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
1, t-covellite
CuSe
Hexagonal P 6(3)/mmc Z = 6
R =0.46
22 .12 .1989
Ref.Str.:
L.G. Berry (1954)
* Amer. Mineral., 39, 504-509
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.938 alpha = 90.0
b = 3.938 beta = 90.0
c = 17.25 gamma = 120.0
Unit cell volume (cub. angs.) = 231.67
Molar volume ( cub.cm/mol.) = 23.26
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 0.107 0.0 Cu = 1.00
3 0.3333 0.6667 0.25 0.0 Se = 1.00
4 0.0 0.0 0.066 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 0.107
3 3 0.3333 0.6667 0.25
4 4 0.0 0.0 0.066
5 1 0.6667 0.3333 0.25
6 2 0.6667 0.3333 0.607
7 3 0.6667 0.3333 0.75
8 4 0.0 0.0 0.566
9 2 0.3333 0.6667 0.393
10 4 0.0 0.0 0.434
11 2 0.6667 0.3333 0.893
12 4 0.0 0.0 0.934
X-ray density (g/cm cub.) = 6.13
MU (1/cm) = 454.793 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
2.2736 3
2.2737 3
2.2736 3
2 Cu 3.492 4
2.4668 3
2.3811 4
2.381 4
2.3811 4
3 Se 4.632 12
3.938 3
3.938 3
3.938 3
3.938 3
3.938 3
3.938 3
3.9043 4
3.9043 4
3.9043 4
3.9043 4
3.9043 4
3.9043 4
4 Se 4.632 16
3.9043 3
3.9043 3
3.9043 3
3.938 4
3.938 4
3.938 4
3.938 4
3.938 4
3.938 4
4.5489 4
4.5489 4
4.5489 4
2.277 4
4.5489 4
4.5489 4
4.5489 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 5.124 10.248 0.058 247.78 2 6.6 40.4
2 0 0 4 10.289 20.578 0.116 59.78 2 8.9 17.7
3 1 0 0 13.054 26.107 0.147 36.35 6 11.7 56.0
4 1 0 1 13.311 26.622 0.149 34.88 12 59.5 2761.2
5 1 0 2 14.056 28.113 0.158 31.07 12 116.9 9492.1
6 1 0 3 15.224 30.449 0.17 26.2 12 69.2 2803.8
7 0 0 6 15.541 31.081 0.174 25.07 2 248.8 5783.6
8 1 0 4 16.735 33.471 0.187 21.36 12 17.1 140.3
9 1 0 5 18.517 37.034 0.206 17.12 12 12.9 64.0
10 1 0 6 20.513 41.026 0.227 13.64 12 3.2 3.1
11 0 0 8 20.93 41.861 0.232 13.04 2 52.9 136.1
12 1 0 7 22.683 45.367 0.25 10.89 12 80.2 1564.4
13 1 1 0 23.029 46.059 0.254 10.52 6 276.4 8986.1
14 1 1 2 23.657 47.315 0.26 9.9 12 7.5 12.4
15 1 0 8 25.002 50.003 0.274 8.73 12 163.2 5201.1
16 1 1 4 25.471 50.942 0.279 8.37 12 3.9 2.8
17 0 0 10 26.522 53.044 0.29 7.63 2 60.0 102.5
18 2 0 0 26.854 53.709 0.293 7.42 6 4.7 1.8
19 2 0 1 26.996 53.992 0.295 7.33 12 48.1 379.7
20 2 0 2 27.417 54.834 0.299 7.08 12 94.8 1420.7
21 1 0 9 27.452 54.904 0.299 7.06 12 14.1 31.3
22 2 0 3 28.11 56.22 0.306 6.69 12 62.4 581.8
23 1 1 6 28.304 56.609 0.308 6.58 12 208.4 6391.6
24 2 0 4 29.062 58.124 0.315 6.2 12 13.3 24.4
25 1 0 10 30.027 60.054 0.325 5.76 12 41.2 218.7
26 2 0 5 30.258 60.515 0.327 5.66 12 12.9 21.1
27 2 0 6 31.682 63.364 0.341 5.12 12 1.3 0.2
28 1 1 8 31.99 63.98 0.344 5.01 12 47.6 253.8
29 0 0 12 32.401 64.803 0.348 4.87 2 86.5 135.9
30 1 0 11 32.727 65.453 0.351 4.77 12 58.7 366.9
31 2 0 7 33.321 66.641 0.357 4.59 12 69.6 496.5
32 2 0 8 35.163 70.326 0.374 4.11 12 142.3 1858.2
33 1 0 12 35.556 71.113 0.377 4.02 12 10.0 9.0
34 1 1 10 36.417 72.835 0.385 3.83 12 52.2 233.1
35 2 1 0 36.696 73.393 0.388 3.78 12 3.6 1.1
36 2 1 1 36.815 73.631 0.389 3.75 24 42.2 298.5
37 2 1 2 37.172 74.344 0.392 3.69 24 83.1 1138.4
38 2 0 9 37.202 74.403 0.392 3.68 12 12.7 13.2
39 2 1 3 37.764 75.527 0.398 3.58 24 55.2 489.0
40 1 0 13 38.528 77.055 0.404 3.46 12 41.9 135.6
41 2 1 4 38.587 77.173 0.405 3.45 24 11.6 20.9
42 0 0 14 38.694 77.387 0.406 3.43 2 78.7 79.3
43 2 0 10 39.433 78.866 0.412 3.33 12 36.4 98.6
44 2 1 5 39.637 79.274 0.414 3.3 24 11.5 19.4
45 2 1 6 40.911 81.822 0.425 3.15 24 1.2 0.2
46 1 1 12 41.564 83.128 0.431 3.08 12 76.8 406.2
47 1 0 14 41.66 83.319 0.431 3.07 12 137.0 1288.4
48 2 0 11 41.861 83.722 0.433 3.05 12 51.9 183.8
49 2 1 7 42.407 84.813 0.438 3.0 24 61.8 513.2
50 3 0 0 42.655 85.31 0.44 2.98 6 213.5 1519.3
51 3 0 1 42.77 85.54 0.441 2.97 12 0.0 0.0
52 3 0 2 43.113 86.227 0.444 2.95 12 6.0 2.4
53 3 0 3 43.686 87.371 0.448 2.9 12 0.0 0.0
54 2 1 8 44.124 88.247 0.452 2.88 24 126.9 2072.8
55 3 0 4 44.486 88.971 0.455 2.86 12 2.8 0.5
56 2 0 12 44.495 88.99 0.455 2.86 12 8.9 5.0
57 1 0 15 44.98 89.961 0.459 2.83 12 37.5 89.0
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 1 13.311 26.622 3.34565 2761.2 29.1 29.1 5.6
2 1 0 2 14.056 28.113 3.17148 9492.1 100.0 100.0 5.6
3 1 0 3 15.224 30.449 2.93327 2803.8 29.5 29.5 5.6
4 0 0 6 15.541 31.081 2.875 5783.6 60.9 60.8 5.6
5 1 0 4 16.735 33.471 2.67502 140.3 1.5 1.5 5.7
6 0 0 8 20.93 41.861 2.15625 136.1 1.4 1.4 5.7
7 1 0 7 22.683 45.367 1.99741 1564.4 16.5 16.2 5.7
8 1 1 0 23.029 46.059 1.969 8986.1 94.7 93.1 5.7
9 1 0 8 25.002 50.003 1.82253 5201.1 54.8 53.6 5.7
10 0 0 10 26.522 53.044 1.725 102.5 1.1 1.1 5.8
11 2 0 1 26.996 53.992 1.69693 379.7 4.0 3.9 5.8
12 2 0 2 27.417 54.834 1.67282 1420.7 15.0 14.6 5.8
13 2 0 3 28.11 56.22 1.63483 581.8 6.1 5.9 5.8
14 1 1 6 28.304 56.609 1.62453 6391.6 67.3 65.3 5.8
15 1 0 10 30.027 60.054 1.5393 218.7 2.3 2.2 5.8
16 1 1 8 31.99 63.98 1.45399 253.8 2.7 2.6 5.9
17 0 0 12 32.401 64.803 1.4375 135.9 1.4 1.4 5.9
18 1 0 11 32.727 65.453 1.42477 366.9 3.9 3.7 5.9
19 2 0 7 33.321 66.641 1.40223 496.5 5.2 5.0 5.9
20 2 0 8 35.163 70.326 1.33751 1858.2 19.6 18.6 5.9
21 1 1 10 36.417 72.835 1.2975 233.1 2.5 2.3 6.0
22 2 1 1 36.815 73.631 1.28543 298.5 3.1 3.0 6.0
23 2 1 2 37.172 74.344 1.27485 1151.6 12.1 11.4 6.0
24 2 1 3 37.764 75.527 1.2578 489.0 5.2 4.8 6.0
25 1 0 13 38.528 77.055 1.23662 135.6 1.4 1.3 6.0
26 2 0 10 39.433 78.866 1.2127 98.6 1.0 1.0 6.0
27 1 1 12 41.564 83.128 1.16101 406.2 4.3 4.0 6.1
28 1 0 14 41.66 83.319 1.15883 1288.4 13.6 12.5 6.1
29 2 0 11 41.861 83.722 1.15428 183.8 1.9 1.8 6.1
30 2 1 7 42.407 84.813 1.14219 513.2 5.4 5.0 6.1
31 3 0 0 42.655 85.31 1.1368 1519.3 16.0 14.7 6.1
32 2 1 8 44.124 88.247 1.10639 2072.8 21.8 19.9 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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