 32.87
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.168 0.531 0.997 0.0 Al = 1.00
2 0.336 0.025 0.997 0.0 Al = 1.00
3 0.174 0.219 0.888 0.0 O = 1.00
4 0.669 0.655 0.897 0.0 O = 1.00
5 0.498 0.133 0.894 0.0 O = 1.00
6 0.98 0.632 0.892 0.0 O = 1.00
7 0.303 0.716 0.895 0.0 O = 1.00
8 0.822 0.146 0.898 0.0 O = 1.00
9 0.072 0.138 0.877 0.0 H = 1.00
10 0.574 0.551 0.898 0.0 H = 1.00
11 0.494 0.108 0.793 0.0 H = 1.00
12 0.951 0.817 0.887 0.0 H = 1.00
13 0.3 0.718 0.794 0.0 H = 1.00
14 0.807 0.162 0.797 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.168 0.531 0.997
2 2 0.336 0.025 0.997
3 3 0.174 0.219 0.888
4 4 0.669 0.655 0.897
5 5 0.498 0.133 0.894
6 6 0.98 0.632 0.892
7 7 0.303 0.716 0.895
8 8 0.822 0.146 0.898
9 9 0.072 0.138 0.877
10 10 0.574 0.551 0.898
11 11 0.494 0.108 0.793
12 12 0.951 0.817 0.887
13 13 0.3 0.718 0.794
14 14 0.807 0.162 0.797
15 1 0.832 0.469 0.003
16 2 0.664 0.975 0.003
17 3 0.826 0.781 0.112
18 4 0.331 0.345 0.103
19 5 0.502 0.867 0.106
20 6 0.02 0.368 0.108
21 7 0.697 0.284 0.105
22 8 0.178 0.854 0.102
23 9 0.928 0.862 0.123
24 10 0.426 0.449 0.102
25 11 0.506 0.892 0.207
26 12 0.049 0.183 0.113
27 13 0.7 0.282 0.206
28 14 0.193 0.838 0.203
29 1 0.668 0.969 0.497
30 2 0.836 0.475 0.497
31 3 0.674 0.281 0.388
32 4 0.169 0.845 0.397
33 5 0.998 0.367 0.394
34 6 0.48 0.868 0.392
35 7 0.803 0.784 0.395
36 8 0.322 0.354 0.398
37 9 0.572 0.362 0.377
38 10 0.074 0.949 0.398
39 11 0.994 0.392 0.293
40 12 0.451 0.683 0.387
41 13 0.8 0.782 0.294
42 14 0.307 0.338 0.297
43 1 0.332 0.031 0.503
44 2 0.164 0.525 0.503
45 3 0.326 0.719 0.612
46 4 0.831 0.155 0.603
47 5 0.002 0.633 0.606
48 6 0.52 0.132 0.608
49 7 0.197 0.216 0.605
50 8 0.678 0.646 0.602
51 9 0.428 0.638 0.623
52 10 0.926 0.051 0.602
53 11 0.006 0.608 0.707
54 12 0.549 0.317 0.613
55 13 0.2 0.218 0.706
56 14 0.693 0.662 0.703
X-ray density (g/cm cub.) = 2.37
MU (1/cm) = 56.71 Mass attenuation coefficient (cm**2/g) = 23.904
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.316 6
1.9227 3
1.9388 6
1.8637 7
1.9441 4
1.9428 6
1.9439 8
2 Al 2.316 6
1.9725 3
1.8857 5
1.8794 7
1.9402 4
1.9116 5
1.989 8
3 O 3.264 9
2.8623 5
2.7103 6
2.7783 7
2.8064 7
3.109 8
2.5062 4
2.7389 6
2.8054 8
2.7968 7
4 O 3.264 10
2.8635 5
3.0577 5
2.7256 6
3.2132 7
2.8438 8
2.9253 8
2.5062 3
2.824 5
2.781 7
2.8989 8
5 O 3.264 9
2.8623 3
3.0577 4
2.8635 4
2.73 7
2.8304 8
2.824 4
2.4811 5
2.7073 7
2.8248 6
6 O 3.264 9
2.7103 3
2.7256 4
2.854 7
2.9712 8
2.8454 8
2.7389 3
2.5116 6
2.8207 8
2.8248 5
7 O 3.264 9
2.8064 3
2.7783 3
3.2132 4
2.73 5
2.854 6
2.781 4
2.7073 5
2.4817 8
2.7968 3
8 O 3.264 10
3.109 3
2.9253 4
2.8438 4
2.8304 5
2.8454 6
2.9712 6
2.8054 3
2.8207 6
2.4817 7
2.8989 4
9 H 1.632 1
0.9813 3
10 H 1.632 1
0.9868 4
11 H 1.632 1
0.996 5
12 H 1.632 1
0.9793 6
13 H 1.632 1
0.9882 7
14 H 1.632 1
0.9916 8
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 -1 6.528 13.056 0.074 151.77 2 0.1 0.0
2 1 0 1 7.066 14.132 0.08 129.22 2 3.4 1.5
3 0 0 2 9.072 18.144 0.102 77.51 2 125.1 1273.6
4 0 1 1 9.791 19.583 0.11 66.24 4 1.9 0.5
5 1 1 0 10.061 20.122 0.113 62.62 4 58.1 443.5
6 2 0 0 10.182 20.364 0.115 61.08 2 54.1 187.7
7 1 1 -1 10.88 21.761 0.123 53.23 4 0.1 0.0
8 1 1 1 11.216 22.433 0.126 49.96 4 1.3 0.2
9 0 1 2 12.597 25.195 0.142 39.18 4 0.9 0.1
10 2 0 -2 13.143 26.286 0.148 35.83 2 43.7 71.7
11 1 1 -2 13.332 26.664 0.15 34.76 4 42.6 132.2
12 2 1 0 13.432 26.863 0.151 34.22 4 3.8 1.0
13 1 1 2 13.885 27.77 0.156 31.89 4 40.2 108.0
14 2 1 -1 13.931 27.863 0.156 31.67 4 12.6 10.5
15 1 0 -3 14.232 28.465 0.16 30.26 2 3.5 0.4
16 2 0 2 14.242 28.484 0.16 30.21 2 41.0 53.3
17 2 1 1 14.463 28.926 0.162 29.24 4 8.1 4.0
18 1 0 3 15.009 30.017 0.168 27.01 2 4.5 0.6
19 3 0 -1 15.7 31.399 0.176 24.52 2 9.7 2.4
20 2 1 -2 15.829 31.659 0.177 24.09 4 9.5 4.5
21 0 1 3 16.286 32.573 0.182 22.65 4 2.5 0.3
22 3 0 1 16.413 32.826 0.183 22.28 2 15.3 5.5
23 1 1 -3 16.76 33.519 0.187 21.29 4 1.6 0.1
24 2 1 2 16.768 33.536 0.187 21.27 4 16.4 12.0
25 1 1 3 17.434 34.869 0.194 19.54 4 3.5 0.5
26 0 2 0 17.539 35.079 0.196 19.28 2 7.2 1.0
27 3 1 0 17.758 35.515 0.198 18.77 4 7.6 2.3
28 3 1 -1 18.042 36.085 0.201 18.12 4 53.5 108.7
29 0 2 1 18.15 36.3 0.202 17.89 4 71.5 191.8
30 1 2 0 18.304 36.608 0.204 17.56 4 1.7 0.1
31 0 0 4 18.382 36.765 0.205 17.4 2 47.9 41.8
32 3 1 1 18.677 37.353 0.208 16.8 4 89.4 281.6
33 2 1 -3 18.746 37.491 0.209 16.66 4 16.3 9.2
34 1 2 -1 18.79 37.579 0.209 16.58 4 11.6 4.7
35 1 2 1 18.996 37.992 0.211 16.18 4 20.2 13.9
36 3 1 -2 19.485 38.97 0.217 15.3 4 46.7 70.0
37 0 2 2 19.884 39.768 0.221 14.62 4 57.7 102.0
38 3 0 -3 19.942 39.884 0.221 14.53 2 19.9 6.0
39 2 1 3 19.959 39.918 0.222 14.5 4 14.2 6.1
40 1 2 -2 20.381 40.762 0.226 13.84 4 13.7 5.5
41 2 0 -4 20.433 40.865 0.227 13.76 2 30.6 13.5
42 2 2 0 20.45 40.899 0.227 13.74 4 1.3 0.0
43 0 1 4 20.457 40.914 0.227 13.73 4 4.4 0.5
44 3 1 2 20.662 41.323 0.229 13.43 4 71.0 141.9
45 4 0 0 20.705 41.41 0.23 13.36 2 11.7 1.9
46 1 1 -4 20.753 41.506 0.23 13.29 4 27.3 20.8
47 1 2 2 20.765 41.531 0.23 13.28 4 16.0 7.2
48 2 2 -1 20.798 41.596 0.23 13.23 4 5.6 0.9
49 2 2 1 21.176 42.352 0.234 12.71 4 4.2 0.5
50 1 1 4 21.505 43.01 0.238 12.28 4 25.8 17.1
51 3 0 3 21.656 43.312 0.24 12.08 2 11.3 1.6
52 3 1 -3 21.893 43.785 0.242 11.79 4 93.6 216.6
53 2 0 4 21.934 43.867 0.242 11.74 2 29.7 10.9
54 4 0 -2 22.059 44.117 0.244 11.59 2 28.4 9.8
55 2 2 -2 22.18 44.36 0.245 11.45 4 24.6 14.5
56 2 1 -4 22.348 44.697 0.247 11.26 4 16.2 6.2
57 0 2 3 22.525 45.051 0.249 11.06 4 83.3 160.9
58 4 1 0 22.602 45.204 0.249 10.97 4 11.5 3.1
59 4 1 -1 22.747 45.495 0.251 10.82 4 13.5 4.1
60 1 2 -3 22.888 45.775 0.252 10.67 4 16.8 6.3
61 2 2 2 22.894 45.788 0.253 10.66 4 30.8 21.2
62 1 0 -5 23.397 46.794 0.258 10.15 2 3.7 0.1
63 1 2 3 23.412 46.824 0.258 10.13 4 13.5 3.9
64 4 1 1 23.448 46.896 0.258 10.1 4 11.0 2.5
65 4 0 2 23.476 46.952 0.259 10.07 2 38.0 15.2
66 3 1 3 23.491 46.983 0.259 10.06 4 71.5 107.8
67 3 2 0 23.667 47.333 0.261 9.89 4 4.5 0.4
68 2 1 4 23.752 47.504 0.261 9.81 4 19.8 8.1
69 4 1 -2 23.87 47.739 0.263 9.7 4 7.0 1.0
70 3 2 -1 23.892 47.785 0.263 9.68 4 6.6 0.9
71 1 0 5 24.252 48.505 0.267 9.35 2 4.1 0.2
72 3 2 1 24.4 48.801 0.268 9.23 4 7.1 1.0
73 2 2 -3 24.456 48.912 0.269 9.18 4 6.7 0.9
74 0 1 5 24.962 49.924 0.274 8.76 4 1.6 0.0
75 3 1 -4 25.047 50.093 0.275 8.69 4 104.4 198.9
76 3 2 -2 25.058 50.115 0.275 8.68 4 5.1 0.5
77 1 1 -5 25.133 50.267 0.276 8.63 4 4.8 0.4
78 4 1 2 25.208 50.416 0.276 8.57 4 17.5 5.5
79 2 2 3 25.448 50.895 0.279 8.38 4 2.3 0.1
80 0 2 4 25.862 51.723 0.283 8.08 4 103.0 179.9
81 4 1 -3 25.872 51.744 0.283 8.07 4 22.2 8.3
82 1 1 5 25.946 51.892 0.284 8.02 4 4.5 0.3
83 3 2 2 26.032 52.065 0.285 7.96 4 2.2 0.1
84 1 2 -4 26.109 52.218 0.286 7.91 4 33.0 18.0
85 5 0 -1 26.279 52.558 0.287 7.79 2 0.1 0.0
86 2 1 -5 26.444 52.888 0.289 7.68 4 8.2 1.1
87 1 2 4 26.743 53.487 0.292 7.49 4 33.9 18.1
88 3 1 4 26.972 53.943 0.294 7.34 4 108.2 180.3
89 4 0 -4 27.049 54.099 0.295 7.3 2 47.2 17.0
90 5 0 1 27.067 54.134 0.295 7.29 2 1.8 0.0
91 3 2 -3 27.073 54.147 0.295 7.28 4 8.3 1.0
92 3 0 -5 27.215 54.431 0.297 7.2 2 2.7 0.1
93 0 3 1 27.314 54.628 0.298 7.14 4 0.3 0.0
94 1 3 0 27.426 54.852 0.299 7.07 4 25.4 9.6
95 2 2 -4 27.464 54.928 0.299 7.05 4 49.1 35.6
96 4 2 0 27.682 55.364 0.302 6.92 4 29.5 12.7
97 4 1 3 27.756 55.513 0.302 6.88 4 13.7 2.7
98 1 3 -1 27.783 55.565 0.303 6.87 4 19.3 5.4
99 4 2 -1 27.808 55.615 0.303 6.85 4 8.6 1.1
100 5 1 0 27.835 55.67 0.303 6.84 4 33.4 16.0
101 5 1 -1 27.884 55.767 0.304 6.81 4 13.2 2.5
102 1 3 1 27.936 55.871 0.304 6.78 4 14.1 2.8
103 2 1 5 27.998 55.997 0.305 6.75 4 4.3 0.3
104 0 0 6 28.232 56.463 0.307 6.62 2 0.8 0.0
105 4 2 1 28.416 56.832 0.309 6.52 4 17.3 4.1
106 3 2 3 28.454 56.907 0.309 6.5 4 7.2 0.7
107 0 3 2 28.604 57.208 0.311 6.43 4 2.5 0.1
108 4 1 -4 28.625 57.249 0.311 6.42 4 8.7 1.0
109 5 1 1 28.642 57.283 0.311 6.41 4 15.6 3.3
110 2 2 4 28.682 57.363 0.312 6.39 4 49.2 32.5
111 5 1 -2 28.784 57.569 0.313 6.34 4 34.6 16.0
112 4 2 -2 28.785 57.569 0.313 6.34 4 32.9 14.4
113 3 1 -5 28.785 57.57 0.313 6.34 4 2.2 0.1
114 5 0 -3 28.978 57.956 0.314 6.24 2 6.7 0.3
115 1 3 -2 28.985 57.969 0.315 6.24 4 27.3 9.7
116 2 3 0 29.037 58.075 0.315 6.21 4 53.0 36.6
117 1 3 2 29.282 58.564 0.317 6.1 4 26.9 9.2
118 2 3 -1 29.307 58.614 0.318 6.08 4 6.8 0.6
119 2 0 -6 29.453 58.906 0.319 6.02 2 20.9 2.8
120 4 0 4 29.475 58.95 0.319 6.01 2 48.5 14.8
121 3 0 5 29.485 58.97 0.319 6.0 2 3.3 0.1
122 2 3 1 29.602 59.205 0.321 5.95 4 0.9 0.0
123 0 2 5 29.749 59.497 0.322 5.88 4 10.1 1.3
124 0 1 6 29.766 59.532 0.322 5.88 4 0.4 0.0
125 3 2 -4 29.824 59.648 0.323 5.85 4 4.7 0.3
126 1 1 -6 29.845 59.69 0.323 5.84 4 24.3 7.3
127 1 2 -5 29.901 59.802 0.324 5.82 4 9.8 1.2
128 4 2 2 29.968 59.935 0.324 5.79 4 27.4 9.1
129 5 1 2 30.259 60.517 0.327 5.66 4 24.8 7.3
130 2 3 -2 30.398 60.796 0.328 5.61 4 35.4 14.8
131 5 1 -3 30.488 60.977 0.329 5.57 4 19.6 4.5
132 4 2 -3 30.561 61.122 0.33 5.54 4 12.7 1.9
133 1 2 5 30.627 61.254 0.331 5.51 4 11.2 1.5
134 0 3 3 30.676 61.352 0.331 5.49 4 3.8 0.2
135 1 1 6 30.716 61.432 0.332 5.48 4 28.3 9.2
136 2 1 -6 30.949 61.898 0.334 5.39 4 6.9 0.5
137 1 3 -3 30.969 61.938 0.334 5.38 4 21.6 5.3
138 4 1 4 30.971 61.941 0.334 5.38 4 11.0 1.4
139 2 3 2 30.974 61.949 0.334 5.38 4 28.2 9.0
140 3 1 5 30.98 61.96 0.334 5.37 4 26.8 8.1
141 2 2 -5 31.076 62.151 0.335 5.34 4 2.2 0.1
142 5 0 3 31.165 62.33 0.336 5.3 2 3.2 0.1
143 2 0 6 31.194 62.387 0.336 5.29 2 28.8 4.6
144 1 3 3 31.397 62.794 0.338 5.22 4 16.9 3.1
145 3 2 4 31.553 63.105 0.34 5.16 4 3.9 0.2
146 3 3 0 31.606 63.212 0.34 5.14 4 119.1 153.1
147 3 3 -1 31.792 63.585 0.342 5.08 4 0.5 0.0
148 4 1 -5 32.014 64.028 0.344 5.0 4 7.1 0.5
149 6 0 0 32.028 64.057 0.344 5.0 2 132.4 91.9
150 3 3 1 32.214 64.429 0.346 4.93 4 3.0 0.1
151 2 3 -3 32.261 64.522 0.346 4.92 4 3.7 0.1
152 4 2 3 32.266 64.533 0.347 4.92 4 14.3 2.1
153 5 2 0 32.338 64.677 0.347 4.89 4 8.9 0.8
154 5 2 -1 32.383 64.765 0.348 4.88 4 4.7 0.2
155 2 2 5 32.487 64.975 0.349 4.84 4 6.2 0.4
156 5 1 3 32.615 65.23 0.35 4.8 4 14.2 2.0
157 2 1 6 32.643 65.286 0.35 4.8 4 8.6 0.7
158 6 0 -2 32.765 65.529 0.351 4.76 2 99.3 49.2
159 3 3 -2 32.766 65.531 0.351 4.76 4 75.3 56.7
160 5 1 -4 32.923 65.847 0.353 4.71 4 27.3 7.4
161 3 1 -6 33.018 66.037 0.354 4.68 4 89.8 79.1
162 4 2 -4 33.062 66.124 0.354 4.67 4 30.8 9.3
163 5 2 1 33.078 66.155 0.354 4.66 4 9.2 0.8
164 2 3 3 33.095 66.191 0.354 4.66 4 6.1 0.4
165 5 2 -2 33.209 66.418 0.356 4.62 4 17.0 2.8
166 3 2 -5 33.209 66.419 0.356 4.62 4 2.3 0.1
167 6 1 -1 33.433 66.866 0.358 4.56 4 0.9 0.0
168 0 3 4 33.448 66.895 0.358 4.55 4 1.2 0.0
169 6 1 0 33.458 66.917 0.358 4.55 4 17.9 3.1
170 1 0 -7 33.501 67.003 0.358 4.54 2 3.5 0.1
171 3 3 2 33.594 67.187 0.359 4.51 4 55.1 28.7
172 1 3 -4 33.659 67.318 0.36 4.49 4 28.5 7.7
173 0 2 6 34.116 68.233 0.364 4.37 4 76.9 54.2
174 6 1 -2 34.178 68.357 0.365 4.35 4 12.3 1.4
175 1 2 -6 34.19 68.38 0.365 4.35 4 28.2 7.2
176 1 3 4 34.205 68.41 0.365 4.34 4 28.1 7.2
177 6 1 1 34.253 68.506 0.365 4.33 4 5.9 0.3
178 6 0 2 34.411 68.821 0.367 4.29 2 49.3 10.9
179 1 0 7 34.456 68.912 0.367 4.28 2 11.4 0.6
180 3 3 -3 34.491 68.982 0.368 4.27 4 0.8 0.0
181 5 2 2 34.575 69.149 0.368 4.25 4 13.1 1.5
182 4 0 -6 34.59 69.181 0.369 4.25 2 46.5 9.6
183 5 0 -5 34.642 69.284 0.369 4.23 2 7.4 0.2
184 4 1 5 34.766 69.533 0.37 4.2 4 0.4 0.0
185 5 2 -3 34.789 69.578 0.37 4.2 4 0.9 0.0
186 2 3 -4 34.831 69.662 0.371 4.19 4 9.9 0.9
187 0 1 7 34.895 69.79 0.371 4.17 4 0.5 0.0
188 1 1 -7 34.901 69.801 0.371 4.17 4 3.7 0.1
189 1 2 6 35.001 70.003 0.372 4.14 4 30.5 8.1
190 4 3 0 35.022 70.043 0.373 4.14 4 57.0 28.2
191 4 3 -1 35.132 70.263 0.374 4.11 4 4.3 0.2
192 2 2 -6 35.219 70.439 0.374 4.09 4 42.5 15.5
193 4 2 4 35.24 70.479 0.375 4.09 4 29.2 7.3
194 3 2 5 35.249 70.497 0.375 4.09 4 0.9 0.0
195 3 1 6 35.465 70.93 0.377 4.04 4 76.3 49.4
196 5 1 4 35.641 71.281 0.378 4.0 4 23.5 4.7
197 4 3 1 35.667 71.334 0.378 3.99 4 10.6 0.9
198 6 1 -3 35.671 71.343 0.379 3.99 4 5.7 0.3
199 3 3 3 35.7 71.401 0.379 3.98 4 2.0 0.0
200 6 1 2 35.793 71.587 0.38 3.96 4 5.0 0.2
201 1 1 7 35.838 71.676 0.38 3.95 4 5.3 0.2
202 2 1 -7 35.854 71.709 0.38 3.95 4 0.1 0.0
203 2 3 4 35.902 71.804 0.381 3.94 4 4.9 0.2
204 4 1 -6 35.97 71.94 0.381 3.93 4 9.8 0.8
205 4 3 -2 35.993 71.987 0.381 3.92 4 38.4 12.1
206 5 1 -5 36.021 72.041 0.382 3.91 4 0.7 0.0
207 4 2 -5 36.22 72.44 0.384 3.87 4 3.2 0.1
208 3 0 -7 36.374 72.748 0.385 3.84 2 11.7 0.5
209 6 0 -4 36.525 73.05 0.386 3.81 2 11.6 0.5
210 5 2 3 36.788 73.576 0.389 3.76 4 2.2 0.0
211 2 2 6 36.814 73.629 0.389 3.76 4 33.3 8.7
212 0 3 5 36.854 73.708 0.389 3.75 4 1.3 0.0
213 3 3 -4 36.922 73.844 0.39 3.73 4 3.6 0.1
214 1 3 -5 36.991 73.982 0.391 3.72 4 1.2 0.0
215 4 3 2 37.051 74.102 0.391 3.71 4 23.3 4.2
216 0 4 0 37.065 74.13 0.391 3.71 2 14.4 0.8
217 5 2 -4 37.08 74.16 0.391 3.7 4 23.4 4.2
218 3 2 -6 37.17 74.34 0.392 3.69 4 2.4 0.0
219 0 4 1 37.435 74.869 0.395 3.64 4 22.5 3.9
220 1 4 0 37.529 75.059 0.395 3.62 4 27.5 5.7
221 6 2 -1 37.564 75.129 0.396 3.62 4 20.5 3.2
222 4 3 -3 37.586 75.173 0.396 3.61 4 6.7 0.3
223 6 2 0 37.588 75.176 0.396 3.61 4 26.8 5.5
224 1 3 5 37.647 75.293 0.396 3.6 4 5.6 0.2
225 2 1 7 37.7 75.4 0.397 3.59 4 0.4 0.0
226 3 1 -7 37.727 75.454 0.397 3.59 4 58.5 25.8
227 4 0 6 37.776 75.551 0.398 3.58 2 29.7 3.3
228 1 4 -1 37.832 75.664 0.398 3.57 4 23.8 4.3
229 6 1 -4 37.876 75.752 0.399 3.56 4 12.3 1.1
230 5 0 5 37.956 75.912 0.399 3.55 2 5.3 0.1
231 1 4 1 37.963 75.925 0.399 3.55 4 20.7 3.2
232 6 1 3 38.043 76.085 0.4 3.54 4 2.1 0.0
233 2 3 -5 38.054 76.108 0.4 3.54 4 5.1 0.2
234 7 0 -1 38.135 76.269 0.401 3.52 2 2.8 0.0
235 6 2 -2 38.275 76.55 0.402 3.5 4 37.1 10.1
236 6 2 1 38.346 76.693 0.403 3.49 4 42.2 13.0
237 3 3 4 38.489 76.979 0.404 3.47 4 2.0 0.0
238 0 4 2 38.536 77.072 0.404 3.46 4 35.3 9.1
239 4 2 5 38.838 77.676 0.407 3.41 4 5.7 0.2
240 1 4 -2 38.865 77.73 0.407 3.41 4 31.2 7.0
241 2 4 0 38.911 77.822 0.408 3.4 4 45.0 14.4
242 0 2 7 38.961 77.923 0.408 3.4 4 52.7 19.8
243 1 2 -7 38.967 77.933 0.408 3.39 4 21.7 3.3
244 7 0 1 39.042 78.084 0.409 3.38 2 8.6 0.3
245 0 0 8 39.103 78.206 0.409 3.37 2 95.4 32.2
246 4 1 6 39.112 78.223 0.409 3.37 4 1.3 0.0
247 3 0 7 39.117 78.235 0.41 3.37 2 8.7 0.3
248 1 4 2 39.124 78.247 0.41 3.37 4 30.3 6.5
249 4 3 3 39.145 78.291 0.41 3.37 4 12.7 1.1
250 2 4 -1 39.146 78.292 0.41 3.37 4 11.1 0.9
251 5 3 0 39.212 78.423 0.41 3.36 4 32.8 7.6
252 5 3 -1 39.253 78.505 0.411 3.35 4 6.0 0.3
253 5 1 5 39.29 78.579 0.411 3.35 4 5.6 0.2
254 2 3 5 39.349 78.699 0.412 3.34 4 1.0 0.0
255 2 4 1 39.404 78.808 0.412 3.33 4 10.3 0.7
256 7 1 -1 39.467 78.933 0.413 3.32 4 4.9 0.2
257 3 2 6 39.509 79.019 0.413 3.32 4 2.7 0.1
258 7 1 0 39.555 79.109 0.413 3.31 4 41.7 12.1
259 6 0 4 39.651 79.302 0.414 3.3 2 4.5 0.1
260 5 2 4 39.678 79.357 0.414 3.3 4 20.9 3.0
261 6 2 -3 39.708 79.416 0.415 3.29 4 51.2 18.1
262 5 1 -6 39.739 79.478 0.415 3.29 4 23.1 3.7
263 6 2 2 39.826 79.651 0.416 3.28 4 55.0 20.8
264 1 2 7 39.869 79.737 0.416 3.27 4 16.3 1.8
265 4 3 -4 39.882 79.764 0.416 3.27 4 1.1 0.0
266 2 2 -7 39.885 79.769 0.416 3.27 4 2.1 0.0
267 5 3 1 39.896 79.793 0.416 3.27 4 27.5 5.2
268 2 0 -8 39.897 79.793 0.416 3.27 2 29.4 3.0
269 4 2 -6 39.996 79.992 0.417 3.26 4 22.4 3.4
270 5 3 -2 40.018 80.037 0.417 3.25 4 25.5 4.4
271 3 3 -5 40.019 80.038 0.417 3.25 4 1.4 0.0
272 5 2 -5 40.045 80.09 0.418 3.25 4 5.3 0.2
273 7 1 -2 40.103 80.206 0.418 3.24 4 35.5 8.6
274 2 4 -2 40.105 80.209 0.418 3.24 4 29.4 5.9
275 7 0 -3 40.141 80.282 0.418 3.24 2 3.9 0.1
276 0 4 3 40.351 80.702 0.42 3.21 4 28.3 5.4
277 7 1 1 40.366 80.731 0.42 3.21 4 17.8 2.1
278 1 1 -8 40.367 80.734 0.42 3.21 4 31.9 6.9
279 0 1 8 40.426 80.852 0.421 3.2 4 2.3 0.0
280 3 1 7 40.44 80.881 0.421 3.2 4 57.0 21.8
281 4 1 -7 40.477 80.954 0.421 3.2 4 0.9 0.0
282 1 4 -3 40.612 81.225 0.423 3.18 4 32.5 7.0
283 2 4 2 40.617 81.234 0.423 3.18 4 18.5 2.3
284 6 1 -5 40.76 81.519 0.424 3.16 4 1.1 0.0
285 0 3 6 40.866 81.733 0.425 3.15 4 1.8 0.0
286 1 3 -6 40.936 81.871 0.425 3.15 4 26.8 4.8
287 6 1 4 40.97 81.94 0.426 3.14 4 14.8 1.4
288 1 4 3 40.996 81.991 0.426 3.14 4 28.1 5.2
289 3 4 0 41.184 82.367 0.427 3.12 4 3.9 0.1
290 2 1 -8 41.214 82.427 0.428 3.12 4 5.2 0.2
291 5 3 2 41.297 82.595 0.428 3.11 4 23.5 3.6
292 3 4 -1 41.352 82.703 0.429 3.1 4 6.6 0.3
293 1 1 8 41.389 82.778 0.429 3.1 4 30.1 5.9
294 7 1 -3 41.456 82.912 0.43 3.09 4 20.5 2.7
295 5 3 -3 41.499 82.999 0.43 3.09 4 25.1 4.1
296 2 2 7 41.674 83.348 0.432 3.07 4 8.8 0.5
297 3 2 -7 41.7 83.4 0.432 3.07 4 10.0 0.6
298 1 3 6 41.7 83.401 0.432 3.07 4 21.3 2.9
299 3 4 1 41.734 83.467 0.432 3.06 4 0.1 0.0
300 2 4 -3 41.776 83.552 0.432 3.06 4 16.1 1.7
301 6 2 -4 41.845 83.691 0.433 3.05 4 65.9 27.8
302 7 1 2 41.891 83.781 0.433 3.05 4 23.9 3.6
303 2 3 -6 41.907 83.814 0.434 3.05 4 10.5 0.7
304 4 3 4 41.926 83.852 0.434 3.05 4 2.8 0.0
305 3 3 5 41.934 83.869 0.434 3.04 4 0.8 0.0
306 2 0 8 41.941 83.881 0.434 3.04 2 23.9 1.8
307 6 2 3 42.008 84.016 0.434 3.04 4 33.6 7.2
308 3 4 -2 42.236 84.472 0.436 3.02 4 0.2 0.0
309 2 4 3 42.538 85.076 0.439 2.99 4 8.4 0.4
310 5 0 -7 42.779 85.558 0.441 2.97 2 12.3 0.5
311 7 0 3 42.817 85.634 0.441 2.97 2 12.6 0.5
312 4 3 -5 42.859 85.719 0.442 2.96 4 5.8 0.2
313 0 4 4 42.862 85.725 0.442 2.96 4 60.3 22.6
314 3 1 -8 42.955 85.911 0.442 2.96 4 39.2 9.5
315 3 4 2 42.997 85.994 0.443 2.95 4 1.9 0.0
316 6 0 -6 43.011 86.021 0.443 2.95 2 3.8 0.0
317 4 2 6 43.054 86.108 0.443 2.95 4 29.2 5.3
318 1 4 -4 43.058 86.115 0.443 2.95 4 34.0 7.2
319 5 2 5 43.229 86.458 0.445 2.94 4 8.2 0.4
320 2 1 8 43.246 86.492 0.445 2.94 4 1.6 0.0
321 7 2 -1 43.403 86.806 0.446 2.92 4 3.8 0.1
322 5 3 3 43.404 86.807 0.446 2.92 4 16.1 1.6
323 2 3 6 43.429 86.858 0.446 2.92 4 13.6 1.1
324 7 2 0 43.489 86.979 0.447 2.92 4 4.4 0.1
325 7 1 -4 43.515 87.03 0.447 2.92 4 18.3 2.1
326 5 1 6 43.56 87.121 0.447 2.91 4 26.6 4.3
327 1 4 4 43.564 87.128 0.447 2.91 4 31.4 6.0
328 5 2 -6 43.671 87.341 0.448 2.91 4 20.9 2.7
329 5 3 -4 43.684 87.369 0.448 2.9 4 14.8 1.3
330 3 3 -6 43.771 87.543 0.449 2.9 4 7.2 0.3
331 3 4 -3 43.831 87.662 0.45 2.9 4 6.7 0.3
332 7 2 -2 44.029 88.059 0.451 2.88 4 6.0 0.2
333 4 1 7 44.035 88.071 0.451 2.88 4 7.8 0.4
334 5 1 -7 44.082 88.164 0.452 2.88 4 15.0 1.4
335 7 1 3 44.12 88.239 0.452 2.88 4 6.6 0.3
336 2 4 -4 44.149 88.298 0.452 2.88 4 1.3 0.0
337 6 3 -1 44.152 88.304 0.452 2.88 4 3.3 0.1
338 6 3 0 44.175 88.35 0.452 2.87 4 8.4 0.4
339 4 0 -8 44.284 88.568 0.453 2.87 2 18.5 1.0
340 7 2 1 44.288 88.577 0.453 2.87 4 14.1 1.2
341 1 2 -8 44.29 88.58 0.453 2.87 4 14.2 1.2
342 6 1 -6 44.313 88.626 0.453 2.87 4 13.1 1.0
343 4 4 0 44.328 88.657 0.454 2.86 4 35.3 7.5
344 0 2 8 44.348 88.696 0.454 2.86 4 30.6 5.6
345 3 2 7 44.362 88.724 0.454 2.86 4 2.0 0.0
346 4 2 -7 44.398 88.797 0.454 2.86 4 17.6 1.9
347 4 4 -1 44.432 88.863 0.454 2.86 4 2.1 0.0
348 6 1 5 44.568 89.135 0.456 2.85 4 3.7 0.1
349 6 2 -5 44.678 89.355 0.456 2.85 4 9.0 0.5
350 6 3 -2 44.841 89.682 0.458 2.84 4 3.0 0.1
351 6 2 4 44.886 89.771 0.458 2.83 4 70.8 29.8
352 6 3 1 44.91 89.821 0.458 2.83 4 5.6 0.2
353 4 4 1 44.937 89.875 0.458 2.83 4 3.3 0.1
354 3 4 3 44.969 89.938 0.459 2.83 4 0.5 0.0
355 7 0 -5 44.977 89.955 0.459 2.83 2 8.5 0.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 0 0 2 9.072 18.144 4.88512 1273.6 100.0 100.0 5.6
2 1 1 0 10.061 20.122 4.40935 443.5 34.8 34.8 5.6
3 2 0 0 10.182 20.364 4.35729 187.7 14.7 14.7 5.6
4 2 0 -2 13.143 26.286 3.38766 71.7 5.6 5.6 5.6
5 1 1 -2 13.332 26.664 3.34041 132.2 10.4 10.3 5.6
6 1 1 2 13.885 27.77 3.20988 108.0 8.5 8.4 5.6
7 2 0 2 14.242 28.484 3.13095 53.3 4.2 4.2 5.6
8 3 1 -1 18.042 36.085 2.48703 108.7 8.5 8.4 5.7
9 0 2 1 18.15 36.3 2.47278 191.8 15.1 14.8 5.7
10 0 0 4 18.382 36.765 2.44256 41.8 3.3 3.2 5.7
11 3 1 1 18.677 37.353 2.40542 281.6 22.1 21.8 5.7
12 1 2 1 18.996 37.992 2.36645 13.9 1.1 1.1 5.7
13 3 1 -2 19.485 38.97 2.30926 70.0 5.5 5.4 5.7
14 0 2 2 19.884 39.768 2.26473 102.0 8.0 7.9 5.7
15 2 0 -4 20.433 40.865 2.20643 14.1 1.1 1.1 5.7
16 3 1 2 20.662 41.323 2.18304 141.9 11.1 10.9 5.7
17 1 1 -4 20.753 41.506 2.17386 28.0 2.2 2.2 5.7
18 1 1 4 21.505 43.01 2.10126 17.1 1.3 1.3 5.7
19 3 1 -3 21.893 43.785 2.06582 216.6 17.0 16.6 5.7
20 2 2 -2 22.18 44.36 2.04038 14.5 1.1 1.1 5.7
21 0 2 3 22.525 45.051 2.01069 160.9 12.6 12.3 5.7
22 2 2 2 22.894 45.788 1.98 27.5 2.2 2.1 5.7
23 3 1 3 23.491 46.983 1.93242 125.6 9.9 9.6 5.7
24 3 1 -4 25.047 50.093 1.81946 199.4 15.7 15.2 5.7
25 0 2 4 25.862 51.723 1.76589 188.2 14.8 14.3 5.8
26 1 2 -4 26.109 52.218 1.75032 18.0 1.4 1.4 5.8
27 1 2 4 26.743 53.487 1.71176 18.1 1.4 1.4 5.8
28 3 1 4 26.972 53.943 1.69833 180.3 14.2 13.7 5.8
29 4 0 -4 27.049 54.099 1.69383 18.1 1.4 1.4 5.8
30 2 2 -4 27.464 54.928 1.67021 35.6 2.8 2.7 5.8
31 5 1 0 27.835 55.67 1.64967 17.0 1.3 1.3 5.8
32 2 2 4 28.682 57.363 1.60494 32.5 2.6 2.5 5.8
33 5 1 -2 28.784 57.569 1.59971 30.4 2.4 2.3 5.8
34 2 3 0 29.037 58.075 1.58696 36.6 2.9 2.8 5.8
35 4 0 4 29.475 58.95 1.56547 17.6 1.4 1.3 5.8
36 2 3 -2 30.398 60.796 1.52227 14.8 1.2 1.1 5.8
37 3 1 5 30.98 61.96 1.49644 23.7 1.9 1.8 5.8
38 3 3 0 31.606 63.212 1.46978 153.1 12.0 11.5 5.9
39 6 0 0 32.028 64.057 1.45243 91.9 7.2 6.9 5.9
40 3 3 -2 32.766 65.531 1.42327 105.9 8.3 7.9 5.9
41 3 1 -6 33.018 66.037 1.4136 79.1 6.2 5.9 5.9
42 3 3 2 33.594 67.187 1.39216 28.7 2.3 2.1 5.9
43 0 2 6 34.116 68.233 1.37335 54.2 4.3 4.0 5.9
44 1 3 4 34.205 68.41 1.37023 15.8 1.2 1.2 5.9
45 4 3 0 35.022 70.043 1.34221 36.3 2.8 2.7 5.9
46 2 2 -6 35.219 70.439 1.33564 22.8 1.8 1.7 5.9
47 3 1 6 35.465 70.93 1.32759 49.4 3.9 3.6 5.9
48 3 1 -7 37.727 75.454 1.25884 25.8 2.0 1.9 6.0
49 6 2 1 38.346 76.693 1.24156 13.0 1.0 1.0 6.0
50 2 4 0 38.911 77.822 1.22634 14.4 1.1 1.1 6.0
51 0 2 7 38.961 77.923 1.22501 23.1 1.8 1.7 6.0
52 0 0 8 39.103 78.206 1.22128 39.0 3.1 2.8 6.0
53 6 2 -3 39.708 79.416 1.20568 21.1 1.7 1.5 6.0
54 6 2 2 39.826 79.651 1.20271 20.8 1.6 1.5 6.0
55 7 1 -2 40.103 80.206 1.19578 14.5 1.1 1.0 6.0
56 1 1 -8 40.367 80.734 1.18929 14.4 1.1 1.0 6.1
57 3 1 7 40.44 80.881 1.1875 21.8 1.7 1.6 6.1
58 6 2 -4 41.845 83.691 1.15463 27.8 2.2 2.0 6.1
59 0 4 4 42.862 85.725 1.13237 22.6 1.8 1.6 6.1
60 4 4 0 44.328 88.657 1.10234 17.6 1.4 1.2 6.2
61 6 2 4 44.886 89.771 1.09152 30.0 2.4 2.1 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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