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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KLOCKMANNITE
2, t-covellite
CuSe
Hexagonal P 6(3)/mmc Z = 6
P6(3)/mmc
26 .4 .19
Ref.Str.:
Milman, V. (2002)
* Acta Cryst., B58, 437-447
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.952 alpha = 90.0
b = 3.952 beta = 90.0
c = 17.244 gamma = 120.0
Unit cell volume (cub. angs.) = 233.24
Molar volume ( cub.cm/mol.) = 23.41
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.75 0.0 Cu = 1.00
2 0.3333 0.6667 0.1078 0.0 Cu = 1.00
3 0.3333 0.6667 0.25 0.0 Se = 1.00
4 0.0 0.0 0.0688 0.0 Se = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.75
2 2 0.3333 0.6667 0.1078
3 3 0.3333 0.6667 0.25
4 4 0.0 0.0 0.0688
5 1 0.6667 0.3333 0.25
6 2 0.6667 0.3333 0.6078
7 3 0.6667 0.3333 0.75
8 4 0.0 0.0 0.5688
9 2 0.3333 0.6667 0.3922
10 4 0.0 0.0 0.4312
11 2 0.6667 0.3333 0.8922
12 4 0.0 0.0 0.9312
X-ray density (g/cm cub.) = 6.09
MU (1/cm) = 451.733 Mass attenuation coefficient (cm**2/g) = 74.232
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.492 3
2.2817 3
2.2817 3
2.2817 3
2 Cu 3.492 4
2.4521 3
2.3787 4
2.3787 4
2.3787 4
3 Se 4.632 12
3.952 3
3.952 3
3.952 3
3.952 3
3.952 3
3.952 3
3.869 4
3.869 4
3.869 4
3.869 4
3.869 4
3.869 4
4 Se 4.632 16
3.869 3
3.869 3
3.869 3
3.952 4
3.952 4
3.952 4
3.952 4
3.952 4
3.952 4
4.6096 4
4.6096 4
4.6096 4
2.3728 4
4.6096 4
4.6096 4
4.6096 4
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 2 5.126 10.251 0.058 247.6 2 11.0 111.0
2 0 0 4 10.293 20.586 0.116 59.73 2 0.3 0.0
3 1 0 0 13.006 26.013 0.146 36.63 6 11.8 56.0
4 1 0 1 13.265 26.53 0.149 35.14 12 59.9 2779.3
5 1 0 2 14.013 28.026 0.157 31.28 12 114.5 9045.4
6 1 0 3 15.185 30.37 0.17 26.34 12 68.7 2738.8
7 0 0 6 15.546 31.093 0.174 25.05 2 253.0 5895.7
8 1 0 4 16.7 33.4 0.187 21.45 12 24.2 277.1
9 1 0 5 18.486 36.972 0.206 17.18 12 14.9 84.1
10 1 0 6 20.486 40.972 0.227 13.68 12 10.2 31.6
11 0 0 8 20.938 41.876 0.232 13.03 2 59.1 167.5
12 1 0 7 22.66 45.32 0.25 10.91 12 80.2 1546.9
13 1 1 0 22.943 45.886 0.253 10.61 6 276.8 8962.0
14 1 1 2 23.573 47.147 0.26 9.98 12 10.9 26.0
15 1 0 8 24.981 49.963 0.274 8.75 12 161.4 5027.7
16 1 1 4 25.392 50.785 0.278 8.43 12 3.3 2.1
17 0 0 10 26.532 53.064 0.29 7.62 2 47.7 63.9
18 2 0 0 26.752 53.503 0.292 7.48 6 4.7 1.8
19 2 0 1 26.894 53.787 0.294 7.39 12 48.5 383.4
20 2 0 2 27.316 54.633 0.298 7.14 12 92.9 1359.5
21 1 0 9 27.435 54.869 0.299 7.07 12 10.9 18.4
22 2 0 3 28.011 56.023 0.305 6.74 12 62.0 571.0
23 1 1 6 28.233 56.467 0.307 6.62 12 211.9 6558.3
24 2 0 4 28.966 57.932 0.314 6.25 12 19.1 50.2
25 1 0 10 30.012 60.025 0.325 5.77 12 26.8 91.2
26 2 0 5 30.165 60.33 0.326 5.7 12 14.6 27.0
27 2 0 6 31.592 63.185 0.34 5.15 12 7.3 6.0
28 1 1 8 31.926 63.853 0.343 5.03 12 53.0 311.7
29 0 0 12 32.414 64.828 0.348 4.87 2 98.4 173.2
30 1 0 11 32.715 65.429 0.351 4.77 12 60.2 382.0
31 2 0 7 33.235 66.47 0.356 4.61 12 69.6 493.3
32 2 0 8 35.081 70.161 0.373 4.13 12 140.8 1804.9
33 1 0 12 35.547 71.093 0.377 4.02 12 8.0 5.7
34 1 1 10 36.361 72.722 0.385 3.84 12 41.5 145.7
35 2 1 0 36.545 73.09 0.387 3.81 12 3.6 1.1
36 2 1 1 36.665 73.329 0.388 3.78 24 42.5 301.6
37 2 1 2 37.022 74.044 0.391 3.72 24 81.5 1089.6
38 2 0 9 37.122 74.245 0.392 3.7 12 9.8 7.9
39 2 1 3 37.615 75.23 0.396 3.61 24 54.9 480.5
40 2 1 4 38.439 76.879 0.404 3.47 24 16.8 43.1
41 1 0 13 38.52 77.04 0.404 3.46 12 38.6 113.8
42 0 0 14 38.71 77.419 0.406 3.43 2 72.0 65.4
43 2 0 10 39.357 78.714 0.412 3.34 12 23.7 41.3
44 2 1 5 39.492 78.983 0.413 3.32 24 13.0 24.8
45 2 1 6 40.768 81.535 0.424 3.16 24 6.5 5.9
46 1 1 12 41.513 83.026 0.43 3.08 12 87.4 520.1
47 1 0 14 41.655 83.309 0.431 3.07 12 143.3 1391.0
48 2 0 11 41.788 83.575 0.433 3.06 12 53.3 192.0
49 2 1 7 42.265 84.53 0.437 3.01 24 61.9 509.8
50 3 0 0 42.468 84.937 0.438 3.0 6 214.0 1513.9
51 3 0 1 42.583 85.166 0.439 2.99 12 0.0 0.0
52 3 0 2 42.927 85.854 0.442 2.96 12 8.6 4.9
53 3 0 3 43.5 87.0 0.447 2.92 12 0.0 0.0
54 2 1 8 43.984 87.968 0.451 2.89 24 125.7 2012.1
55 3 0 4 44.301 88.602 0.453 2.87 12 2.8 0.5
56 2 0 12 44.424 88.847 0.454 2.86 12 7.2 3.3
57 1 0 15 44.978 89.955 0.459 2.83 12 40.8 104.1
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 2 5.126 10.251 8.622 111.0 1.2 1.2 5.6
2 1 0 1 13.265 26.53 3.35705 2779.3 30.7 30.8 5.6
3 1 0 2 14.013 28.026 3.18107 9045.4 100.0 100.0 5.6
4 1 0 3 15.185 30.37 2.94071 2738.8 30.3 30.2 5.6
5 0 0 6 15.546 31.093 2.874 5895.7 65.2 65.0 5.6
6 1 0 4 16.7 33.4 2.6805 277.1 3.1 3.0 5.7
7 0 0 8 20.938 41.876 2.1555 167.5 1.9 1.8 5.7
8 1 0 7 22.66 45.32 1.99938 1546.9 17.1 16.8 5.7
9 1 1 0 22.943 45.886 1.976 8962.0 99.1 97.4 5.7
10 1 0 8 24.981 49.963 1.82392 5027.7 55.6 54.4 5.7
11 2 0 1 26.894 53.787 1.7029 383.4 4.2 4.1 5.8
12 2 0 2 27.316 54.633 1.67852 1359.5 15.0 14.6 5.8
13 2 0 3 28.011 56.023 1.64012 571.0 6.3 6.1 5.8
14 1 1 6 28.233 56.467 1.62827 6558.3 72.5 70.4 5.8
15 1 0 10 30.012 60.025 1.53998 91.2 1.0 1.0 5.8
16 1 1 8 31.926 63.853 1.45657 311.7 3.4 3.3 5.9
17 0 0 12 32.414 64.828 1.437 173.2 1.9 1.8 5.9
18 1 0 11 32.715 65.429 1.42524 382.0 4.2 4.0 5.9
19 2 0 7 33.235 66.47 1.40544 493.3 5.5 5.2 5.9
20 2 0 8 35.081 70.161 1.34025 1804.9 20.0 18.9 5.9
21 1 1 10 36.361 72.722 1.29924 145.7 1.6 1.5 6.0
22 2 1 1 36.665 73.329 1.28997 301.6 3.3 3.1 6.0
23 2 1 2 37.022 74.044 1.27928 1089.6 12.0 11.4 6.0
24 2 1 3 37.615 75.23 1.26203 480.5 5.3 5.0 6.0
25 1 0 13 38.52 77.04 1.23682 113.8 1.3 1.2 6.0
26 1 1 12 41.513 83.026 1.16218 520.1 5.8 5.3 6.1
27 1 0 14 41.655 83.309 1.15895 1391.0 15.4 14.2 6.1
28 2 0 11 41.788 83.575 1.15593 192.0 2.1 2.0 6.1
29 2 1 7 42.265 84.53 1.14529 509.8 5.6 5.2 6.1
30 3 0 0 42.468 84.937 1.14084 1513.9 16.7 15.4 6.1
31 2 1 8 43.984 87.968 1.10918 2012.1 22.2 20.3 6.2
32 1 0 15 44.978 89.955 1.08977 104.1 1.2 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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