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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CLARINGBULLITE
1, DF
Cu(4)Cl[Cl(0.29)(OH)(0.71)](OH)(6)
Hexagonal P 6(3)/mmc Z = 2
R =0.034 NR =227
12 .1 .1996
Ref.Str.:
Burns P.C., Cooper M.A., Hawthorne F.C. (1995)
* Canad. Mineral., 33, 633-639
Reserv:
There are U(ij) in the article. D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.6733 alpha = 90.0
b = 6.6733 beta = 90.0
c = 9.185 gamma = 120.0
Unit cell volume (cub. angs.) = 354.23
Molar volume ( cub.cm/mol.) = 106.68
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.0 0.0 1.45 Cu = 0.67, Cu = 0.0
2 0.3711 0.7422 0.75 0.84 Cu = 0.67, Cu = 0.0
3 0.6667 0.3333 0.75 2.39 Cl = 1.00
4 0.0 0.0 0.75 4.36 Cl = 0.29, OH = 0.71
5 0.2017 0.7983 0.9082 1.05 O = 1.00
6 0.125 0.875 0.868 2.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.0 0.0
2 2 0.3711 0.7422 0.75
3 3 0.6667 0.3333 0.75
4 4 0.0 0.0 0.75
5 5 0.2017 0.7983 0.9082
6 6 0.125 0.875 0.868
7 1 0.0 0.5 0.0
8 1 0.5 0.5 0.0
9 2 0.2578 0.6289 0.75
10 2 0.3711 0.6289 0.75
11 5 0.2017 0.4034 0.9082
12 5 0.5966 0.7983 0.9082
13 6 0.125 0.25 0.868
14 6 0.75 0.875 0.868
15 1 0.5 0.0 0.5
16 2 0.6289 0.2578 0.25
17 3 0.3333 0.6667 0.25
18 4 0.0 0.0 0.25
19 5 0.7983 0.2017 0.4082
20 6 0.875 0.125 0.368
21 1 0.0 0.5 0.5
22 1 0.5 0.5 0.5
23 2 0.7422 0.3711 0.25
24 2 0.6289 0.3711 0.25
25 5 0.7983 0.5966 0.4082
26 5 0.4034 0.2017 0.4082
27 6 0.875 0.75 0.368
28 6 0.25 0.125 0.368
29 5 0.2017 0.7983 0.5918
30 6 0.125 0.875 0.632
31 5 0.2017 0.4034 0.5918
32 5 0.5966 0.7983 0.5918
33 6 0.125 0.25 0.632
34 6 0.75 0.875 0.632
35 5 0.7983 0.2017 0.0918
36 6 0.875 0.125 0.132
37 5 0.7983 0.5966 0.0918
38 5 0.4034 0.2017 0.0918
39 6 0.875 0.75 0.132
40 6 0.25 0.125 0.132
X-ray density (g/cm cub.) = 3.89
MU (1/cm) = 183.761 Mass attenuation coefficient (cm**2/g) = 47.21
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu ,Cu 3.348 6
2.9972 3
1.9509 5
1.9509 5
2.9972 3
1.9509 5
1.9509 5
2 Cu ,Cu 3.348 6
1.9881 5
2.4383 5
1.9882 5
1.9881 5
2.4383 5
1.9882 5
3 Cl 4.344 21
3.853 4
3.8524 4
3.853 4
3.6617 5
3.6617 5
3.6615 5
3.6621 5
3.6621 5
3.6615 5
3.4885 5
3.4888 5
3.4888 5
3.6617 5
3.6617 5
3.6615 5
3.6621 5
3.6621 5
3.6615 5
3.4885 5
3.4888 5
3.4888 5
4 Cl ,OH 4.344 15
3.853 3
3.8524 3
3.853 3
2.7471 5
2.7471 5
2.7471 5
3.9104 5
3.9104 5
3.9104 5
2.7471 5
2.7471 5
2.7471 5
3.9104 5
3.9104 5
3.9104 5
5 O 3.804 9
3.6617 3
3.6617 3
2.7471 4
2.6354 5
2.6354 5
3.4885 3
2.9061 5
2.8773 5
2.8773 5
6 H 2.172 2
1.8061 4
0.9604 5
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 7.659 15.319 0.087 109.63 6 81.8 3507.7
2 1 0 1 9.06 18.12 0.102 77.72 12 78.9 4625.9
3 0 0 2 9.656 19.311 0.109 68.17 2 15.1 24.6
4 1 0 2 12.371 24.741 0.139 40.71 12 8.9 30.8
5 1 1 0 13.347 26.695 0.15 34.68 6 75.5 945.7
6 2 0 0 15.46 30.92 0.173 25.35 6 26.9 87.4
7 2 0 1 16.227 32.455 0.181 22.83 12 14.5 46.0
8 1 0 3 16.542 33.083 0.185 21.9 12 24.1 122.1
9 1 1 2 16.58 33.16 0.185 21.79 12 150.2 4702.4
10 2 0 2 18.357 36.715 0.204 17.45 12 108.2 1954.2
11 0 0 4 19.6 39.2 0.218 15.1 2 160.7 621.7
12 2 1 0 20.649 41.297 0.229 13.44 12 27.6 98.0
13 1 0 4 21.159 42.318 0.234 12.73 12 67.6 556.9
14 2 1 1 21.252 42.504 0.235 12.61 24 30.5 224.1
15 2 0 3 21.503 43.005 0.238 12.28 12 84.1 829.5
16 2 1 2 22.985 45.97 0.253 10.56 24 14.6 42.9
17 3 0 0 23.569 47.138 0.26 9.98 6 22.0 23.2
18 1 1 4 24.03 48.06 0.264 9.55 12 77.7 551.4
19 3 0 1 24.114 48.228 0.265 9.48 12 9.3 7.9
20 2 0 4 25.37 50.741 0.278 8.44 12 63.4 324.1
21 2 1 3 25.67 51.34 0.281 8.22 24 27.9 122.4
22 3 0 2 25.697 51.393 0.281 8.2 12 104.4 854.9
23 1 0 5 26.103 52.206 0.286 7.91 12 55.6 234.1
24 2 2 0 27.497 54.995 0.3 7.03 6 155.2 809.1
25 3 0 3 28.191 56.383 0.307 6.64 12 38.5 94.0
26 3 1 0 28.722 57.444 0.312 6.37 12 40.4 99.4
27 2 1 4 29.124 58.248 0.316 6.17 24 65.9 512.8
28 3 1 1 29.198 58.395 0.317 6.14 24 15.9 29.8
29 2 2 2 29.421 58.843 0.319 6.03 12 24.6 34.8
30 2 0 5 29.793 59.587 0.323 5.86 12 33.7 63.7
31 0 0 6 30.21 60.421 0.327 5.68 2 64.3 37.5
32 3 1 2 30.597 61.193 0.33 5.53 24 20.0 42.1
33 1 0 6 31.368 62.736 0.338 5.23 12 15.8 12.4
34 3 0 4 31.462 62.923 0.339 5.2 12 51.1 129.5
35 4 0 0 32.218 64.435 0.346 4.93 6 40.3 38.3
36 4 0 1 32.663 65.325 0.35 4.79 12 10.9 5.4
37 3 1 3 32.85 65.699 0.352 4.73 24 18.5 31.0
38 2 1 5 33.222 66.444 0.356 4.62 24 25.1 55.8
39 1 1 6 33.615 67.23 0.359 4.5 12 92.6 369.4
40 4 0 2 33.979 67.959 0.363 4.4 12 88.1 326.8
41 2 0 6 34.71 69.42 0.37 4.22 12 102.9 427.0
42 2 2 4 34.799 69.599 0.37 4.19 12 98.3 387.7
43 3 0 5 35.408 70.817 0.376 4.05 12 0.5 0.0
44 3 2 0 35.519 71.038 0.377 4.02 12 46.6 83.7
45 3 1 4 35.878 71.756 0.38 3.95 24 22.1 36.7
46 3 2 1 35.944 71.888 0.381 3.93 24 9.8 7.2
47 4 0 3 36.123 72.245 0.383 3.89 12 11.2 4.7
48 1 0 7 37.012 74.024 0.391 3.72 12 54.3 104.8
49 3 2 2 37.207 74.414 0.393 3.68 24 13.0 11.8
50 4 1 0 37.646 75.292 0.396 3.6 12 3.4 0.4
51 2 1 6 37.911 75.823 0.399 3.56 24 11.7 9.3
52 4 1 1 38.062 76.124 0.4 3.53 24 23.9 38.5
53 4 0 4 39.042 78.084 0.409 3.38 12 35.3 40.3
54 3 2 3 39.28 78.559 0.411 3.35 24 23.6 35.6
55 4 1 2 39.301 78.602 0.411 3.35 24 42.8 117.1
56 3 1 5 39.626 79.253 0.414 3.3 24 15.6 15.4
57 3 0 6 39.994 79.987 0.417 3.26 12 56.0 97.5
58 2 0 7 40.145 80.291 0.419 3.24 12 17.4 9.4
59 4 1 3 41.343 82.687 0.429 3.1 24 4.6 1.2
60 5 0 0 41.791 83.583 0.433 3.06 6 27.5 11.0
61 3 2 4 42.134 84.267 0.435 3.03 24 22.4 29.1
62 0 0 8 42.137 84.274 0.435 3.03 2 125.0 75.3
63 5 0 1 42.196 84.393 0.436 3.02 12 3.7 0.4
64 4 0 5 42.709 85.418 0.44 2.98 12 4.1 0.5
65 2 2 6 43.071 86.142 0.443 2.95 12 0.2 0.0
66 1 0 8 43.158 86.316 0.444 2.94 12 45.6 58.6
67 2 1 7 43.221 86.442 0.445 2.94 24 22.4 28.2
68 5 0 2 43.409 86.818 0.446 2.92 12 24.0 16.1
69 3 3 0 43.833 87.667 0.45 2.9 6 11.7 1.9
70 3 1 6 44.09 88.181 0.452 2.88 24 5.0 1.4
71 4 1 4 44.174 88.348 0.452 2.87 24 4.4 1.1
72 4 2 0 44.851 89.703 0.458 2.84 12 56.4 86.4
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 0 7.659 15.319 5.77925 3507.7 74.6 75.6 5.6
2 1 0 1 9.06 18.12 4.89153 4625.9 98.4 99.5 5.6
3 1 1 0 13.347 26.695 3.33665 945.7 20.1 20.2 5.6
4 2 0 0 15.46 30.92 2.88962 87.4 1.9 1.9 5.6
5 1 0 3 16.542 33.083 2.70546 122.1 2.6 2.6 5.6
6 1 1 2 16.58 33.16 2.69941 4702.4 100.0 100.0 5.6
7 2 0 2 18.357 36.715 2.44576 1954.2 41.6 41.4 5.7
8 0 0 4 19.6 39.2 2.29625 621.7 13.2 13.1 5.7
9 2 1 0 20.649 41.297 2.18435 98.0 2.1 2.1 5.7
10 1 0 4 21.159 42.318 2.13398 556.9 11.8 11.7 5.7
11 2 1 1 21.252 42.504 2.12508 224.1 4.8 4.7 5.7
12 2 0 3 21.503 43.005 2.10146 829.5 17.6 17.5 5.7
13 1 1 4 24.03 48.06 1.8916 551.4 11.7 11.6 5.7
14 2 0 4 25.37 50.741 1.79775 324.1 6.9 6.8 5.8
15 3 0 2 25.697 51.393 1.77646 977.3 20.8 20.4 5.8
16 1 0 5 26.103 52.206 1.75069 234.1 5.0 4.9 5.8
17 2 2 0 27.497 54.995 1.66832 809.1 17.2 16.8 5.8
18 3 0 3 28.191 56.383 1.63051 94.0 2.0 1.9 5.8
19 3 1 0 28.722 57.444 1.60287 99.4 2.1 2.1 5.8
20 2 1 4 29.124 58.248 1.58265 512.8 10.9 10.6 5.8
21 2 0 5 29.793 59.587 1.55026 63.7 1.4 1.3 5.8
22 3 0 4 31.462 62.923 1.47584 129.5 2.8 2.7 5.9
23 2 1 5 33.222 66.444 1.40592 55.8 1.2 1.1 5.9
24 1 1 6 33.615 67.23 1.39138 369.4 7.9 7.5 5.9
25 4 0 2 33.979 67.959 1.37822 326.8 6.9 6.7 5.9
26 2 0 6 34.71 69.42 1.35273 427.0 9.1 8.7 5.9
27 2 2 4 34.799 69.599 1.3497 387.7 8.2 7.9 5.9
28 3 2 0 35.519 71.038 1.32585 83.7 1.8 1.7 5.9
29 1 0 7 37.012 74.024 1.27958 104.8 2.2 2.1 6.0
30 4 1 2 39.301 78.602 1.21612 152.7 3.2 3.0 6.0
31 3 0 6 39.994 79.987 1.1985 97.5 2.1 1.9 6.0
32 0 0 8 42.137 84.274 1.14813 104.4 2.2 2.1 6.1
33 1 0 8 43.158 86.316 1.12612 58.6 1.2 1.1 6.1
34 4 2 0 44.851 89.703 1.09218 86.4 1.8 1.7 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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