Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
BOBKINGITE
1
Cu''(5)Cl(2)OH)(8).2H(2)O
Monoclinic C 2/m Z = 2
C2/m
18 .7 .16
Ref.Str.:
Hawthorne F.C., Cooper M.A., Grice J.D., Roberts A.C., Hubbard N.
(2002) * Mineral. Mag., 66, 301-311
L: $Cu2+5 Cl2 O10 H12$
R: Locality - New Cliffe Hill Quarry, Stanton-under-Bardon,
Leicestershire, UK.
See U(ij) at the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.3113 alpha = 90.0
b = 6.7606 beta = 111.47
c = 8.8386 gamma = 90.0
Unit cell volume (cub. angs.) = 573.4
Molar volume ( cub.cm/mol.) = 172.69
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.5 0.0 0.0 Cu = 1.00
2 0.4671 0.5 0.3237 0.0 Cu = 1.00
3 0.25 0.25 0.0 0.0 Cu = 1.00
4 0.1835 0.5 0.2129 0.0 Cl = 1.00
5 0.4469 0.3104 0.1456 0.0 O = 1.00
6 0.2661 0.5 0.8968 0.0 O = 1.00
7 0.5 0.3127 0.5 0.0 O = 1.00
8 0.1931 0.5 0.5669 0.0 H(2)O = 1.00
9 0.512 0.199 0.17 0.0 H = 1.00
10 0.254 0.5 0.781 0.0 H = 1.00
11 0.437 0.199 0.47 0.0 H = 0.5 , H = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.0
2 2 0.4671 0.5 0.3237
3 3 0.25 0.25 0.0
4 4 0.1835 0.5 0.2129
5 5 0.4469 0.3104 0.1456
6 6 0.2661 0.5 0.8968
7 7 0.5 0.3127 0.5
8 8 0.1931 0.5 0.5669
9 9 0.512 0.199 0.17
10 10 0.254 0.5 0.781
11 11 0.437 0.199 0.47
12 2 0.5329 0.5 0.6763
13 3 0.75 0.75 0.0
14 4 0.8165 0.5 0.7871
15 5 0.5531 0.6896 0.8544
16 6 0.7339 0.5 0.1032
17 7 0.5 0.6873 0.5
18 8 0.8069 0.5 0.4331
19 9 0.488 0.801 0.83
20 10 0.746 0.5 0.219
21 11 0.563 0.801 0.53
22 3 0.25 0.75 0.0
23 5 0.4469 0.6896 0.1456
24 9 0.512 0.801 0.17
25 11 0.437 0.801 0.47
26 3 0.75 0.25 0.0
27 5 0.5531 0.3104 0.8544
28 9 0.488 0.199 0.83
29 11 0.563 0.199 0.53
30 1 0.0 0.0 0.0
31 2 0.9671 0.0 0.3237
32 4 0.6835 0.0 0.2129
33 5 0.9469 0.1896 0.1456
34 6 0.7661 0.0 0.8968
35 7 0.0 0.1873 0.5
36 8 0.6931 0.0 0.5669
37 9 0.012 0.301 0.17
38 10 0.754 0.0 0.781
39 11 0.937 0.301 0.47
40 2 0.0329 0.0 0.6763
41 4 0.3165 0.0 0.7871
42 5 0.0531 0.8104 0.8544
43 6 0.2339 0.0 0.1032
44 7 0.0 0.8127 0.5
45 8 0.3069 0.0 0.4331
46 9 0.988 0.699 0.83
47 10 0.246 0.0 0.219
48 11 0.063 0.699 0.53
49 5 0.9469 0.8104 0.1456
50 9 0.012 0.699 0.17
51 11 0.937 0.699 0.47
52 5 0.0531 0.1896 0.8544
53 9 0.988 0.301 0.83
54 11 0.063 0.301 0.53
X-ray density (g/cm cub.) = 3.25
MU (1/cm) = 151.779 Mass attenuation coefficient (cm**2/g) = 46.75
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.348 6
2.0285 5
2.2447 6
2.0285 5
2.2447 6
2.0285 5
2.0285 5
2 Cu 3.348 6
2.7225 4
1.9809 5
1.9391 7
1.9391 7
3.2763 8
1.9809 5
3 Cu 3.348 6
2.795 4
2.0081 5
1.9563 6
2.795 4
1.9563 6
2.0081 5
4 Cl 4.344 17
3.249 5
3.2051 6
3.5541 7
3.094 8
4.2497 4
3.5541 7
3.249 5
3.106 5
4.243 7
3.624 5
3.6063 6
3.6063 6
4.243 7
3.8757 8
3.8757 8
3.106 5
3.624 5
5 O 3.804 9
3.249 4
2.637 6
2.976 7
3.3694 6
2.5636 5
3.1443 5
3.106 4
3.624 4
2.9606 6
6 O 3.804 10
3.2051 4
2.637 5
2.7317 8
3.3694 5
2.637 5
3.3694 5
3.6063 4
3.6063 4
2.9606 5
2.9606 5
7 O 3.804 9
3.5541 4
2.976 5
3.652 8
3.5541 4
2.5325 7
3.652 8
2.976 5
2.8145 8
2.8145 8
8 H(2)O 3.972 15
3.094 4
2.7317 6
3.652 7
3.8698 5
3.652 7
3.7161 8
3.8698 5
2.8145 7
3.8757 4
3.8757 4
3.9535 5
2.8145 7
3.901 8
3.901 8
3.9535 5
9 H 2.172 2
0.979 5
2.1425 4
10 H 2.172 2
0.9847 6
1.7622 8
11 H ,H 2.172 2
0.9783 7
1.8428 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 0 0 1 5.373 10.747 0.061 225.08 2 130.6 2334.9
2 1 1 0 8.012 16.023 0.09 100.01 4 148.7 2689.6
3 1 1 -1 8.664 17.328 0.098 85.2 4 34.6 124.2
4 2 0 -1 8.825 17.651 0.1 82.03 2 130.7 851.9
5 2 0 0 9.238 18.477 0.104 74.67 2 30.8 43.1
6 1 1 1 10.578 21.155 0.119 56.45 4 59.7 244.8
7 0 0 2 10.795 21.59 0.122 54.11 2 73.5 177.7
8 2 0 -2 11.367 22.733 0.128 48.6 2 33.6 33.4
9 1 1 -2 12.038 24.077 0.135 43.1 4 6.4 2.1
10 2 0 1 12.323 24.646 0.139 41.04 2 78.3 153.1
11 0 2 0 13.172 26.344 0.148 35.66 2 97.1 204.4
12 0 2 1 14.263 28.525 0.16 30.12 4 86.2 272.0
13 3 1 -1 14.564 29.129 0.163 28.81 4 73.8 190.7
14 1 1 2 14.83 29.659 0.166 27.72 4 15.9 8.5
15 3 1 0 15.451 30.901 0.173 25.38 4 207.4 1328.2
16 2 0 -3 15.53 31.06 0.174 25.1 2 36.1 19.9
17 3 1 -2 15.68 31.359 0.175 24.59 4 1.8 0.1
18 2 2 -1 15.945 31.889 0.178 23.72 4 109.8 347.9
19 2 2 0 16.185 32.371 0.181 22.96 4 101.2 285.9
20 0 0 3 16.316 32.633 0.182 22.56 2 110.2 166.6
21 1 1 -3 16.624 33.248 0.186 21.67 4 209.4 1156.5
22 2 0 2 16.73 33.459 0.187 21.37 2 108.0 151.7
23 0 2 2 17.155 34.311 0.191 20.24 4 136.6 459.5
24 4 0 -1 17.443 34.887 0.195 19.51 2 30.2 10.8
25 2 2 -2 17.535 35.069 0.196 19.29 4 176.2 728.7
26 4 0 -2 17.869 35.739 0.199 18.51 2 96.4 104.7
27 3 1 1 18.074 36.148 0.201 18.06 4 61.0 81.7
28 2 2 1 18.192 36.385 0.203 17.8 4 76.6 127.1
29 3 1 -3 18.471 36.942 0.206 17.21 4 37.1 28.8
30 4 0 0 18.729 37.457 0.208 16.7 2 258.8 680.1
31 1 1 3 19.81 39.621 0.22 14.74 4 55.7 55.7
32 4 0 -3 19.912 39.825 0.221 14.58 2 200.6 357.0
33 2 0 -4 20.45 40.9 0.227 13.74 2 111.3 103.5
34 1 3 0 20.555 41.11 0.228 13.58 4 59.9 59.3
35 2 2 -3 20.584 41.169 0.228 13.54 4 270.7 1206.7
36 1 3 -1 20.838 41.677 0.231 13.17 4 18.3 5.4
37 0 2 3 21.207 42.414 0.235 12.67 4 45.5 31.9
38 4 0 1 21.462 42.925 0.238 12.33 2 236.9 420.8
39 2 2 2 21.539 43.078 0.238 12.23 4 16.4 4.0
40 1 3 1 21.77 43.539 0.241 11.94 4 32.5 15.4
41 2 0 3 21.783 43.567 0.241 11.93 2 52.5 20.0
42 1 1 -4 21.785 43.57 0.241 11.92 4 12.4 2.2
43 3 1 2 21.896 43.791 0.242 11.79 4 44.4 28.3
44 0 0 4 21.999 43.997 0.243 11.66 2 103.1 75.5
45 4 2 -1 22.12 44.239 0.244 11.52 4 129.0 233.1
46 3 1 -4 22.404 44.807 0.247 11.19 4 0.5 0.0
47 4 2 -2 22.471 44.941 0.248 11.12 4 46.1 28.8
48 1 3 -2 22.573 45.146 0.249 11.01 4 8.1 0.9
49 5 1 -2 23.116 46.231 0.255 10.43 4 125.1 198.6
50 4 2 0 23.187 46.373 0.256 10.36 4 10.6 1.4
51 5 1 -1 23.211 46.422 0.256 10.33 4 17.3 3.8
52 4 0 -4 23.215 46.429 0.256 10.33 2 77.3 37.6
53 3 3 -1 24.127 48.255 0.265 9.46 4 16.7 3.2
54 4 2 -3 24.191 48.382 0.266 9.41 4 96.1 105.8
55 1 3 2 24.301 48.603 0.267 9.31 4 18.5 3.9
56 5 1 -3 24.385 48.771 0.268 9.24 4 110.2 136.5
57 2 2 -4 24.653 49.307 0.271 9.01 4 59.1 38.3
58 5 1 0 24.659 49.318 0.271 9.01 4 47.1 24.4
59 3 3 0 24.716 49.432 0.271 8.96 4 132.5 191.4
60 3 3 -2 24.871 49.743 0.273 8.83 4 24.4 6.4
61 1 1 4 25.234 50.469 0.277 8.55 4 2.4 0.1
62 4 0 2 25.267 50.535 0.277 8.52 2 136.8 96.9
63 1 3 -3 25.526 51.053 0.28 8.33 4 245.2 609.2
64 4 2 1 25.534 51.068 0.28 8.32 4 23.4 5.5
65 2 2 3 25.816 51.631 0.283 8.11 4 286.1 808.1
66 2 0 -5 25.841 51.683 0.283 8.1 2 91.3 41.1
67 0 2 4 26.005 52.01 0.285 7.98 4 47.8 22.1
68 3 1 3 26.524 53.047 0.29 7.63 4 97.3 87.8
69 3 3 1 26.572 53.145 0.29 7.6 4 34.3 10.9
70 6 0 -2 26.638 53.276 0.291 7.56 2 0.5 0.0
71 3 3 -3 26.867 53.734 0.293 7.41 4 97.9 86.4
72 5 1 -4 26.875 53.749 0.293 7.4 4 56.9 29.1
73 4 2 -4 27.084 54.169 0.296 7.27 4 138.0 168.5
74 3 1 -5 27.111 54.223 0.296 7.26 4 74.2 48.6
75 0 4 0 27.113 54.226 0.296 7.26 2 288.3 366.9
76 6 0 -1 27.114 54.229 0.296 7.26 2 160.7 114.0
77 2 0 4 27.282 54.565 0.298 7.16 2 38.2 6.4
78 5 1 1 27.299 54.599 0.298 7.15 4 75.1 49.0
79 1 1 -5 27.356 54.712 0.298 7.11 4 32.2 9.0
80 6 0 -3 27.405 54.81 0.299 7.08 2 59.0 15.0
81 4 0 -5 27.436 54.871 0.299 7.06 2 122.4 64.4
82 0 4 1 27.728 55.455 0.302 6.9 4 96.6 78.3
83 1 3 3 27.883 55.766 0.304 6.81 4 108.5 97.5
84 0 0 5 27.92 55.839 0.304 6.79 2 73.0 22.0
85 2 4 -1 28.743 57.486 0.312 6.36 4 86.3 57.6
86 6 0 0 28.792 57.584 0.313 6.33 2 15.1 0.9
87 2 4 0 28.894 57.789 0.314 6.28 4 18.4 2.6
88 4 2 2 28.938 57.875 0.314 6.26 4 109.7 91.6
89 6 0 -4 29.349 58.698 0.318 6.06 2 56.7 11.8
90 1 3 -4 29.44 58.88 0.319 6.02 4 17.7 2.3
91 2 2 -5 29.462 58.925 0.319 6.01 4 76.1 42.4
92 0 4 2 29.52 59.04 0.32 5.99 4 52.0 19.7
93 3 3 2 29.529 59.058 0.32 5.98 4 92.8 62.7
94 2 4 -2 29.771 59.542 0.322 5.87 4 25.2 4.5
95 4 0 3 29.871 59.742 0.323 5.83 2 111.2 43.8
96 3 3 -4 29.941 59.883 0.324 5.8 4 21.3 3.2
97 6 2 -2 30.194 60.389 0.326 5.69 4 177.8 218.8
98 2 4 1 30.215 60.43 0.327 5.68 4 75.5 39.5
99 5 1 -5 30.379 60.759 0.328 5.61 4 21.4 3.1
100 5 3 -2 30.525 61.05 0.33 5.55 4 127.7 110.1
101 5 3 -1 30.604 61.207 0.33 5.52 4 36.2 8.8
102 6 2 -1 30.634 61.269 0.331 5.51 4 82.4 45.5
103 2 2 4 30.79 61.58 0.332 5.45 4 151.7 152.6
104 6 2 -3 30.904 61.807 0.333 5.4 4 132.7 115.9
105 5 1 2 30.929 61.858 0.334 5.39 4 24.6 4.0
106 4 2 -5 30.932 61.864 0.334 5.39 4 66.2 28.7
107 1 1 5 31.059 62.119 0.335 5.34 4 55.5 20.0
108 0 2 5 31.382 62.764 0.338 5.22 4 57.8 21.2
109 6 0 1 31.548 63.096 0.34 5.16 2 15.7 0.8
110 5 3 -3 31.584 63.168 0.34 5.15 4 128.1 102.9
111 2 0 -6 31.657 63.315 0.341 5.13 2 141.1 62.1
112 3 1 4 31.777 63.553 0.342 5.08 4 94.6 55.4
113 5 3 0 31.815 63.631 0.342 5.07 4 31.3 6.1
114 2 4 -3 31.909 63.819 0.343 5.04 4 32.9 6.6
115 6 2 0 32.196 64.392 0.346 4.94 4 166.3 166.3
116 1 3 4 32.304 64.609 0.347 4.9 4 15.7 1.5
117 6 0 -5 32.339 64.677 0.347 4.89 2 45.2 6.1
118 0 4 3 32.37 64.739 0.348 4.88 4 159.7 151.4
119 4 0 -6 32.377 64.754 0.348 4.88 2 178.7 94.8
120 7 1 -2 32.378 64.756 0.348 4.88 4 57.1 19.3
121 3 1 -6 32.434 64.867 0.348 4.86 4 140.9 117.4
122 2 4 2 32.618 65.237 0.35 4.8 4 117.4 80.5
123 7 1 -3 32.715 65.429 0.351 4.77 4 86.2 43.1
124 6 2 -4 32.719 65.437 0.351 4.77 4 38.3 8.5
125 4 4 -1 33.058 66.117 0.354 4.67 4 16.3 1.5
126 7 1 -1 33.146 66.293 0.355 4.64 4 101.3 57.9
127 4 2 3 33.209 66.419 0.356 4.62 4 29.2 4.8
128 2 0 5 33.213 66.427 0.356 4.62 2 162.6 74.3
129 4 4 -2 33.327 66.654 0.357 4.59 4 104.6 61.1
130 1 1 -6 33.343 66.687 0.357 4.58 4 86.1 41.3
131 3 3 3 33.415 66.83 0.357 4.56 4 110.7 68.1
132 5 3 -4 33.721 67.442 0.36 4.48 4 92.8 46.9
133 4 4 0 33.883 67.766 0.362 4.43 4 180.6 175.9
134 3 3 -5 33.928 67.856 0.362 4.42 4 57.6 17.8
135 5 3 1 34.093 68.186 0.364 4.37 4 61.4 20.0
136 7 1 -4 34.14 68.28 0.364 4.36 4 1.7 0.0
137 1 3 -5 34.143 68.285 0.364 4.36 4 18.3 1.8
138 0 0 6 34.186 68.372 0.365 4.35 2 194.5 100.1
139 4 4 -3 34.677 69.354 0.369 4.22 4 206.0 218.0
140 5 1 -6 34.739 69.477 0.37 4.21 4 131.8 88.9
141 6 2 1 34.798 69.595 0.37 4.19 4 138.2 97.5
142 2 2 -6 34.902 69.804 0.371 4.17 4 211.2 226.3
143 7 1 0 34.983 69.966 0.372 4.15 4 52.2 13.7
144 2 4 -4 35.048 70.096 0.373 4.13 4 101.1 51.4
145 1 5 0 35.121 70.243 0.373 4.12 4 128.0 82.0
146 4 0 4 35.15 70.299 0.374 4.11 2 123.0 37.8
147 6 0 2 35.249 70.497 0.375 4.09 2 121.0 36.4
148 1 5 -1 35.32 70.64 0.375 4.07 4 29.2 4.2
149 5 1 3 35.398 70.796 0.376 4.05 4 91.3 41.1
150 6 2 -5 35.552 71.103 0.377 4.02 4 172.5 145.4
151 4 2 -6 35.588 71.177 0.378 4.01 4 46.2 10.4
152 4 4 1 35.764 71.528 0.379 3.97 4 180.5 157.4
153 1 5 1 35.986 71.971 0.381 3.92 4 46.7 10.4
154 2 4 3 35.996 71.991 0.382 3.92 4 72.3 24.9
155 0 4 4 36.152 72.304 0.383 3.89 4 99.5 46.8
156 6 0 -6 36.247 72.494 0.384 3.87 2 53.5 6.7
157 2 2 5 36.389 72.778 0.385 3.84 4 45.3 9.6
158 1 5 -2 36.574 73.149 0.387 3.8 4 3.2 0.0
159 7 1 -5 36.594 73.187 0.387 3.8 4 98.0 44.4
160 8 0 -3 36.826 73.651 0.389 3.75 2 133.3 40.6
161 8 0 -2 36.836 73.671 0.389 3.75 2 196.6 88.2
162 5 3 -5 36.846 73.693 0.389 3.75 4 5.0 0.1
163 4 4 -4 37.054 74.107 0.391 3.71 4 46.2 9.6
164 0 2 6 37.325 74.649 0.394 3.66 4 16.4 1.2
165 5 3 2 37.348 74.695 0.394 3.66 4 72.0 23.0
166 1 1 6 37.355 74.71 0.394 3.65 4 157.8 110.7
167 1 3 5 37.467 74.934 0.395 3.63 4 17.2 1.3
168 3 1 5 37.628 75.256 0.396 3.61 4 10.5 0.5
169 3 5 -1 37.749 75.498 0.397 3.59 4 53.1 12.3
170 7 1 1 37.82 75.641 0.398 3.57 4 117.8 60.3
171 8 0 -4 37.858 75.715 0.398 3.57 2 37.6 3.1
172 1 5 2 37.883 75.767 0.399 3.56 4 15.4 1.0
173 8 0 -1 37.888 75.775 0.399 3.56 2 27.4 1.6
174 2 0 -7 37.966 75.931 0.399 3.55 2 53.1 6.1
175 4 0 -7 37.983 75.965 0.399 3.55 2 49.6 5.3
176 3 3 4 38.126 76.251 0.401 3.52 4 98.3 41.5
177 3 5 0 38.206 76.412 0.401 3.51 4 157.3 105.7
178 4 2 4 38.256 76.511 0.402 3.5 4 18.6 1.5
179 3 5 -2 38.328 76.655 0.403 3.49 4 1.2 0.0
180 6 2 2 38.351 76.703 0.403 3.49 4 30.0 3.8
181 3 1 -7 38.36 76.719 0.403 3.49 4 22.6 2.2
182 4 4 2 38.64 77.279 0.405 3.44 4 72.5 22.0
183 7 3 -2 38.682 77.363 0.406 3.44 4 53.2 11.8
184 3 3 -6 38.733 77.466 0.406 3.43 4 85.0 30.1
185 1 5 -3 38.845 77.69 0.407 3.41 4 131.5 71.8
186 7 3 -3 38.994 77.989 0.408 3.39 4 82.9 28.4
187 2 4 -5 39.097 78.194 0.409 3.38 4 75.8 23.6
188 6 2 -6 39.32 78.641 0.411 3.34 4 156.6 99.7
189 7 3 -1 39.396 78.793 0.412 3.33 4 43.2 7.6
190 1 3 -6 39.58 79.161 0.414 3.31 4 38.7 6.0
191 2 0 6 39.67 79.34 0.414 3.3 2 22.9 1.0
192 3 5 1 39.687 79.375 0.415 3.29 4 52.8 11.2
193 6 4 -2 39.741 79.481 0.415 3.29 4 4.1 0.1
194 6 0 3 39.811 79.623 0.416 3.28 2 17.2 0.6
195 1 1 -7 39.851 79.703 0.416 3.27 4 15.5 1.0
196 8 2 -3 39.884 79.768 0.416 3.27 4 19.5 1.5
197 5 1 -7 39.885 79.77 0.416 3.27 4 28.3 3.2
198 8 2 -2 39.894 79.788 0.416 3.27 4 36.5 5.3
199 8 0 -5 39.905 79.809 0.416 3.27 2 124.5 30.8
200 3 5 -3 39.928 79.856 0.417 3.26 4 27.5 3.0
201 8 0 0 39.954 79.908 0.417 3.26 2 56.7 6.4
202 7 1 -6 40.009 80.018 0.417 3.25 4 39.6 6.2
203 6 4 -1 40.131 80.262 0.418 3.24 4 94.6 35.2
204 2 4 4 40.27 80.539 0.42 3.22 4 19.4 1.5
205 7 3 -4 40.328 80.656 0.42 3.21 4 43.8 7.5
206 6 4 -3 40.371 80.742 0.42 3.21 4 34.8 4.7
207 4 4 -5 40.396 80.793 0.421 3.21 4 92.4 33.3
208 5 1 4 40.654 81.307 0.423 3.18 4 70.1 19.0
209 1 5 3 40.769 81.537 0.424 3.16 4 41.3 6.6
210 0 4 5 40.799 81.599 0.424 3.16 4 79.4 24.2
211 8 2 -4 40.892 81.785 0.425 3.15 4 161.5 100.0
212 5 3 -6 40.893 81.786 0.425 3.15 4 89.2 30.5
213 8 2 -1 40.922 81.844 0.425 3.15 4 62.1 14.8
214 0 0 7 40.96 81.919 0.426 3.14 2 85.5 14.0
215 2 2 -7 40.998 81.996 0.426 3.14 4 81.4 25.3
216 6 0 -7 41.01 82.02 0.426 3.14 2 151.9 44.0
217 4 2 -7 41.015 82.03 0.426 3.14 4 78.2 23.3
218 4 0 5 41.114 82.228 0.427 3.13 2 6.4 0.1
219 7 3 0 41.125 82.249 0.427 3.12 4 54.2 11.2
220 5 3 3 41.518 83.037 0.43 3.08 4 85.3 27.3
221 6 4 0 41.535 83.07 0.43 3.08 4 10.2 0.4
222 7 1 2 41.602 83.203 0.431 3.08 4 12.6 0.6
223 6 4 -4 42.011 84.023 0.434 3.04 4 83.9 26.0
224 1 5 -4 42.089 84.179 0.435 3.03 4 9.2 0.3
225 3 5 2 42.166 84.333 0.436 3.02 4 26.5 2.6
226 4 4 3 42.462 84.923 0.438 3.0 4 106.3 41.2
227 3 5 -4 42.523 85.046 0.439 2.99 4 1.9 0.0
228 7 3 -5 42.661 85.323 0.44 2.98 4 81.0 23.8
229 2 2 6 42.673 85.347 0.44 2.98 4 133.9 65.0
230 6 2 3 42.813 85.625 0.441 2.97 4 112.1 45.4
231 8 2 -5 42.905 85.809 0.442 2.96 4 21.3 1.6
232 8 0 -6 42.935 85.869 0.442 2.96 2 145.1 37.9
233 8 2 0 42.953 85.907 0.442 2.96 4 68.4 16.8
234 8 0 1 43.003 86.006 0.443 2.95 2 157.5 44.6
235 9 1 -3 43.009 86.017 0.443 2.95 4 11.0 0.4
236 5 5 -2 43.032 86.064 0.443 2.95 4 89.2 28.5
237 5 5 -1 43.101 86.203 0.444 2.95 4 34.1 4.2
238 0 6 0 43.127 86.254 0.444 2.94 2 111.6 22.3
239 9 1 -2 43.334 86.669 0.445 2.93 4 115.8 47.8
240 1 3 6 43.395 86.79 0.446 2.92 4 120.4 51.6
241 0 6 1 43.63 87.261 0.448 2.91 4 57.1 11.5
242 3 3 5 43.659 87.318 0.448 2.91 4 31.3 3.5
243 9 1 -4 43.69 87.38 0.448 2.9 4 14.6 0.8
244 7 3 1 43.845 87.691 0.45 2.89 4 120.7 51.3
245 6 4 1 43.937 87.874 0.45 2.89 4 10.8 0.4
246 0 2 7 43.948 87.896 0.45 2.89 4 72.8 18.6
247 5 5 -3 43.97 87.939 0.451 2.89 4 76.7 20.7
248 6 2 -7 43.998 87.996 0.451 2.88 4 25.9 2.4
249 2 4 -6 44.035 88.07 0.451 2.88 4 79.7 22.3
250 4 2 5 44.101 88.202 0.452 2.88 4 87.5 26.8
251 5 5 0 44.176 88.353 0.452 2.87 4 42.0 6.2
252 3 1 6 44.182 88.364 0.452 2.87 4 43.3 6.5
253 1 1 7 44.293 88.585 0.453 2.87 4 64.0 14.3
254 4 0 -8 44.329 88.657 0.454 2.86 2 125.1 27.3
255 7 1 -7 44.359 88.718 0.454 2.86 4 35.6 4.4
256 3 3 -7 44.369 88.738 0.454 2.86 4 20.3 1.4
257 2 6 -1 44.477 88.954 0.455 2.86 4 57.2 11.4
258 2 6 0 44.605 89.21 0.456 2.85 4 140.3 68.2
259 1 5 4 44.616 89.233 0.456 2.85 4 8.4 0.2
260 6 4 -5 44.647 89.295 0.456 2.85 4 28.9 2.9
261 9 1 -1 44.665 89.33 0.456 2.85 4 10.5 0.4
262 4 4 -6 44.682 89.365 0.456 2.84 4 118.9 49.0
263 2 0 -8 44.943 89.885 0.459 2.83 2 80.2 11.1
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 1 5.373 10.747 8.2254 2334.9 86.8 87.1 5.6
2 1 1 0 8.012 16.023 5.52672 2689.6 100.0 100.0 5.6
3 1 1 -1 8.664 17.328 5.11338 124.2 4.6 4.6 5.6
4 2 0 -1 8.825 17.651 5.02057 851.9 31.7 31.6 5.6
5 2 0 0 9.238 18.477 4.79796 43.1 1.6 1.6 5.6
6 1 1 1 10.578 21.155 4.19617 244.8 9.1 9.1 5.6
7 0 0 2 10.795 21.59 4.1127 177.7 6.6 6.6 5.6
8 2 0 -2 11.367 22.733 3.9083 33.4 1.2 1.2 5.6
9 2 0 1 12.323 24.646 3.60921 153.1 5.7 5.7 5.6
10 0 2 0 13.172 26.344 3.3803 204.4 7.6 7.5 5.6
11 0 2 1 14.263 28.525 3.12658 272.0 10.1 10.0 5.6
12 3 1 -1 14.564 29.129 3.06313 190.7 7.1 7.0 5.6
13 3 1 0 15.451 30.901 2.89135 1328.2 49.4 48.8 5.6
14 2 2 -1 15.945 31.889 2.80398 347.9 12.9 12.8 5.6
15 2 2 0 16.185 32.371 2.76336 285.9 10.6 10.5 5.6
16 0 0 3 16.316 32.633 2.7418 166.6 6.2 6.1 5.6
17 1 1 -3 16.624 33.248 2.69247 1156.5 43.0 42.4 5.6
18 2 0 2 16.73 33.459 2.67591 151.7 5.6 5.6 5.7
19 0 2 2 17.155 34.311 2.61142 459.5 17.1 16.9 5.7
20 2 2 -2 17.535 35.069 2.55669 728.7 27.1 26.7 5.7
21 4 0 -2 17.869 35.739 2.51028 104.7 3.9 3.8 5.7
22 3 1 1 18.074 36.148 2.48284 81.7 3.0 3.0 5.7
23 2 2 1 18.192 36.385 2.46719 127.1 4.7 4.7 5.7
24 3 1 -3 18.471 36.942 2.43123 28.8 1.1 1.1 5.7
25 4 0 0 18.729 37.457 2.39898 680.1 25.3 24.9 5.7
26 1 1 3 19.81 39.621 2.27283 55.7 2.1 2.0 5.7
27 4 0 -3 19.912 39.825 2.26166 357.0 13.3 13.0 5.7
28 2 0 -4 20.45 40.9 2.20467 103.5 3.8 3.8 5.7
29 1 3 0 20.555 41.11 2.19385 59.3 2.2 2.2 5.7
30 2 2 -3 20.584 41.169 2.19086 1206.7 44.9 44.0 5.7
31 0 2 3 21.207 42.414 2.1294 31.9 1.2 1.2 5.7
32 4 0 1 21.462 42.925 2.10523 420.8 15.6 15.3 5.7
33 2 0 3 21.783 43.567 2.07567 37.6 1.4 1.4 5.7
34 3 1 2 21.896 43.791 2.06556 28.3 1.1 1.0 5.7
35 0 0 4 21.999 43.997 2.05635 75.5 2.8 2.7 5.7
36 4 2 -1 22.12 44.239 2.04567 233.1 8.7 8.5 5.7
37 4 2 -2 22.471 44.941 2.01534 28.8 1.1 1.0 5.7
38 5 1 -2 23.116 46.231 1.96206 198.6 7.4 7.2 5.7
39 4 0 -4 23.215 46.429 1.95415 42.8 1.6 1.5 5.7
40 4 2 -3 24.191 48.382 1.87973 105.8 3.9 3.8 5.7
41 5 1 -3 24.385 48.771 1.86567 136.5 5.1 4.9 5.7
42 2 2 -4 24.653 49.307 1.84662 62.6 2.3 2.3 5.7
43 3 3 0 24.716 49.432 1.84224 191.4 7.1 6.9 5.7
44 4 0 2 25.267 50.535 1.80461 96.9 3.6 3.5 5.8
45 1 3 -3 25.526 51.053 1.7875 614.7 22.9 22.1 5.8
46 2 2 3 25.816 51.631 1.76881 849.2 31.6 30.6 5.8
47 3 1 3 26.524 53.047 1.7249 87.8 3.3 3.2 5.8
48 3 3 -3 26.867 53.734 1.70446 115.5 4.3 4.1 5.8
49 0 4 0 27.113 54.226 1.69015 698.0 26.0 25.0 5.8
50 5 1 1 27.299 54.599 1.67949 55.3 2.1 2.0 5.8
51 4 0 -5 27.436 54.871 1.67179 64.4 2.4 2.3 5.8
52 0 4 1 27.728 55.455 1.65556 78.3 2.9 2.8 5.8
53 1 3 3 27.883 55.766 1.64707 97.5 3.6 3.5 5.8
54 2 4 -1 28.743 57.486 1.60182 57.6 2.1 2.1 5.8
55 4 2 2 28.938 57.875 1.59195 91.6 3.4 3.3 5.8
56 2 2 -5 29.462 58.925 1.56608 44.7 1.7 1.6 5.8
57 3 3 2 29.529 59.058 1.56285 82.4 3.1 2.9 5.8
58 4 0 3 29.871 59.742 1.5466 43.8 1.6 1.6 5.8
59 6 2 -2 30.194 60.389 1.53157 258.3 9.6 9.2 5.8
60 5 3 -2 30.525 61.05 1.51655 110.1 4.1 3.9 5.8
61 6 2 -1 30.634 61.269 1.51166 45.5 1.7 1.6 5.8
62 2 2 4 30.79 61.58 1.50477 152.6 5.7 5.4 5.8
63 6 2 -3 30.904 61.807 1.49978 148.6 5.5 5.3 5.8
64 5 3 -3 31.584 63.168 1.4707 102.9 3.8 3.6 5.9
65 2 0 -6 31.657 63.315 1.46765 62.1 2.3 2.2 5.9
66 3 1 4 31.777 63.553 1.46272 55.4 2.1 2.0 5.9
67 6 2 0 32.196 64.392 1.44568 166.3 6.2 5.9 5.9
68 0 4 3 32.37 64.739 1.43875 265.5 9.9 9.4 5.9
69 3 1 -6 32.434 64.867 1.43623 117.4 4.4 4.1 5.9
70 2 4 2 32.618 65.237 1.42898 80.5 3.0 2.8 5.9
71 7 1 -3 32.715 65.429 1.42524 51.7 1.9 1.8 5.9
72 7 1 -1 33.146 66.293 1.40876 57.9 2.2 2.0 5.9
73 2 0 5 33.213 66.427 1.40624 79.1 2.9 2.8 5.9
74 4 4 -2 33.327 66.654 1.40199 102.4 3.8 3.6 5.9
75 3 3 3 33.415 66.83 1.39872 68.1 2.5 2.4 5.9
76 5 3 -4 33.721 67.442 1.38752 46.9 1.7 1.6 5.9
77 4 4 0 33.883 67.766 1.38168 175.9 6.5 6.2 5.9
78 0 0 6 34.186 68.372 1.3709 100.1 3.7 3.5 5.9
79 4 4 -3 34.677 69.354 1.35387 218.0 8.1 7.6 5.9
80 5 1 -6 34.739 69.477 1.35176 88.9 3.3 3.1 5.9
81 6 2 1 34.798 69.595 1.34976 97.5 3.6 3.4 5.9
82 2 2 -6 34.902 69.804 1.34624 226.3 8.4 7.9 5.9
83 2 4 -4 35.048 70.096 1.34134 51.4 1.9 1.8 5.9
84 1 5 0 35.121 70.243 1.33889 119.8 4.5 4.2 5.9
85 6 0 2 35.249 70.497 1.33469 36.4 1.4 1.3 5.9
86 5 1 3 35.398 70.796 1.32979 41.1 1.5 1.4 5.9
87 6 2 -5 35.552 71.103 1.32479 145.4 5.4 5.1 5.9
88 4 4 1 35.764 71.528 1.31796 157.4 5.9 5.5 5.9
89 2 4 3 35.996 71.991 1.31061 35.3 1.3 1.2 5.9
90 0 4 4 36.152 72.304 1.30571 46.8 1.7 1.6 5.9
91 7 1 -5 36.594 73.187 1.29212 44.4 1.7 1.5 6.0
92 8 0 -2 36.836 73.671 1.28482 128.8 4.8 4.5 6.0
93 1 1 6 37.355 74.71 1.26952 135.0 5.0 4.7 6.0
94 7 1 1 37.82 75.641 1.25619 60.3 2.2 2.1 6.0
95 3 3 4 38.126 76.251 1.24764 41.5 1.5 1.4 6.0
96 3 5 0 38.206 76.412 1.24542 105.7 3.9 3.7 6.0
97 3 3 -6 38.733 77.466 1.23108 30.1 1.1 1.0 6.0
98 1 5 -3 38.845 77.69 1.22809 71.8 2.7 2.5 6.0
99 7 3 -3 38.994 77.989 1.22414 28.4 1.1 1.0 6.0
100 6 2 -6 39.32 78.641 1.21561 99.7 3.7 3.4 6.0
101 8 0 -5 39.905 79.809 1.20073 40.8 1.5 1.4 6.0
102 6 4 -1 40.131 80.262 1.19509 35.2 1.3 1.2 6.0
103 4 4 -5 40.396 80.793 1.18857 38.0 1.4 1.3 6.1
104 8 2 -4 40.892 81.785 1.17665 145.3 5.4 5.0 6.1
105 6 0 -7 41.01 82.02 1.17387 92.6 3.4 3.2 6.1
106 5 3 3 41.518 83.037 1.16206 27.7 1.0 0.9 6.1
107 4 4 3 42.462 84.923 1.14099 41.2 1.5 1.4 6.1
108 2 2 6 42.673 85.347 1.13641 88.8 3.3 3.0 6.1
109 6 2 3 42.813 85.625 1.13342 45.4 1.7 1.5 6.1
110 8 0 -6 42.935 85.869 1.13083 56.3 2.1 1.9 6.1
111 8 0 1 43.003 86.006 1.12938 73.5 2.7 2.5 6.1
112 9 1 -2 43.334 86.669 1.12244 47.8 1.8 1.6 6.1
113 1 3 6 43.395 86.79 1.12119 51.6 1.9 1.7 6.1
114 7 3 1 43.845 87.691 1.11197 51.3 1.9 1.7 6.2
115 5 5 -3 43.97 87.939 1.10947 41.6 1.5 1.4 6.2
116 4 0 -8 44.329 88.657 1.10233 31.7 1.2 1.1 6.2
117 2 6 0 44.605 89.21 1.09692 68.5 2.5 2.3 6.2
118 4 4 -6 44.682 89.365 1.09543 49.0 1.8 1.6 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
|