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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CARBONATE_CHLORIDE_CU_K_NA
1, DF
K(5)Na(2)Cu''(24)[CO(3)](16)Cl(3)(OH)(20).12H(2)O
Cubic F 23 Z = 2
R =0.043 NR =409
24 .9 .1904
Ref.Str.:
E. Sokolova, F.C. Hawthorne (2003)
* Canad. Mineral., 41, 929-936
Reserv:
There are U(ij) in the article. A museum specimen labled
Johanngeorstadt Saxony, Germany. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 15.4633 alpha = 90.0
b = 15.4633 beta = 90.0
c = 15.4633 gamma = 90.0
Unit cell volume (cub. angs.) = 3697.49
Molar volume ( cub.cm/mol.) = 1113.57
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9267 0.9268 0.7854 0.0 Cu = 1.00
2 0.25 0.25 0.25 0.0 Na = 1.00
3 0.3838 0.6162 0.6162 0.0 K = 0.62, K = 0.0
4 0.0923 0.9077 0.9077 0.0 C = 1.00
5 0.8662 0.8662 0.6339 0.0 C = 1.00
6 0.5 0.5 0.5 0.0 Cl = 1.00
7 0.75 0.75 0.75 0.0 Cl = 1.00
8 0.8746 0.0235 0.8752 0.0 O = 1.00
9 0.8526 0.8141 0.5739 0.0 O = 0.5 , O = 0.0
10 0.8134 0.8531 0.5745 0.0 O = 0.5 , O = 0.0
11 0.8527 0.8527 0.8527 0.0 O = 1.00
12 0.9801 0.0205 0.725 0.0 O = 1.00
13 0.0939 0.25 0.25 0.0 O = 1.00
14 0.816 0.816 0.816 0.0 H = 1.00
15 0.0 0.0 0.667 0.0 H = 1.00
16 0.06 0.21 0.22 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9267 0.9268 0.7854
2 2 0.25 0.25 0.25
3 3 0.3838 0.6162 0.6162
4 4 0.0923 0.9077 0.9077
5 5 0.8662 0.8662 0.6339
6 6 0.5 0.5 0.5
7 7 0.75 0.75 0.75
8 8 0.8746 0.0235 0.8752
9 9 0.8526 0.8141 0.5739
10 10 0.8134 0.8531 0.5745
11 11 0.8527 0.8527 0.8527
12 12 0.9801 0.0205 0.725
13 13 0.0939 0.25 0.25
14 14 0.816 0.816 0.816
15 15 0.0 0.0 0.667
16 16 0.06 0.21 0.22
17 1 0.0733 0.0732 0.7854
18 2 0.75 0.75 0.25
19 3 0.6162 0.3838 0.6162
20 4 0.9077 0.0923 0.9077
21 5 0.1338 0.1338 0.6339
22 7 0.25 0.25 0.75
23 8 0.1254 0.9765 0.8752
24 9 0.1474 0.1859 0.5739
25 10 0.1866 0.1469 0.5745
26 11 0.1473 0.1473 0.8527
27 12 0.0199 0.9795 0.725
28 13 0.9061 0.75 0.25
29 14 0.184 0.184 0.816
30 16 0.94 0.79 0.22
31 1 0.0733 0.9268 0.2146
32 2 0.75 0.25 0.75
33 3 0.6162 0.6162 0.3838
34 4 0.9077 0.9077 0.0923
35 5 0.1338 0.8662 0.3661
36 7 0.25 0.75 0.25
37 8 0.1254 0.0235 0.1248
38 9 0.1474 0.8141 0.4261
39 10 0.1866 0.8531 0.4255
40 11 0.1473 0.8527 0.1473
41 12 0.0199 0.0205 0.275
42 13 0.9061 0.25 0.75
43 14 0.184 0.816 0.184
44 15 0.0 0.0 0.333
45 16 0.94 0.21 0.78
46 1 0.9267 0.0732 0.2146
47 2 0.25 0.75 0.75
48 3 0.3838 0.3838 0.3838
49 4 0.0923 0.0923 0.0923
50 5 0.8662 0.1338 0.3661
51 7 0.75 0.25 0.25
52 8 0.8746 0.9765 0.1248
53 9 0.8526 0.1859 0.4261
54 10 0.8134 0.1469 0.4255
55 11 0.8527 0.1473 0.1473
56 12 0.9801 0.9795 0.275
57 13 0.0939 0.75 0.75
58 14 0.816 0.184 0.184
59 16 0.06 0.79 0.78
60 1 0.5733 0.5732 0.7854
61 3 0.1162 0.8838 0.6162
62 4 0.4077 0.5923 0.9077
63 5 0.6338 0.6338 0.6339
64 6 0.0 0.0 0.5
65 8 0.6254 0.4765 0.8752
66 9 0.6474 0.6859 0.5739
67 10 0.6866 0.6469 0.5745
68 11 0.6473 0.6473 0.8527
69 12 0.5199 0.4795 0.725
70 13 0.4061 0.25 0.25
71 14 0.684 0.684 0.816
72 15 0.5 0.5 0.667
73 16 0.44 0.29 0.22
74 1 0.4267 0.4268 0.7854
75 3 0.8838 0.1162 0.6162
76 4 0.5923 0.4077 0.9077
77 5 0.3662 0.3662 0.6339
78 8 0.3746 0.5235 0.8752
79 9 0.3526 0.3141 0.5739
80 10 0.3134 0.3531 0.5745
81 11 0.3527 0.3527 0.8527
82 12 0.4801 0.5205 0.725
83 13 0.5939 0.75 0.25
84 14 0.316 0.316 0.816
85 16 0.56 0.71 0.22
86 1 0.4267 0.5732 0.2146
87 3 0.8838 0.8838 0.3838
88 4 0.5923 0.5923 0.0923
89 5 0.3662 0.6338 0.3661
90 8 0.3746 0.4765 0.1248
91 9 0.3526 0.6859 0.4261
92 10 0.3134 0.6469 0.4255
93 11 0.3527 0.6473 0.1473
94 12 0.4801 0.4795 0.275
95 13 0.5939 0.25 0.75
96 14 0.316 0.684 0.184
97 15 0.5 0.5 0.333
98 16 0.56 0.29 0.78
99 1 0.5733 0.4268 0.2146
100 3 0.1162 0.1162 0.3838
101 4 0.4077 0.4077 0.0923
102 5 0.6338 0.3662 0.3661
103 8 0.6254 0.5235 0.1248
104 9 0.6474 0.3141 0.4261
105 10 0.6866 0.3531 0.4255
106 11 0.6473 0.3527 0.1473
107 12 0.5199 0.5205 0.275
108 13 0.4061 0.75 0.75
109 14 0.684 0.316 0.184
110 16 0.44 0.71 0.78
111 1 0.5733 0.0732 0.2854
112 3 0.1162 0.3838 0.1162
113 4 0.4077 0.0923 0.4077
114 5 0.6338 0.1338 0.1339
115 6 0.0 0.5 0.0
116 8 0.6254 0.9765 0.3752
117 9 0.6474 0.1859 0.0739
118 10 0.6866 0.1469 0.0745
119 11 0.6473 0.1473 0.3527
120 12 0.5199 0.9795 0.225
121 14 0.684 0.184 0.316
122 15 0.5 0.0 0.167
123 16 0.44 0.79 0.72
124 1 0.4267 0.9268 0.2854
125 3 0.8838 0.6162 0.1162
126 4 0.5923 0.9077 0.4077
127 5 0.3662 0.8662 0.1339
128 8 0.3746 0.0235 0.3752
129 9 0.3526 0.8141 0.0739
130 10 0.3134 0.8531 0.0745
131 11 0.3527 0.8527 0.3527
132 12 0.4801 0.0205 0.225
133 14 0.316 0.816 0.316
134 16 0.56 0.21 0.72
135 1 0.4267 0.0732 0.7146
136 3 0.8838 0.3838 0.8838
137 4 0.5923 0.0923 0.5923
138 5 0.3662 0.1338 0.8661
139 8 0.3746 0.9765 0.6248
140 9 0.3526 0.1859 0.9261
141 10 0.3134 0.1469 0.9255
142 11 0.3527 0.1473 0.6473
143 12 0.4801 0.9795 0.775
144 14 0.316 0.184 0.684
145 15 0.5 0.0 0.833
146 16 0.56 0.79 0.28
147 1 0.5733 0.9268 0.7146
148 3 0.1162 0.6162 0.8838
149 4 0.4077 0.9077 0.5923
150 5 0.6338 0.8662 0.8661
151 8 0.6254 0.0235 0.6248
152 9 0.6474 0.8141 0.9261
153 10 0.6866 0.8531 0.9255
154 11 0.6473 0.8527 0.6473
155 12 0.5199 0.0205 0.775
156 14 0.684 0.816 0.684
157 16 0.44 0.21 0.28
158 1 0.9267 0.4268 0.2854
159 3 0.3838 0.1162 0.1162
160 4 0.0923 0.4077 0.4077
161 5 0.8662 0.3662 0.1339
162 6 0.5 0.0 0.0
163 8 0.8746 0.5235 0.3752
164 9 0.8526 0.3141 0.0739
165 10 0.8134 0.3531 0.0745
166 11 0.8527 0.3527 0.3527
167 12 0.9801 0.5205 0.225
168 14 0.816 0.316 0.316
169 15 0.0 0.5 0.167
170 16 0.06 0.71 0.72
171 1 0.0733 0.5732 0.2854
172 3 0.6162 0.8838 0.1162
173 4 0.9077 0.5923 0.4077
174 5 0.1338 0.6338 0.1339
175 8 0.1254 0.4765 0.3752
176 9 0.1474 0.6859 0.0739
177 10 0.1866 0.6469 0.0745
178 11 0.1473 0.6473 0.3527
179 12 0.0199 0.4795 0.225
180 14 0.184 0.684 0.316
181 16 0.94 0.29 0.72
182 1 0.0733 0.4268 0.7146
183 3 0.6162 0.1162 0.8838
184 4 0.9077 0.4077 0.5923
185 5 0.1338 0.3662 0.8661
186 8 0.1254 0.5235 0.6248
187 9 0.1474 0.3141 0.9261
188 10 0.1866 0.3531 0.9255
189 11 0.1473 0.3527 0.6473
190 12 0.0199 0.5205 0.775
191 14 0.184 0.316 0.684
192 15 0.0 0.5 0.833
193 16 0.94 0.71 0.28
194 1 0.9267 0.5732 0.7146
195 3 0.3838 0.8838 0.8838
196 4 0.0923 0.5923 0.5923
197 5 0.8662 0.6338 0.8661
198 8 0.8746 0.4765 0.6248
199 9 0.8526 0.6859 0.9261
200 10 0.8134 0.6469 0.9255
201 11 0.8527 0.6473 0.6473
202 12 0.9801 0.4795 0.775
203 14 0.816 0.684 0.684
204 16 0.06 0.29 0.28
205 1 0.9268 0.7854 0.9267
206 1 0.7854 0.9267 0.9268
207 8 0.0235 0.8752 0.8746
208 8 0.8752 0.8746 0.0235
209 9 0.8141 0.5739 0.8526
210 9 0.5739 0.8526 0.8141
211 10 0.8531 0.5745 0.8134
212 10 0.5745 0.8134 0.8531
213 12 0.0205 0.725 0.9801
214 12 0.725 0.9801 0.0205
215 13 0.25 0.25 0.0939
216 13 0.25 0.0939 0.25
217 15 0.0 0.667 0.0
218 15 0.667 0.0 0.0
219 16 0.21 0.22 0.06
220 16 0.22 0.06 0.21
221 1 0.0732 0.7854 0.0733
222 1 0.7854 0.0733 0.0732
223 8 0.9765 0.8752 0.1254
224 8 0.8752 0.1254 0.9765
225 9 0.1859 0.5739 0.1474
226 9 0.5739 0.1474 0.1859
227 10 0.1469 0.5745 0.1866
228 10 0.5745 0.1866 0.1469
229 12 0.9795 0.725 0.0199
230 12 0.725 0.0199 0.9795
231 13 0.75 0.25 0.9061
232 13 0.25 0.9061 0.75
233 16 0.79 0.22 0.94
234 16 0.22 0.94 0.79
235 1 0.9268 0.2146 0.0733
236 1 0.2146 0.0733 0.9268
237 8 0.0235 0.1248 0.1254
238 8 0.1248 0.1254 0.0235
239 9 0.8141 0.4261 0.1474
240 9 0.4261 0.1474 0.8141
241 10 0.8531 0.4255 0.1866
242 10 0.4255 0.1866 0.8531
243 12 0.0205 0.275 0.0199
244 12 0.275 0.0199 0.0205
245 13 0.25 0.75 0.9061
246 13 0.75 0.9061 0.25
247 15 0.0 0.333 0.0
248 15 0.333 0.0 0.0
249 16 0.21 0.78 0.94
250 16 0.78 0.94 0.21
251 1 0.0732 0.2146 0.9267
252 1 0.2146 0.9267 0.0732
253 8 0.9765 0.1248 0.8746
254 8 0.1248 0.8746 0.9765
255 9 0.1859 0.4261 0.8526
256 9 0.4261 0.8526 0.1859
257 10 0.1469 0.4255 0.8134
258 10 0.4255 0.8134 0.1469
259 12 0.9795 0.275 0.9801
260 12 0.275 0.9801 0.9795
261 13 0.75 0.75 0.0939
262 13 0.75 0.0939 0.75
263 16 0.79 0.78 0.06
264 16 0.78 0.06 0.79
265 1 0.5732 0.7854 0.5733
266 1 0.7854 0.5733 0.5732
267 8 0.4765 0.8752 0.6254
268 8 0.8752 0.6254 0.4765
269 9 0.6859 0.5739 0.6474
270 9 0.5739 0.6474 0.6859
271 10 0.6469 0.5745 0.6866
272 10 0.5745 0.6866 0.6469
273 12 0.4795 0.725 0.5199
274 12 0.725 0.5199 0.4795
275 13 0.25 0.25 0.4061
276 13 0.25 0.4061 0.25
277 15 0.5 0.667 0.5
278 15 0.667 0.5 0.5
279 16 0.29 0.22 0.44
280 16 0.22 0.44 0.29
281 1 0.4268 0.7854 0.4267
282 1 0.7854 0.4267 0.4268
283 8 0.5235 0.8752 0.3746
284 8 0.8752 0.3746 0.5235
285 9 0.3141 0.5739 0.3526
286 9 0.5739 0.3526 0.3141
287 10 0.3531 0.5745 0.3134
288 10 0.5745 0.3134 0.3531
289 12 0.5205 0.725 0.4801
290 12 0.725 0.4801 0.5205
291 13 0.75 0.25 0.5939
292 13 0.25 0.5939 0.75
293 16 0.71 0.22 0.56
294 16 0.22 0.56 0.71
295 1 0.5732 0.2146 0.4267
296 1 0.2146 0.4267 0.5732
297 8 0.4765 0.1248 0.3746
298 8 0.1248 0.3746 0.4765
299 9 0.6859 0.4261 0.3526
300 9 0.4261 0.3526 0.6859
301 10 0.6469 0.4255 0.3134
302 10 0.4255 0.3134 0.6469
303 12 0.4795 0.275 0.4801
304 12 0.275 0.4801 0.4795
305 13 0.25 0.75 0.5939
306 13 0.75 0.5939 0.25
307 15 0.5 0.333 0.5
308 15 0.333 0.5 0.5
309 16 0.29 0.78 0.56
310 16 0.78 0.56 0.29
311 1 0.4268 0.2146 0.5733
312 1 0.2146 0.5733 0.4268
313 8 0.5235 0.1248 0.6254
314 8 0.1248 0.6254 0.5235
315 9 0.3141 0.4261 0.6474
316 9 0.4261 0.6474 0.3141
317 10 0.3531 0.4255 0.6866
318 10 0.4255 0.6866 0.3531
319 12 0.5205 0.275 0.5199
320 12 0.275 0.5199 0.5205
321 13 0.75 0.75 0.4061
322 13 0.75 0.4061 0.75
323 16 0.71 0.78 0.44
324 16 0.78 0.44 0.71
325 1 0.0732 0.2854 0.5733
326 1 0.2854 0.5733 0.0732
327 8 0.9765 0.3752 0.6254
328 8 0.3752 0.6254 0.9765
329 9 0.1859 0.0739 0.6474
330 9 0.0739 0.6474 0.1859
331 10 0.1469 0.0745 0.6866
332 10 0.0745 0.6866 0.1469
333 12 0.9795 0.225 0.5199
334 12 0.225 0.5199 0.9795
335 15 0.0 0.167 0.5
336 15 0.167 0.5 0.0
337 16 0.79 0.72 0.44
338 16 0.72 0.44 0.79
339 1 0.9268 0.2854 0.4267
340 1 0.2854 0.4267 0.9268
341 8 0.0235 0.3752 0.3746
342 8 0.3752 0.3746 0.0235
343 9 0.8141 0.0739 0.3526
344 9 0.0739 0.3526 0.8141
345 10 0.8531 0.0745 0.3134
346 10 0.0745 0.3134 0.8531
347 12 0.0205 0.225 0.4801
348 12 0.225 0.4801 0.0205
349 16 0.21 0.72 0.56
350 16 0.72 0.56 0.21
351 1 0.0732 0.7146 0.4267
352 1 0.7146 0.4267 0.0732
353 8 0.9765 0.6248 0.3746
354 8 0.6248 0.3746 0.9765
355 9 0.1859 0.9261 0.3526
356 9 0.9261 0.3526 0.1859
357 10 0.1469 0.9255 0.3134
358 10 0.9255 0.3134 0.1469
359 12 0.9795 0.775 0.4801
360 12 0.775 0.4801 0.9795
361 15 0.0 0.833 0.5
362 15 0.833 0.5 0.0
363 16 0.79 0.28 0.56
364 16 0.28 0.56 0.79
365 1 0.9268 0.7146 0.5733
366 1 0.7146 0.5733 0.9268
367 8 0.0235 0.6248 0.6254
368 8 0.6248 0.6254 0.0235
369 9 0.8141 0.9261 0.6474
370 9 0.9261 0.6474 0.8141
371 10 0.8531 0.9255 0.6866
372 10 0.9255 0.6866 0.8531
373 12 0.0205 0.775 0.5199
374 12 0.775 0.5199 0.0205
375 16 0.21 0.28 0.44
376 16 0.28 0.44 0.21
377 1 0.4268 0.2854 0.9267
378 1 0.2854 0.9267 0.4268
379 8 0.5235 0.3752 0.8746
380 8 0.3752 0.8746 0.5235
381 9 0.3141 0.0739 0.8526
382 9 0.0739 0.8526 0.3141
383 10 0.3531 0.0745 0.8134
384 10 0.0745 0.8134 0.3531
385 12 0.5205 0.225 0.9801
386 12 0.225 0.9801 0.5205
387 15 0.5 0.167 0.0
388 15 0.167 0.0 0.5
389 16 0.71 0.72 0.06
390 16 0.72 0.06 0.71
391 1 0.5732 0.2854 0.0733
392 1 0.2854 0.0733 0.5732
393 8 0.4765 0.3752 0.1254
394 8 0.3752 0.1254 0.4765
395 9 0.6859 0.0739 0.1474
396 9 0.0739 0.1474 0.6859
397 10 0.6469 0.0745 0.1866
398 10 0.0745 0.1866 0.6469
399 12 0.4795 0.225 0.0199
400 12 0.225 0.0199 0.4795
401 16 0.29 0.72 0.94
402 16 0.72 0.94 0.29
403 1 0.4268 0.7146 0.0733
404 1 0.7146 0.0733 0.4268
405 8 0.5235 0.6248 0.1254
406 8 0.6248 0.1254 0.5235
407 9 0.3141 0.9261 0.1474
408 9 0.9261 0.1474 0.3141
409 10 0.3531 0.9255 0.1866
410 10 0.9255 0.1866 0.3531
411 12 0.5205 0.775 0.0199
412 12 0.775 0.0199 0.5205
413 15 0.5 0.833 0.0
414 15 0.833 0.0 0.5
415 16 0.71 0.28 0.94
416 16 0.28 0.94 0.71
417 1 0.5732 0.7146 0.9267
418 1 0.7146 0.9267 0.5732
419 8 0.4765 0.6248 0.8746
420 8 0.6248 0.8746 0.4765
421 9 0.6859 0.9261 0.8526
422 9 0.9261 0.8526 0.6859
423 10 0.6469 0.9255 0.8134
424 10 0.9255 0.8134 0.6469
425 12 0.4795 0.775 0.9801
426 12 0.775 0.9801 0.4795
427 16 0.29 0.28 0.06
428 16 0.28 0.06 0.29
X-ray density (g/cm cub.) = 3.25
MU (1/cm) = 128.292 Mass attenuation coefficient (cm**2/g) = 39.504
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.348 9
2.1939 8
1.9249 11
1.9114 12
1.9009 12
2.1863 8
2.7542 9
1.9052 10
1.9193 9
2.768 10
2 Na 3.348 6
2.4138 13
2.4138 13
2.4138 13
2.4138 13
2.4138 13
2.4138 13
3 K ,K 3.768 16
3.1122 6
3.4246 12
2.6903 12
3.1679 9
3.179 10
2.9462 13
3.1679 9
3.179 10
2.6903 12
3.4246 12
2.9462 13
3.4246 12
2.9462 13
3.1679 9
3.179 10
2.6903 12
4 C 2.412 3
1.2831 8
1.2831 8
1.2831 8
5 C 2.412 6
1.2466 9
1.2455 10
1.2452 9
1.2434 10
1.2445 9
1.2441 10
6 Cl 4.344 36
3.8425 9
3.8488 10
3.5072 12
3.8425 9
3.8488 10
3.5072 12
3.8425 9
3.8488 10
3.5072 12
3.8425 9
3.8488 10
3.5072 12
3.8425 9
3.8425 9
3.8488 10
3.8488 10
3.5072 12
3.5072 12
3.8425 9
3.8425 9
3.8488 10
3.8488 10
3.5072 12
3.5072 12
3.8425 9
3.8425 9
3.8488 10
3.8488 10
3.5072 12
3.5072 12
3.8425 9
3.8425 9
3.8488 10
3.8488 10
3.5072 12
3.5072 12
7 Cl 4.344 28
3.3038 9
3.2966 10
2.7506 11
3.3038 9
3.2966 10
2.7506 11
3.3038 9
3.2966 10
2.7506 11
3.3038 9
3.2966 10
2.7506 11
3.3038 9
3.3038 9
3.2966 10
3.2966 10
3.3038 9
3.3038 9
3.2966 10
3.2966 10
3.3038 9
3.3038 9
3.2966 10
3.2966 10
3.3038 9
3.3038 9
3.2966 10
3.2966 10
8 O 3.804 12
2.6854 11
2.8387 12
3.3024 12
3.2497 8
3.2497 8
3.2939 12
2.2219 8
2.8206 12
2.2219 8
2.9403 13
3.3034 10
3.3022 9
9 O ,O 3.804 16
3.3038 7
0.8551 10
3.7414 9
3.6433 10
3.4238 11
2.818 11
3.3022 8
3.1988 13
2.514 12
2.1554 9
2.4504 10
2.7935 12
3.4999 12
2.1554 9
1.5953 10
3.1874 12
10 O ,O 3.804 16
3.2966 7
0.8551 9
3.6433 9
3.7432 10
2.8043 11
3.4299 11
3.2068 13
3.1916 12
1.5953 9
2.1529 10
3.5252 12
2.7753 12
3.3034 8
2.4504 9
2.1529 10
2.5233 12
11 O 3.804 19
2.7506 7
2.6854 8
3.7985 12
3.4238 9
2.8043 10
2.818 9
3.4299 10
2.6854 8
2.6854 8
3.7985 12
3.7985 12
3.4238 9
3.4238 9
2.8043 10
2.8043 10
2.818 9
2.818 9
3.4299 10
3.4299 10
12 O 3.804 17
2.8387 8
3.3024 8
3.7985 11
0.8836 12
3.7487 13
3.5072 6
3.2939 8
2.8206 8
3.7547 13
3.4999 9
2.7753 10
3.1874 9
2.5233 10
2.514 9
3.1916 10
2.7935 9
3.5252 10
13 O 3.804 14
3.7487 12
3.7487 12
3.4137 13
3.4137 13
2.9403 8
3.7547 12
3.4137 13
3.4137 13
2.9403 8
3.7547 12
3.1988 9
3.2068 10
3.1988 9
3.2068 10
14 H 2.172 2
1.7677 7
0.9829 11
15 H 2.172 2
0.9998 12
0.9998 12
16 H 2.172 2
0.9341 13
2.048 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 1 1 4.95 9.899 0.056 265.69 8 332.9 1723.3
2 2 0 0 5.718 11.435 0.065 198.53 6 178.0 276.2
3 2 2 0 8.1 16.199 0.091 97.81 12 247.4 525.4
4 1 1 3 9.51 19.019 0.107 70.35 24 306.2 1157.9
5 2 2 2 9.937 19.873 0.112 64.25 8 654.4 1610.1
6 4 0 0 11.493 22.987 0.129 47.49 6 62.5 8.1
7 3 3 1 12.541 25.081 0.141 39.55 24 183.5 233.7
8 2 4 0 12.872 25.744 0.145 37.44 12 144.4 68.5
9 4 2 0 12.872 25.744 0.145 37.44 12 148.0 72.0
10 2 2 4 14.125 28.25 0.158 30.75 24 184.2 183.1
11 1 1 5 15.001 30.002 0.168 27.04 24 116.5 64.4
12 3 3 3 15.001 30.002 0.168 27.04 8 1254.6 2490.7
13 4 4 0 16.367 32.734 0.183 22.41 12 488.2 468.9
14 1 3 5 17.14 34.279 0.191 20.28 24 134.0 63.9
15 5 3 1 17.14 34.279 0.191 20.28 24 127.2 57.6
16 4 4 2 17.39 34.781 0.194 19.64 24 228.6 180.2
17 6 0 0 17.39 34.781 0.194 19.64 6 769.0 509.9
18 2 6 0 18.364 36.727 0.205 17.43 12 210.0 67.5
19 6 2 0 18.364 36.727 0.205 17.43 12 209.4 67.1
20 3 3 5 19.065 38.131 0.212 16.05 24 289.9 236.8
21 2 2 6 19.295 38.589 0.214 15.63 24 186.2 95.1
22 4 4 4 20.189 40.378 0.224 14.14 8 1025.4 869.7
23 1 1 7 20.839 41.677 0.231 13.17 24 377.9 330.2
24 5 5 1 20.839 41.677 0.231 13.17 24 604.3 844.4
25 4 6 0 21.052 42.103 0.233 12.88 12 179.5 36.4
26 6 4 0 21.052 42.103 0.233 12.88 12 176.1 35.1
27 2 4 6 21.887 43.773 0.242 11.8 24 318.3 209.8
28 6 4 2 21.887 43.773 0.242 11.8 24 314.6 205.0
29 1 3 7 22.496 44.993 0.248 11.09 24 148.0 42.6
30 5 5 3 22.496 44.993 0.248 11.09 24 224.0 97.7
31 7 3 1 22.496 44.993 0.248 11.09 24 148.0 42.6
32 8 0 0 23.485 46.97 0.259 10.06 6 131.4 7.6
33 3 3 7 24.063 48.126 0.265 9.52 24 228.0 86.9
34 2 8 0 24.253 48.507 0.267 9.35 12 104.1 8.9
35 4 4 6 24.253 48.507 0.267 9.35 24 199.2 65.2
36 8 2 0 24.253 48.507 0.267 9.35 12 114.1 10.7
37 2 2 8 25.004 50.008 0.274 8.73 24 492.8 372.0
38 6 6 0 25.004 50.008 0.274 8.73 12 690.5 365.3
39 1 5 7 25.556 51.112 0.28 8.3 24 34.9 1.8
40 5 5 5 25.556 51.112 0.28 8.3 8 389.9 73.9
41 7 5 1 25.556 51.112 0.28 8.3 24 28.8 1.2
42 6 6 2 25.738 51.477 0.282 8.17 24 521.4 390.0
43 4 8 0 26.458 52.916 0.289 7.67 12 30.6 0.6
44 8 4 0 26.458 52.916 0.289 7.67 12 33.7 0.8
45 1 1 9 26.989 53.978 0.295 7.33 24 331.6 141.6
46 3 5 7 26.989 53.978 0.295 7.33 24 281.5 102.0
47 7 5 3 26.989 53.978 0.295 7.33 24 278.9 100.1
48 2 4 8 27.165 54.329 0.296 7.23 24 331.0 139.0
49 8 4 2 27.165 54.329 0.296 7.23 24 335.2 142.5
50 6 6 4 27.859 55.717 0.303 6.82 24 309.7 114.9
51 1 3 9 28.372 56.743 0.308 6.55 24 326.8 122.7
52 9 3 1 28.372 56.743 0.308 6.55 24 329.7 125.0
53 4 4 8 29.214 58.428 0.317 6.13 24 254.9 69.9
54 3 3 9 29.712 59.424 0.322 5.9 24 382.5 151.5
55 5 5 7 29.712 59.424 0.322 5.9 24 176.1 32.1
56 7 7 1 29.712 59.424 0.322 5.9 24 795.4 655.2
57 6 8 0 29.877 59.753 0.323 5.83 12 327.8 55.0
58 8 6 0 29.877 59.753 0.323 5.83 12 326.5 54.5
59 10 0 0 29.877 59.753 0.323 5.83 6 101.9 2.7
60 2 6 8 30.531 61.061 0.33 5.55 24 193.6 36.5
61 2 10 0 30.531 61.061 0.33 5.55 12 271.7 36.0
62 8 6 2 30.531 61.061 0.33 5.55 24 190.9 35.5
63 10 2 0 30.531 61.061 0.33 5.55 12 271.6 36.0
64 1 5 9 31.016 62.032 0.334 5.36 24 456.8 196.4
65 7 7 3 31.016 62.032 0.334 5.36 24 101.7 9.7
66 9 5 1 31.016 62.032 0.334 5.36 24 463.1 201.8
67 2 2 10 31.177 62.353 0.336 5.3 24 112.0 11.7
68 6 6 6 31.177 62.353 0.336 5.3 8 447.7 62.2
69 3 5 9 32.289 64.578 0.347 4.91 24 317.6 86.9
70 9 5 3 32.289 64.578 0.347 4.91 24 313.6 84.8
71 4 6 8 32.446 64.892 0.348 4.86 24 228.2 44.4
72 4 10 0 32.446 64.892 0.348 4.86 12 66.2 1.9
73 8 6 4 32.446 64.892 0.348 4.86 24 230.6 45.3
74 10 4 0 32.446 64.892 0.348 4.86 12 69.0 2.0
75 2 4 10 33.071 66.142 0.354 4.66 24 243.3 48.5
76 10 4 2 33.071 66.142 0.354 4.66 24 241.6 47.8
77 1 1 11 33.536 67.072 0.359 4.53 24 382.5 116.3
78 7 7 5 33.536 67.072 0.359 4.53 24 113.5 10.2
79 8 8 0 34.303 68.607 0.366 4.32 12 711.8 192.0
80 1 3 11 34.76 69.52 0.37 4.2 24 185.0 25.2
81 1 7 9 34.76 69.52 0.37 4.2 24 129.5 12.4
82 5 5 9 34.76 69.52 0.37 4.2 24 213.7 33.7
83 9 7 1 34.76 69.52 0.37 4.2 24 131.0 12.7
84 11 3 1 34.76 69.52 0.37 4.2 24 183.2 24.8
85 4 4 10 34.912 69.823 0.371 4.17 24 702.5 360.9
86 8 8 2 34.912 69.823 0.371 4.17 24 328.4 78.9
87 6 6 8 35.515 71.03 0.377 4.03 24 220.1 34.2
88 6 10 0 35.515 71.03 0.377 4.03 12 95.2 3.2
89 10 6 0 35.515 71.03 0.377 4.03 12 96.1 3.3
90 3 3 11 35.965 71.93 0.381 3.93 24 535.5 197.7
91 3 7 9 35.965 71.93 0.381 3.93 24 131.3 11.9
92 9 7 3 35.965 71.93 0.381 3.93 24 130.3 11.7
93 2 6 10 36.114 72.229 0.383 3.9 24 282.7 54.6
94 10 6 2 36.114 72.229 0.383 3.9 24 281.8 54.3
95 8 8 4 36.71 73.419 0.388 3.78 24 118.7 9.3
96 12 0 0 36.71 73.419 0.388 3.78 6 183.0 5.6
97 1 5 11 37.154 74.307 0.392 3.69 24 199.7 25.8
98 7 7 7 37.154 74.307 0.392 3.69 8 881.5 167.8
99 11 5 1 37.154 74.307 0.392 3.69 24 199.1 25.7
100 2 12 0 37.301 74.603 0.393 3.66 12 357.9 41.2
101 12 2 0 37.301 74.603 0.393 3.66 12 349.2 39.2
102 2 2 12 37.89 75.779 0.399 3.56 24 340.5 72.5
103 4 6 10 37.89 75.779 0.399 3.56 24 239.3 35.8
104 10 6 4 37.89 75.779 0.399 3.56 24 239.1 35.7
105 3 5 11 38.329 76.657 0.403 3.49 24 349.6 74.9
106 5 7 9 38.329 76.657 0.403 3.49 24 206.2 26.1
107 9 7 5 38.329 76.657 0.403 3.49 24 202.7 25.2
108 11 5 3 38.329 76.657 0.403 3.49 24 348.9 74.6
109 4 12 0 39.057 78.114 0.409 3.38 12 321.2 30.6
110 12 4 0 39.057 78.114 0.409 3.38 12 322.0 30.8
111 9 9 1 39.492 78.985 0.413 3.32 24 422.5 104.1
112 2 4 12 39.637 79.274 0.414 3.3 24 220.0 28.0
113 8 8 6 39.637 79.274 0.414 3.3 24 190.7 21.1
114 8 10 0 39.637 79.274 0.414 3.3 12 83.4 2.0
115 10 8 0 39.637 79.274 0.414 3.3 12 80.5 1.9
116 12 4 2 39.637 79.274 0.414 3.3 24 213.2 26.3
117 2 8 10 40.215 80.43 0.419 3.23 24 134.2 10.2
118 10 8 2 40.215 80.43 0.419 3.23 24 132.9 10.0
119 1 1 13 40.647 81.294 0.423 3.18 24 253.1 35.7
120 1 7 11 40.647 81.294 0.423 3.18 24 13.5 0.1
121 5 5 11 40.647 81.294 0.423 3.18 24 223.1 27.8
122 9 9 3 40.647 81.294 0.423 3.18 24 117.6 7.7
123 11 7 1 40.647 81.294 0.423 3.18 24 12.5 0.1
124 6 6 10 40.791 81.581 0.424 3.16 24 110.9 6.8
125 4 4 12 41.365 82.729 0.429 3.1 24 116.3 7.4
126 1 3 13 41.794 83.589 0.433 3.06 24 316.1 53.6
127 3 7 11 41.794 83.589 0.433 3.06 24 84.8 3.9
128 7 7 9 41.794 83.589 0.433 3.06 24 105.0 5.9
129 11 7 3 41.794 83.589 0.433 3.06 24 85.1 3.9
130 13 3 1 41.794 83.589 0.433 3.06 24 313.5 52.7
131 4 8 10 41.937 83.875 0.434 3.04 24 60.4 1.9
132 6 12 0 41.937 83.875 0.434 3.04 12 94.1 2.4
133 10 8 4 41.937 83.875 0.434 3.04 24 63.3 2.1
134 12 6 0 41.937 83.875 0.434 3.04 12 93.3 2.3
135 2 6 12 42.509 85.017 0.439 2.99 24 400.2 84.2
136 12 6 2 42.509 85.017 0.439 2.99 24 401.8 84.8
137 3 3 13 42.937 85.873 0.442 2.96 24 112.0 6.5
138 9 9 5 42.937 85.873 0.442 2.96 24 299.5 46.6
139 8 8 8 43.649 87.297 0.448 2.91 8 290.5 14.4
140 1 5 13 44.076 88.151 0.452 2.88 24 147.3 11.0
141 5 7 11 44.076 88.151 0.452 2.88 24 156.1 12.3
142 11 7 5 44.076 88.151 0.452 2.88 24 158.1 12.6
143 13 5 1 44.076 88.151 0.452 2.88 24 145.8 10.7
144 4 6 12 44.218 88.436 0.453 2.87 24 257.4 33.4
145 12 6 4 44.218 88.436 0.453 2.87 24 258.4 33.6
146 14 0 0 44.218 88.436 0.453 2.87 6 762.0 73.2
147 2 14 0 44.787 89.573 0.457 2.84 12 160.6 6.4
148 6 8 10 44.787 89.573 0.457 2.84 24 354.3 62.6
149 10 8 6 44.787 89.573 0.457 2.84 24 348.5 60.5
150 10 10 0 44.787 89.573 0.457 2.84 12 105.6 2.8
151 14 2 0 44.787 89.573 0.457 2.84 12 165.4 6.8
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 1 1 4.95 9.899 8.92774 1723.3 67.4 68.4 5.6
2 2 0 0 5.718 11.435 7.73165 276.2 10.8 10.9 5.6
3 2 2 0 8.1 16.199 5.4671 525.4 20.6 20.8 5.6
4 1 1 3 9.51 19.019 4.66236 1157.9 45.3 45.7 5.6
5 2 2 2 9.937 19.873 4.46387 1610.1 63.0 63.5 5.6
6 3 3 1 12.541 25.081 3.54752 233.7 9.1 9.2 5.6
7 4 2 0 12.872 25.744 3.4577 140.5 5.5 5.5 5.6
8 2 2 4 14.125 28.25 3.15643 183.1 7.2 7.2 5.6
9 3 3 3 15.001 30.002 2.97591 2555.1 100.0 100.0 5.6
10 4 4 0 16.367 32.734 2.73355 468.9 18.4 18.3 5.6
11 1 3 5 17.14 34.279 2.61377 121.5 4.8 4.7 5.7
12 6 0 0 17.39 34.781 2.57722 690.1 27.0 26.9 5.7
13 2 6 0 18.364 36.727 2.44496 134.6 5.3 5.2 5.7
14 3 3 5 19.065 38.131 2.35813 236.8 9.3 9.2 5.7
15 2 2 6 19.295 38.589 2.33118 95.1 3.7 3.7 5.7
16 4 4 4 20.189 40.378 2.23194 869.7 34.0 33.7 5.7
17 5 5 1 20.839 41.677 2.1653 1174.5 46.0 45.5 5.7
18 4 6 0 21.052 42.103 2.14437 71.5 2.8 2.8 5.7
19 2 4 6 21.887 43.773 2.06637 414.8 16.2 16.0 5.7
20 5 5 3 22.496 44.993 2.01315 182.9 7.2 7.1 5.7
21 3 3 7 24.063 48.126 1.88914 86.9 3.4 3.3 5.7
22 8 2 0 24.253 48.507 1.8752 84.7 3.3 3.3 5.7
23 2 2 8 25.004 50.008 1.82237 737.3 28.9 28.3 5.7
24 5 5 5 25.556 51.112 1.78555 76.9 3.0 2.9 5.8
25 6 6 2 25.738 51.477 1.77376 390.0 15.3 14.9 5.8
26 1 1 9 26.989 53.978 1.69732 343.8 13.5 13.1 5.8
27 8 4 2 27.165 54.329 1.68718 281.5 11.0 10.7 5.8
28 6 6 4 27.859 55.717 1.64839 114.9 4.5 4.4 5.8
29 9 3 1 28.372 56.743 1.62099 247.7 9.7 9.4 5.8
30 4 4 8 29.214 58.428 1.57822 69.9 2.7 2.7 5.8
31 7 7 1 29.712 59.424 1.55412 838.9 32.8 31.8 5.8
32 6 8 0 29.877 59.753 1.54633 112.1 4.4 4.2 5.8
33 2 6 8 30.531 61.061 1.5163 144.0 5.6 5.4 5.8
34 9 5 1 31.016 62.032 1.49489 407.9 16.0 15.4 5.8
35 6 6 6 31.177 62.353 1.48796 73.8 2.9 2.8 5.8
36 3 5 9 32.289 64.578 1.44196 171.7 6.7 6.5 5.9
37 8 6 4 32.446 64.892 1.43573 93.7 3.7 3.5 5.9
38 2 4 10 33.071 66.142 1.4116 96.3 3.8 3.6 5.9
39 1 1 11 33.536 67.072 1.39428 126.5 5.0 4.7 5.9
40 8 8 0 34.303 68.607 1.36678 192.0 7.5 7.2 5.9
41 5 5 9 34.76 69.52 1.35103 108.7 4.3 4.1 5.9
42 4 4 10 34.912 69.823 1.34591 439.7 17.2 16.4 5.9
43 6 6 8 35.515 71.03 1.32597 40.7 1.6 1.5 5.9
44 3 3 11 35.965 71.93 1.31158 221.3 8.7 8.2 5.9
45 2 6 10 36.114 72.229 1.30689 109.0 4.3 4.0 5.9
46 7 7 7 37.154 74.307 1.27539 219.4 8.6 8.1 6.0
47 2 12 0 37.301 74.603 1.27108 80.4 3.1 3.0 6.0
48 2 2 12 37.89 75.779 1.25424 144.0 5.6 5.3 6.0
49 3 5 11 38.329 76.657 1.24204 200.8 7.9 7.4 6.0
50 12 4 0 39.057 78.114 1.22248 61.4 2.4 2.2 6.0
51 9 9 1 39.492 78.985 1.21118 104.1 4.1 3.8 6.0
52 2 4 12 39.637 79.274 1.20748 79.4 3.1 2.9 6.0
53 1 1 13 40.647 81.294 1.18251 71.4 2.8 2.6 6.1
54 1 3 13 41.794 83.589 1.15578 120.0 4.7 4.3 6.1
55 12 6 2 42.509 85.017 1.13997 169.0 6.6 6.1 6.1
56 9 9 5 42.937 85.873 1.13079 53.1 2.1 1.9 6.1
57 11 7 5 44.076 88.151 1.10735 46.7 1.8 1.7 6.2
58 14 0 0 44.218 88.436 1.10452 140.2 5.5 5.0 6.2
59 14 2 0 44.787 89.573 1.09342 139.1 5.4 5.0 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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