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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PSEUDOSINHALITE
1
Mg(2)Al(3)O[BO(4)](2)(OH)
Monoclinic P 2(1)/c Z = 2
R =0.262 NR =5216
17 .6 .1998
Ref.Str.:
Daniels P., Krosse S., Weroding G., Schreyer W. (1997)
* Contrib. Mineral. Petrol., 128, 261-271
Reserv:
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.455 alpha = 90.0
b = 4.33 beta = 110.68
c = 9.825 gamma = 90.0
Unit cell volume (cub. angs.) = 296.72
Molar volume ( cub.cm/mol.) = 89.36
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Al = 1.00
2 0.8071 0.0159 0.6742 0.0 Al = 0.9 , Mg = 0.1
3 0.5779 0.0074 0.8899 0.0 Al = 0.1 , Mg = 0.9
4 0.2061 0.0867 0.6382 0.0 B = 1.00
5 0.7943 0.2539 0.8659 0.0 O = 1.00
6 0.6174 0.7238 0.7509 0.0 O = 1.00
7 0.963 0.7332 0.8394 0.0 O = 1.00
8 0.797 0.7499 0.0007 0.0 O = 1.00
9 0.5843 0.2535 0.5492 0.0 O = 1.00
10 0.5 0.411 0.0 0.0 H = 0.5 , H = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.8071 0.0159 0.6742
3 3 0.5779 0.0074 0.8899
4 4 0.2061 0.0867 0.6382
5 5 0.7943 0.2539 0.8659
6 6 0.6174 0.7238 0.7509
7 7 0.963 0.7332 0.8394
8 8 0.797 0.7499 0.0007
9 9 0.5843 0.2535 0.5492
10 10 0.5 0.411 0.0
11 1 0.0 0.5 0.5
12 2 0.1929 0.5159 0.8258
13 3 0.4221 0.5074 0.6101
14 4 0.7939 0.5867 0.8618
15 5 0.2057 0.7539 0.6341
16 6 0.3826 0.2238 0.7491
17 7 0.037 0.2332 0.6606
18 8 0.203 0.2499 0.4993
19 9 0.4157 0.7535 0.9508
20 10 0.5 0.911 0.5
21 2 0.8071 0.4841 0.1742
22 3 0.5779 0.4926 0.3899
23 4 0.2061 0.4133 0.1382
24 5 0.7943 0.2461 0.3659
25 6 0.6174 0.7762 0.2509
26 7 0.963 0.7668 0.3394
27 8 0.797 0.7501 0.5007
28 9 0.5843 0.2465 0.0492
29 10 0.5 0.089 0.5
30 2 0.1929 0.9841 0.3258
31 3 0.4221 0.9926 0.1101
32 4 0.7939 0.9133 0.3618
33 5 0.2057 0.7461 0.1341
34 6 0.3826 0.2762 0.2491
35 7 0.037 0.2668 0.1606
36 8 0.203 0.2501 0.9993
37 9 0.4157 0.7465 0.4508
38 10 0.5 0.589 0.0
X-ray density (g/cm cub.) = 3.49
MU (1/cm) = 86.18 Mass attenuation coefficient (cm**2/g) = 24.673
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Al 2.316 6
1.967 5
1.8957 7
1.8629 8
1.967 5
1.8957 7
1.8629 8
2 Al ,Mg 2.52 6
2.178 5
2.218 6
2.0371 7
1.9711 9
2.0009 7
2.0363 8
3 Al ,Mg 2.52 6
2.0166 5
1.9346 6
1.9595 8
1.8683 6
1.8813 9
1.8629 9
4 B 1.872 4
1.4416 5
1.5026 6
1.4954 7
1.5297 8
5 O 3.264 12
2.4703 6
2.6891 6
2.4876 7
2.639 7
2.5196 8
2.5491 8
2.9483 9
2.8751 6
3.1507 7
2.7724 9
2.8215 7
2.8602 8
6 O 3.264 12
2.6891 5
2.4703 5
2.4111 7
2.3465 8
2.9842 9
2.7914 9
2.8751 5
2.78 6
2.78 6
2.8669 9
3.19 8
2.7991 9
7 O 3.264 12
2.639 5
2.4876 5
2.4111 6
2.3311 8
3.1507 5
2.9598 7
2.9598 7
3.1601 9
3.1146 8
2.8215 5
2.9485 8
2.839 8
8 O 3.264 12
2.5491 5
2.5196 5
2.3465 6
2.3311 7
2.7086 9
3.19 6
3.1146 7
2.8104 9
2.833 9
2.8602 5
2.9485 7
2.839 7
9 O 3.264 12
2.9483 5
2.7914 6
2.9842 6
2.8669 6
3.1601 7
2.7086 8
2.7724 5
2.8104 8
2.833 8
2.7991 6
2.4926 9
2.5447 9
10 H ,H 1.632 2
1.6166 9
0.9599 9
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 0 6.341 12.681 0.072 161.01 2 2.3 1.9
2 1 0 -2 9.495 18.99 0.107 70.57 2 26.0 108.0
3 0 0 2 9.648 19.296 0.109 68.28 2 11.2 19.4
4 0 1 1 11.341 22.681 0.128 48.83 4 22.4 111.3
5 1 1 0 12.086 24.173 0.136 42.74 4 12.6 30.8
6 1 1 -1 12.154 24.308 0.137 42.24 4 18.2 63.5
7 2 0 0 12.761 25.521 0.143 38.13 2 3.9 1.3
8 2 0 -2 13.017 26.033 0.146 36.57 2 14.9 18.6
9 1 0 2 13.356 26.712 0.15 34.63 2 21.6 36.6
10 1 1 1 13.862 27.724 0.156 32.0 4 48.0 334.6
11 1 1 -2 14.041 28.081 0.157 31.15 4 8.5 10.3
12 0 1 2 14.147 28.294 0.159 30.65 4 20.5 58.3
13 2 1 -1 15.827 31.654 0.177 24.1 4 54.4 324.4
14 2 1 0 16.476 32.951 0.184 22.09 4 10.7 11.5
15 2 1 -2 16.679 33.359 0.186 21.51 4 13.7 18.3
16 1 1 2 16.951 33.902 0.189 20.77 4 4.6 2.0
17 1 1 -3 17.199 34.398 0.192 20.12 4 60.1 330.3
18 0 1 3 17.937 35.874 0.2 18.36 4 48.4 195.6
19 1 0 -4 18.282 36.565 0.204 17.61 2 18.9 14.3
20 3 0 -2 18.305 36.61 0.204 17.56 2 28.5 32.3
21 2 1 1 18.485 36.971 0.206 17.18 4 48.2 181.6
22 2 0 2 18.722 37.444 0.208 16.71 2 34.5 45.2
23 2 1 -3 18.853 37.705 0.21 16.45 4 58.9 259.1
24 2 0 -4 19.264 38.529 0.214 15.69 2 30.1 32.2
25 3 0 0 19.349 38.698 0.215 15.54 2 28.8 29.2
26 0 0 4 19.585 39.169 0.218 15.12 2 19.0 12.3
27 0 2 0 20.842 41.683 0.231 13.17 2 9.9 2.9
28 1 1 3 20.848 41.695 0.231 13.16 4 42.4 107.4
29 3 1 -1 21.035 42.069 0.233 12.9 4 40.6 96.8
30 1 1 -4 21.139 42.278 0.234 12.76 4 74.8 324.6
31 3 1 -2 21.159 42.318 0.234 12.73 4 77.2 344.7
32 0 2 1 21.44 42.88 0.237 12.36 4 23.7 31.6
33 2 1 2 21.529 43.058 0.238 12.24 4 75.8 319.6
34 1 2 0 21.872 43.744 0.242 11.82 4 1.8 0.2
35 1 2 -1 21.912 43.824 0.242 11.77 4 2.8 0.4
36 2 1 -4 22.014 44.028 0.243 11.65 4 3.8 0.7
37 3 1 0 22.09 44.179 0.244 11.56 4 6.1 2.0
38 3 0 -4 22.276 44.552 0.246 11.34 2 10.6 2.9
39 0 1 4 22.301 44.603 0.246 11.31 4 1.6 0.1
40 3 1 -3 22.447 44.894 0.248 11.15 4 22.4 25.5
41 1 0 4 22.843 45.685 0.252 10.71 2 9.5 2.2
42 1 2 1 22.974 45.947 0.253 10.58 4 4.3 0.9
43 1 2 -2 23.09 46.179 0.255 10.46 4 15.7 11.7
44 0 2 2 23.159 46.318 0.255 10.39 4 2.8 0.4
45 3 1 1 24.201 48.402 0.266 9.4 4 24.8 26.3
46 2 2 -1 24.298 48.597 0.267 9.31 4 3.0 0.4
47 4 0 -2 24.422 48.845 0.268 9.21 2 19.9 8.3
48 3 1 -4 24.755 49.509 0.272 8.93 4 8.9 3.2
49 2 2 0 24.757 49.515 0.272 8.93 4 11.0 4.9
50 3 0 2 24.886 49.772 0.273 8.82 2 22.3 9.9
51 2 2 -2 24.903 49.807 0.273 8.81 4 17.1 11.7
52 1 2 2 25.1 50.2 0.275 8.65 4 29.1 33.3
53 1 1 4 25.279 50.557 0.277 8.51 4 10.1 3.9
54 1 2 -3 25.281 50.561 0.277 8.51 4 4.2 0.7
55 2 1 3 25.316 50.633 0.278 8.48 4 10.0 3.9
56 1 1 -5 25.602 51.203 0.28 8.27 4 14.1 7.5
57 0 2 3 25.826 51.653 0.283 8.11 4 1.0 0.0
58 2 1 -5 25.888 51.775 0.283 8.06 4 13.6 6.7
59 4 0 0 26.216 52.432 0.287 7.84 2 12.1 2.6
60 2 2 1 26.239 52.478 0.287 7.82 4 5.8 1.2
61 2 2 -3 26.519 53.038 0.29 7.63 4 1.7 0.1
62 4 1 -2 26.75 53.501 0.292 7.48 4 8.3 2.4
63 4 0 -4 26.774 53.548 0.292 7.47 2 35.5 21.3
64 0 1 5 27.078 54.155 0.295 7.28 4 33.9 37.9
65 4 1 -1 27.111 54.222 0.296 7.26 4 40.4 53.8
66 3 1 2 27.185 54.37 0.297 7.21 4 25.0 20.5
67 4 1 -3 27.384 54.768 0.299 7.09 4 11.7 4.4
68 2 0 4 27.516 55.032 0.3 7.02 2 5.2 0.4
69 3 1 -5 27.898 55.796 0.304 6.8 4 32.1 31.8
70 1 2 3 28.082 56.164 0.306 6.7 4 2.6 0.2
71 2 0 -6 28.19 56.379 0.307 6.64 2 11.5 2.0
72 3 2 -1 28.232 56.464 0.307 6.62 4 5.9 1.1
73 1 2 -4 28.316 56.632 0.308 6.58 4 107.3 344.2
74 3 2 -2 28.332 56.664 0.308 6.57 4 106.6 339.3
75 1 0 -6 28.37 56.74 0.308 6.55 2 28.3 11.9
76 4 1 0 28.44 56.879 0.309 6.51 4 23.9 16.9
77 2 2 2 28.632 57.263 0.311 6.41 4 108.0 339.9
78 4 1 -4 28.968 57.936 0.314 6.25 4 19.6 10.9
79 2 2 -4 29.027 58.054 0.315 6.22 4 19.4 10.7
80 3 2 0 29.089 58.178 0.316 6.19 4 14.4 5.8
81 0 2 4 29.263 58.526 0.317 6.11 4 35.8 35.6
82 3 2 -3 29.383 58.765 0.318 6.05 4 2.0 0.1
83 3 0 -6 29.663 59.325 0.321 5.92 2 48.8 32.0
84 2 1 4 29.674 59.347 0.321 5.92 4 4.2 0.5
85 1 1 5 30.138 60.275 0.326 5.71 4 54.1 75.9
86 0 0 6 30.185 60.37 0.326 5.69 2 49.5 31.7
87 2 1 -6 30.316 60.633 0.328 5.64 4 26.7 18.3
88 1 1 -6 30.489 60.978 0.329 5.57 4 18.5 8.6
89 4 1 1 30.655 61.31 0.331 5.5 4 42.1 44.3
90 3 2 1 30.852 61.704 0.333 5.42 4 0.8 0.0
91 3 1 3 30.882 61.764 0.333 5.41 4 43.5 46.6
92 5 0 -2 31.154 62.309 0.336 5.31 2 44.7 24.1
93 3 2 -4 31.324 62.648 0.337 5.25 4 44.8 47.9
94 4 1 -5 31.411 62.822 0.338 5.21 4 49.6 58.2
95 4 0 2 31.662 63.325 0.341 5.12 2 23.2 6.3
96 3 1 -6 31.728 63.457 0.341 5.1 4 6.8 1.1
97 1 2 4 31.775 63.549 0.342 5.08 4 13.5 4.2
98 2 2 3 31.807 63.614 0.342 5.07 4 0.2 0.0
99 1 2 -5 32.054 64.107 0.344 4.99 4 1.3 0.0
100 0 1 6 32.231 64.463 0.346 4.93 4 22.8 11.6
101 2 2 -5 32.302 64.604 0.347 4.91 4 6.4 0.9
102 5 0 -4 32.364 64.729 0.347 4.88 2 25.7 7.4
103 4 0 -6 32.651 65.301 0.35 4.79 2 115.7 145.7
104 0 3 1 32.699 65.397 0.351 4.78 4 26.0 14.7
105 1 3 0 33.024 66.048 0.354 4.68 4 7.4 1.2
106 1 3 -1 33.054 66.109 0.354 4.67 4 33.2 23.4
107 4 2 -2 33.056 66.113 0.354 4.67 4 6.7 0.9
108 5 1 -2 33.167 66.333 0.355 4.63 4 6.2 0.8
109 3 0 4 33.247 66.493 0.356 4.61 2 51.3 27.6
110 5 1 -3 33.318 66.637 0.357 4.59 4 54.1 61.0
111 0 2 5 33.345 66.69 0.357 4.58 4 9.2 1.8
112 4 2 -1 33.374 66.748 0.357 4.57 4 0.9 0.0
113 3 2 2 33.44 66.879 0.358 4.55 4 5.8 0.7
114 1 0 6 33.474 66.949 0.358 4.54 2 115.2 136.9
115 5 0 0 33.518 67.036 0.358 4.53 2 128.3 169.5
116 4 2 -3 33.616 67.232 0.359 4.5 4 8.0 1.3
117 4 1 2 33.658 67.317 0.36 4.49 4 8.2 1.4
118 1 3 1 33.869 67.737 0.362 4.43 4 43.1 37.4
119 5 1 -1 33.889 67.779 0.362 4.43 4 18.9 7.2
120 1 3 -2 33.959 67.917 0.363 4.41 4 3.3 0.2
121 0 3 2 34.013 68.026 0.363 4.4 4 4.2 0.4
122 3 2 -5 34.072 68.145 0.364 4.38 4 6.7 0.9
123 5 1 -4 34.339 68.678 0.366 4.31 4 18.6 6.8
124 2 1 5 34.533 69.067 0.368 4.26 4 13.1 3.3
125 4 2 0 34.556 69.113 0.368 4.25 4 10.5 2.1
126 4 1 -6 34.617 69.234 0.369 4.24 4 7.2 1.0
127 2 3 -1 34.912 69.825 0.372 4.17 4 34.0 21.9
128 4 2 -4 35.032 70.063 0.373 4.14 4 1.4 0.0
129 3 1 4 35.196 70.393 0.374 4.1 4 19.6 7.2
130 2 1 -7 35.245 70.49 0.375 4.09 4 63.5 74.8
131 2 3 0 35.281 70.562 0.375 4.08 4 4.7 0.4
132 2 3 -2 35.399 70.798 0.376 4.05 4 14.7 4.0
133 1 1 6 35.418 70.836 0.376 4.05 4 8.5 1.3
134 5 1 0 35.461 70.922 0.377 4.04 4 1.5 0.0
135 1 3 2 35.558 71.116 0.377 4.02 4 10.4 2.0
136 2 2 4 35.67 71.34 0.379 3.99 4 10.3 1.9
137 1 3 -3 35.705 71.41 0.379 3.98 4 35.8 23.2
138 1 1 -7 35.8 71.601 0.38 3.96 4 23.4 9.8
139 1 2 5 36.092 72.184 0.382 3.9 4 13.5 3.2
140 0 3 3 36.152 72.304 0.383 3.89 4 22.9 9.2
141 3 1 -7 36.166 72.331 0.383 3.88 4 16.6 4.9
142 5 1 -5 36.194 72.388 0.383 3.88 4 19.3 6.5
143 2 2 -6 36.255 72.511 0.384 3.87 4 1.0 0.0
144 1 2 -6 36.413 72.826 0.385 3.83 4 5.5 0.5
145 2 3 1 36.493 72.986 0.386 3.82 4 37.8 24.8
146 4 2 1 36.565 73.131 0.387 3.8 4 2.3 0.1
147 2 3 -3 36.726 73.451 0.388 3.77 4 31.1 16.6
148 3 2 3 36.774 73.547 0.389 3.76 4 5.8 0.6
149 5 0 -6 36.967 73.934 0.39 3.73 2 16.0 2.2
150 4 2 -5 37.261 74.522 0.393 3.67 4 15.9 4.2
151 4 1 3 37.372 74.745 0.394 3.65 4 39.9 26.5
152 3 2 -6 37.554 75.108 0.396 3.62 4 9.1 1.4
153 0 1 7 37.805 75.61 0.398 3.58 4 4.8 0.4
154 5 1 1 37.837 75.673 0.398 3.57 4 9.1 1.3
155 0 2 6 38.021 76.041 0.4 3.54 4 15.0 3.6
156 1 3 3 38.046 76.093 0.4 3.54 4 26.3 11.1
157 2 0 6 38.059 76.117 0.4 3.53 2 34.0 9.3
158 3 3 -1 38.175 76.35 0.401 3.52 4 34.7 19.2
159 1 3 -4 38.247 76.494 0.402 3.5 4 44.3 31.2
160 3 3 -2 38.261 76.521 0.402 3.5 4 55.7 49.4
161 2 3 2 38.519 77.037 0.404 3.46 4 56.8 50.8
162 4 1 -7 38.52 77.04 0.404 3.46 4 3.2 0.2
163 6 0 -2 38.571 77.143 0.405 3.45 2 0.9 0.0
164 5 1 -6 38.838 77.675 0.407 3.41 4 1.4 0.0
165 2 0 -8 38.859 77.717 0.407 3.41 2 31.6 7.7
166 2 3 -4 38.861 77.722 0.407 3.41 4 18.3 5.2
167 5 2 -2 38.894 77.788 0.408 3.4 4 6.9 0.7
168 6 0 -4 38.914 77.827 0.408 3.4 2 29.2 6.6
169 3 3 0 38.915 77.829 0.408 3.4 4 8.4 1.1
170 5 2 -3 39.036 78.072 0.409 3.38 4 4.8 0.4
171 0 3 4 39.066 78.132 0.409 3.38 4 15.7 3.8
172 5 0 2 39.137 78.273 0.41 3.37 2 23.3 4.1
173 3 3 -3 39.171 78.341 0.41 3.37 4 9.6 1.4
174 4 2 2 39.355 78.711 0.412 3.34 4 10.6 1.7
175 3 0 -8 39.367 78.735 0.412 3.34 2 1.2 0.0
176 5 2 -1 39.573 79.146 0.414 3.31 4 10.0 1.5
177 1 0 -8 39.776 79.553 0.415 3.28 2 22.3 3.7
178 2 1 6 39.913 79.826 0.416 3.27 4 13.4 2.7
179 4 0 4 39.937 79.874 0.417 3.26 2 27.3 5.5
180 5 2 -4 39.998 79.995 0.417 3.26 4 12.1 2.2
181 3 1 5 40.108 80.215 0.418 3.24 4 33.8 16.9
182 6 1 -3 40.18 80.361 0.419 3.23 4 31.0 14.1
183 2 2 5 40.182 80.363 0.419 3.23 4 3.5 0.2
184 4 2 -6 40.261 80.522 0.42 3.22 4 9.2 1.2
185 6 1 -2 40.419 80.838 0.421 3.2 4 0.7 0.0
186 3 3 1 40.467 80.935 0.421 3.2 4 12.0 2.1
187 2 1 -8 40.703 81.405 0.423 3.17 4 31.2 14.1
188 6 1 -4 40.757 81.514 0.424 3.16 4 36.5 19.1
189 3 2 4 40.811 81.623 0.424 3.16 4 12.1 2.1
190 2 2 -7 40.858 81.715 0.425 3.15 4 6.4 0.6
191 3 3 -4 40.89 81.779 0.425 3.15 4 4.4 0.3
192 5 1 2 40.978 81.955 0.426 3.14 4 1.0 0.0
193 1 2 6 41.023 82.045 0.426 3.14 4 10.9 1.7
194 5 2 0 41.063 82.127 0.426 3.13 4 14.1 2.8
195 1 1 7 41.19 82.379 0.427 3.12 4 8.2 1.0
196 3 1 -8 41.206 82.411 0.428 3.12 4 3.1 0.1
197 4 0 -8 41.289 82.578 0.428 3.11 2 46.1 15.0
198 1 3 4 41.295 82.59 0.428 3.11 4 12.3 2.1
199 2 3 3 41.324 82.649 0.429 3.1 4 0.1 0.0
200 1 2 -7 41.388 82.775 0.429 3.1 4 3.8 0.2
201 6 1 -1 41.47 82.939 0.43 3.09 4 3.4 0.2
202 6 0 0 41.501 83.003 0.43 3.09 2 4.2 0.1
203 1 3 -5 41.547 83.095 0.431 3.08 4 9.7 1.3
204 1 1 -8 41.611 83.221 0.431 3.08 4 12.5 2.2
205 3 2 -7 41.738 83.475 0.432 3.06 4 2.4 0.1
206 5 2 -5 41.765 83.529 0.432 3.06 4 7.0 0.7
207 4 1 4 41.77 83.54 0.432 3.06 4 33.8 15.8
208 2 3 -5 41.773 83.546 0.432 3.06 4 1.4 0.0
209 0 0 8 42.098 84.195 0.435 3.03 2 36.7 9.3
210 6 1 -5 42.142 84.283 0.436 3.03 4 16.1 3.6
211 5 1 -7 42.239 84.478 0.436 3.02 4 17.4 4.1
212 4 3 -2 42.462 84.924 0.438 3.0 4 5.0 0.3
213 6 0 -6 42.509 85.018 0.439 2.99 2 29.7 6.0
214 0 3 5 42.727 85.454 0.44 2.98 4 25.6 8.9
215 4 3 -1 42.754 85.508 0.441 2.97 4 28.9 11.3
216 3 3 2 42.815 85.63 0.441 2.97 4 0.0 0.0
217 4 2 3 42.9 85.8 0.442 2.96 4 2.1 0.1
218 4 3 -3 42.977 85.955 0.443 2.96 4 3.2 0.1
219 4 1 -8 43.111 86.222 0.444 2.95 4 18.0 4.4
220 0 2 7 43.319 86.638 0.445 2.93 4 0.4 0.0
221 6 1 0 43.322 86.645 0.445 2.93 4 21.7 6.3
222 5 2 1 43.35 86.7 0.446 2.93 4 16.5 3.6
223 3 3 -5 43.4 86.801 0.446 2.92 4 36.1 17.4
224 4 3 0 43.852 87.704 0.45 2.89 4 10.5 1.4
225 3 0 6 43.867 87.735 0.45 2.89 2 2.3 0.0
226 0 1 8 43.915 87.831 0.45 2.89 4 15.8 3.3
227 4 2 -7 44.015 88.029 0.451 2.88 4 7.9 0.8
228 4 3 -4 44.297 88.595 0.453 2.87 4 15.9 3.3
229 5 2 -6 44.325 88.649 0.454 2.86 4 18.5 4.5
230 6 1 -6 44.325 88.65 0.454 2.86 4 17.0 3.8
231 5 0 -8 44.593 89.185 0.456 2.85 2 33.3 7.2
232 5 1 3 44.875 89.75 0.458 2.83 4 22.0 6.2
233 2 3 4 44.9 89.8 0.458 2.83 4 4.2 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 1 0 -2 9.495 18.99 4.66939 108.0 15.8 16.4 5.6
2 0 0 2 9.648 19.296 4.59597 19.4 2.8 2.9 5.6
3 0 1 1 11.341 22.681 3.91715 111.3 16.3 16.9 5.6
4 1 1 0 12.086 24.173 3.67873 30.8 4.5 4.7 5.6
5 1 1 -1 12.154 24.308 3.65852 63.5 9.3 9.6 5.6
6 2 0 -2 13.017 26.033 3.4199 18.6 2.7 2.8 5.6
7 1 0 2 13.356 26.712 3.33459 36.6 5.4 5.5 5.6
8 1 1 1 13.862 27.724 3.21503 334.6 49.0 50.5 5.6
9 1 1 -2 14.041 28.081 3.17498 10.3 1.5 1.6 5.6
10 0 1 2 14.147 28.294 3.15161 58.3 8.5 8.8 5.6
11 2 1 -1 15.827 31.654 2.8243 324.4 47.5 48.8 5.6
12 2 1 0 16.476 32.951 2.71599 11.5 1.7 1.7 5.6
13 2 1 -2 16.679 33.359 2.68377 18.3 2.7 2.7 5.7
14 1 1 -3 17.199 34.398 2.605 330.3 48.3 49.5 5.7
15 0 1 3 17.937 35.874 2.50113 195.6 28.6 29.3 5.7
16 3 0 -2 18.305 36.61 2.45255 46.6 6.8 7.0 5.7
17 2 1 1 18.485 36.971 2.42941 181.6 26.6 27.2 5.7
18 2 0 2 18.722 37.444 2.39983 45.2 6.6 6.8 5.7
19 2 1 -3 18.853 37.705 2.38378 259.1 37.9 38.7 5.7
20 2 0 -4 19.264 38.529 2.33469 32.2 4.7 4.8 5.7
21 3 0 0 19.349 38.698 2.32488 29.2 4.3 4.4 5.7
22 0 0 4 19.585 39.169 2.29799 12.3 1.8 1.8 5.7
23 1 1 3 20.848 41.695 2.16441 110.3 16.1 16.4 5.7
24 3 1 -1 21.035 42.069 2.14604 96.8 14.2 14.4 5.7
25 3 1 -2 21.159 42.318 2.13401 669.3 97.9 99.6 5.7
26 0 2 1 21.44 42.88 2.10734 31.6 4.6 4.7 5.7
27 2 1 2 21.529 43.058 2.099 319.6 46.8 47.5 5.7
28 3 1 -3 22.447 44.894 2.01736 25.5 3.7 3.8 5.7
29 1 2 -2 23.09 46.179 1.96414 11.7 1.7 1.7 5.7
30 3 1 1 24.201 48.402 1.879 26.3 3.9 3.9 5.7
31 4 0 -2 24.422 48.845 1.86302 8.3 1.2 1.2 5.7
32 2 2 0 24.757 49.515 1.83936 8.1 1.2 1.2 5.7
33 2 2 -2 24.903 49.807 1.82926 21.6 3.2 3.2 5.7
34 1 2 2 25.1 50.2 1.81585 33.3 4.9 4.9 5.7
35 1 1 -5 25.602 51.203 1.7826 7.5 1.1 1.1 5.8
36 4 0 -4 26.774 53.548 1.70995 23.7 3.5 3.5 5.8
37 0 1 5 27.078 54.155 1.69219 37.9 5.6 5.6 5.8
38 4 1 -1 27.111 54.222 1.69028 53.8 7.9 7.9 5.8
39 3 1 2 27.185 54.37 1.686 20.5 3.0 3.0 5.8
40 3 1 -5 27.898 55.796 1.64626 31.8 4.7 4.7 5.8
41 1 2 -4 28.316 56.632 1.62392 683.5 100.0 100.0 5.8
42 1 0 -6 28.37 56.74 1.62108 11.9 1.7 1.7 5.8
43 4 1 0 28.44 56.879 1.61744 16.9 2.5 2.5 5.8
44 2 2 2 28.632 57.263 1.60751 339.9 49.7 49.7 5.8
45 4 1 -4 28.968 57.936 1.59043 10.9 1.6 1.6 5.8
46 2 2 -4 29.027 58.054 1.58749 10.7 1.6 1.6 5.8
47 0 2 4 29.263 58.526 1.5758 35.6 5.2 5.2 5.8
48 3 0 -6 29.663 59.325 1.55646 32.5 4.8 4.7 5.8
49 1 1 5 30.138 60.275 1.53418 75.9 11.1 11.0 5.8
50 0 0 6 30.185 60.37 1.53199 31.7 4.6 4.6 5.8
51 2 1 -6 30.316 60.633 1.52598 18.3 2.7 2.7 5.8
52 1 1 -6 30.489 60.978 1.51817 8.6 1.3 1.3 5.8
53 4 1 1 30.655 61.31 1.51074 44.3 6.5 6.4 5.8
54 3 1 3 30.882 61.764 1.50072 46.6 6.8 6.8 5.8
55 5 0 -2 31.154 62.309 1.48891 24.1 3.5 3.5 5.8
56 3 2 -4 31.324 62.648 1.48165 47.9 7.0 6.9 5.8
57 4 1 -5 31.411 62.822 1.47797 58.2 8.5 8.4 5.9
58 0 1 6 32.231 64.463 1.44426 11.6 1.7 1.7 5.9
59 5 0 -4 32.364 64.729 1.43896 7.4 1.1 1.1 5.9
60 4 0 -6 32.651 65.301 1.42773 145.7 21.3 21.0 5.9
61 0 3 1 32.699 65.397 1.42586 14.7 2.1 2.1 5.9
62 1 3 -1 33.054 66.109 1.41223 24.4 3.6 3.5 5.9
63 3 0 4 33.247 66.493 1.405 27.6 4.0 4.0 5.9
64 5 1 -3 33.318 66.637 1.40231 62.7 9.2 9.0 5.9
65 1 0 6 33.474 66.949 1.39654 136.9 20.0 19.7 5.9
66 5 0 0 33.518 67.036 1.39493 169.5 24.8 24.4 5.9
67 1 3 1 33.869 67.737 1.38219 44.6 6.5 6.4 5.9
68 2 3 -1 34.912 69.825 1.34589 21.9 3.2 3.1 5.9
69 3 1 4 35.196 70.393 1.33641 7.2 1.0 1.0 5.9
70 2 1 -7 35.245 70.49 1.3348 74.8 10.9 10.7 5.9
71 1 3 -3 35.705 71.41 1.31985 23.2 3.4 3.3 5.9
72 1 1 -7 35.8 71.601 1.3168 9.8 1.4 1.4 5.9
73 0 3 3 36.152 72.304 1.30572 14.1 2.1 2.0 5.9
74 2 3 1 36.493 72.986 1.29518 24.8 3.6 3.5 6.0
75 2 3 -3 36.726 73.451 1.28813 16.6 2.4 2.4 6.0
76 4 1 3 37.372 74.745 1.26901 26.5 3.9 3.8 6.0
77 1 3 3 38.046 76.093 1.24985 24.0 3.5 3.4 6.0
78 3 3 -1 38.175 76.35 1.24628 19.2 2.8 2.7 6.0
79 3 3 -2 38.261 76.521 1.24391 80.6 11.8 11.4 6.0
80 2 3 2 38.519 77.037 1.23687 51.0 7.5 7.2 6.0
81 2 0 -8 38.859 77.717 1.22773 12.9 1.9 1.8 6.0
82 6 0 -4 38.914 77.827 1.22627 7.7 1.1 1.1 6.0
83 4 0 4 39.937 79.874 1.19991 8.2 1.2 1.1 6.0
84 3 1 5 40.108 80.215 1.19567 16.9 2.5 2.4 6.0
85 6 1 -3 40.18 80.361 1.19387 14.3 2.1 2.0 6.0
86 2 1 -8 40.703 81.405 1.18117 14.1 2.1 2.0 6.1
87 6 1 -4 40.757 81.514 1.17987 19.1 2.8 2.7 6.1
88 4 0 -8 41.289 82.578 1.16735 17.1 2.5 2.4 6.1
89 4 1 4 41.77 83.54 1.15634 15.9 2.3 2.2 6.1
90 0 0 8 42.098 84.195 1.14899 9.3 1.4 1.3 6.1
91 4 3 -1 42.754 85.508 1.13468 20.1 2.9 2.8 6.1
92 6 1 0 43.322 86.645 1.12269 9.9 1.5 1.4 6.1
93 3 3 -5 43.4 86.801 1.12107 17.4 2.5 2.4 6.1
94 6 1 -6 44.325 88.65 1.1024 11.5 1.7 1.6 6.2
95 5 0 -8 44.593 89.185 1.09717 7.2 1.0 1.0 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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