Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
COLUSITE
4, td-sulvanite, f-enargite, sf-colusite, DN
Cu(24)V(2)(As,V)(6)S(32)
Cubic P 4(-)3n Z = 1
P4(-)3n
2 .4 .15
Ref.Str.:
O.V. Frank-Kamenetskaya, I.V. Rozhdestvenskaya, L.A. Yanulova (2002)
* Zh. Struct. Khim., 43, 94-106
L: $Cu12.55 V1.11 As2.79 S16$
R: Locality - Pai-Khoi, Arkhangelsk region, Russia. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.527 alpha = 90.0
b = 10.527 beta = 90.0
c = 10.527 gamma = 90.0
Unit cell volume (cub. angs.) = 1166.58
Molar volume ( cub.cm/mol.) = 702.67
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 Cu = 0.9 , Cu = 0.0
2 0.25 0.0 0.5 0.0 Cu = 0.91, Cu = 0.0
3 0.2603 0.0 0.0 0.0 Cu = 1.00
4 0.2577 0.2577 0.2577 0.0 Cu = 0.73, Cu = 0.0
5 0.25 0.5 0.0 0.0 As = 0.93, V = 0.07
6 0.0 0.0 0.5 0.0 V = 0.3 , V = 0.0
7 0.1251 0.1251 0.1251 0.0 S = 1.00
8 0.1213 0.3678 0.3795 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.25 0.0 0.5
3 3 0.2603 0.0 0.0
4 4 0.2577 0.2577 0.2577
5 5 0.25 0.5 0.0
6 6 0.0 0.0 0.5
7 7 0.1251 0.1251 0.1251
8 8 0.1213 0.3678 0.3795
9 2 0.75 0.0 0.5
10 3 0.7397 0.0 0.0
11 4 0.7423 0.7423 0.2577
12 5 0.75 0.5 0.0
13 7 0.8749 0.8749 0.1251
14 8 0.8787 0.6322 0.3795
15 4 0.7423 0.2577 0.7423
16 7 0.8749 0.1251 0.8749
17 8 0.8787 0.3678 0.6205
18 4 0.2577 0.7423 0.7423
19 7 0.1251 0.8749 0.8749
20 8 0.1213 0.6322 0.6205
21 1 0.5 0.5 0.5
22 2 0.5 0.75 0.0
23 3 0.5 0.7603 0.5
24 4 0.7577 0.7577 0.7577
25 5 0.0 0.75 0.5
26 6 0.5 0.5 0.0
27 7 0.6251 0.6251 0.6251
28 8 0.8678 0.6213 0.8795
29 2 0.5 0.25 0.0
30 3 0.5 0.2397 0.5
31 4 0.2423 0.2423 0.7577
32 5 0.0 0.25 0.5
33 7 0.3749 0.3749 0.6251
34 8 0.1322 0.3787 0.8795
35 4 0.7577 0.2423 0.2423
36 7 0.6251 0.3749 0.3749
37 8 0.8678 0.3787 0.1205
38 4 0.2423 0.7577 0.2423
39 7 0.3749 0.6251 0.3749
40 8 0.1322 0.6213 0.1205
41 2 0.0 0.5 0.25
42 3 0.0 0.0 0.2603
43 3 0.0 0.2603 0.0
44 5 0.5 0.0 0.25
45 6 0.0 0.5 0.0
46 6 0.5 0.0 0.0
47 8 0.3678 0.3795 0.1213
48 8 0.3795 0.1213 0.3678
49 2 0.0 0.5 0.75
50 3 0.0 0.0 0.7397
51 3 0.0 0.7397 0.0
52 5 0.5 0.0 0.75
53 8 0.6322 0.3795 0.8787
54 8 0.3795 0.8787 0.6322
55 8 0.3678 0.6205 0.8787
56 8 0.6205 0.8787 0.3678
57 8 0.6322 0.6205 0.1213
58 8 0.6205 0.1213 0.6322
59 3 0.7603 0.5 0.5
60 3 0.5 0.5 0.7603
61 6 0.5 0.0 0.5
62 6 0.0 0.5 0.5
63 8 0.6213 0.8795 0.8678
64 8 0.8795 0.8678 0.6213
65 3 0.2397 0.5 0.5
66 3 0.5 0.5 0.2397
67 8 0.3787 0.8795 0.1322
68 8 0.8795 0.1322 0.3787
69 8 0.3787 0.1205 0.8678
70 8 0.1205 0.8678 0.3787
71 8 0.6213 0.1205 0.1322
72 8 0.1205 0.1322 0.6213
X-ray density (g/cm cub.) = 4.49
MU (1/cm) = 337.245 Mass attenuation coefficient (cm**2/g) = 75.189
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu ,Cu 3.36 4
2.281 7
2.281 7
2.281 7
2.281 7
2 Cu ,Cu 3.36 4
2.3293 8
2.3293 8
2.3293 8
2.3293 8
3 Cu 3.36 4
2.344 7
2.344 7
2.2582 8
2.2582 8
4 Cu ,Cu 3.36 4
2.4177 7
2.247 8
2.247 8
2.247 8
5 As ,V 3.048 4
2.1857 8
2.1857 8
2.1857 8
2.1857 8
6 V ,V 3.048 4
2.2752 8
2.2752 8
2.2752 8
2.2752 8
7 S 4.368 12
3.7015 8
3.7248 7
3.7248 7
3.7248 7
3.7171 8
3.8034 8
3.7015 8
3.7015 8
3.7171 8
3.7171 8
3.8034 8
3.8034 8
8 S 4.368 12
3.7015 7
3.7774 8
3.5998 8
3.7661 8
3.7171 7
3.8168 8
3.8034 7
3.8168 8
3.7599 8
3.7599 8
3.5539 8
3.5539 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 0 0 4.196 8.392 0.047 370.56 6 0.0 0.0
2 1 1 0 5.94 11.879 0.067 183.8 12 17.9 51.7
3 2 0 0 8.415 16.83 0.095 90.45 6 137.9 758.7
4 2 1 0 9.417 18.834 0.106 71.78 24 33.0 137.6
5 1 1 2 10.325 20.65 0.116 59.35 24 30.4 96.9
6 2 2 0 11.944 23.889 0.134 43.81 12 20.5 16.3
7 3 0 0 12.681 25.361 0.142 38.64 6 0.0 0.0
8 3 1 0 13.379 26.758 0.15 34.51 24 43.2 113.8
9 2 2 2 14.683 29.366 0.165 28.31 8 754.1 9464.0
10 3 2 0 15.297 30.594 0.171 25.93 24 5.9 1.6
11 3 2 1 15.89 31.779 0.178 23.89 48 44.1 164.0
12 4 0 0 17.019 34.038 0.19 20.59 6 391.1 1388.8
13 4 1 0 17.559 35.119 0.196 19.23 24 0.7 0.0
14 1 1 4 18.086 36.172 0.202 18.03 24 38.8 48.0
15 3 3 0 18.086 36.172 0.202 18.03 12 79.5 100.4
16 4 2 0 19.101 38.202 0.212 15.99 24 117.0 385.7
17 4 2 1 19.592 39.183 0.218 15.11 48 18.0 17.3
18 3 3 2 20.072 40.145 0.223 14.32 24 68.2 117.4
19 2 2 4 21.006 42.012 0.233 12.94 24 17.1 6.7
20 4 3 0 21.46 42.921 0.237 12.33 24 0.5 0.0
21 5 0 0 21.46 42.921 0.237 12.33 6 0.0 0.0
22 4 3 1 21.907 43.814 0.242 11.77 48 47.9 95.1
23 5 1 0 21.907 43.814 0.242 11.77 24 7.0 1.0
24 4 3 2 23.206 46.413 0.256 10.34 48 25.4 23.5
25 5 2 0 23.206 46.413 0.256 10.34 24 0.9 0.0
26 5 2 1 23.627 47.254 0.26 9.93 48 20.7 15.0
27 4 4 0 24.451 48.903 0.269 9.18 12 1006.4 8201.0
28 3 3 4 25.256 50.512 0.277 8.53 24 67.6 68.7
29 5 3 0 25.256 50.512 0.277 8.53 24 17.1 4.4
30 5 3 1 25.651 51.302 0.281 8.23 48 0.0 0.0
31 4 4 2 26.042 52.084 0.285 7.95 24 107.6 162.5
32 6 0 0 26.042 52.084 0.285 7.95 6 115.4 46.7
33 6 1 0 26.429 52.858 0.289 7.69 24 15.2 3.1
34 1 1 6 26.812 53.624 0.293 7.44 24 40.4 21.4
35 5 3 2 26.812 53.624 0.293 7.44 48 25.5 17.1
36 6 2 0 27.567 55.133 0.3 6.99 24 23.2 6.7
37 5 4 0 27.939 55.878 0.304 6.78 24 0.6 0.0
38 6 2 1 27.939 55.878 0.304 6.78 48 1.0 0.0
39 5 4 1 28.308 56.616 0.308 6.58 48 18.6 8.0
40 2 2 6 29.037 58.073 0.315 6.21 24 601.7 3966.5
41 5 4 2 29.397 58.793 0.319 6.04 48 21.0 9.4
42 6 3 0 29.397 58.793 0.319 6.04 24 28.9 8.9
43 6 3 1 29.754 59.508 0.322 5.88 48 60.7 76.4
44 4 4 4 30.461 60.922 0.329 5.58 8 355.8 415.4
45 6 3 2 30.811 61.621 0.332 5.44 48 1.1 0.0
46 7 0 0 30.811 61.621 0.332 5.44 6 0.0 0.0
47 5 4 3 31.158 62.316 0.336 5.31 48 30.7 17.7
48 5 5 0 31.158 62.316 0.336 5.31 12 21.3 2.1
49 7 1 0 31.158 62.316 0.336 5.31 24 65.4 40.0
50 6 4 0 31.847 63.694 0.343 5.06 24 110.8 109.5
51 6 4 1 32.188 64.376 0.346 4.94 48 32.5 18.4
52 7 2 0 32.188 64.376 0.346 4.94 24 13.4 1.6
53 3 3 6 32.527 65.055 0.349 4.83 24 59.0 29.7
54 5 5 2 32.527 65.055 0.349 4.83 24 28.0 6.7
55 7 2 1 32.527 65.055 0.349 4.83 48 60.1 61.6
56 6 4 2 33.2 66.401 0.355 4.62 48 14.2 3.3
57 7 3 0 33.867 67.733 0.362 4.44 24 76.8 46.2
58 7 3 1 34.197 68.394 0.365 4.35 48 0.0 0.0
59 6 4 3 34.854 69.708 0.371 4.18 48 19.2 5.5
60 6 5 0 34.854 69.708 0.371 4.18 24 30.1 6.7
61 6 5 1 35.181 70.361 0.374 4.1 48 26.0 9.8
62 7 3 2 35.181 70.361 0.374 4.1 48 64.9 60.9
63 8 0 0 35.829 71.659 0.38 3.96 6 850.5 1261.6
64 6 5 2 36.152 72.304 0.383 3.89 48 0.8 0.0
65 7 4 0 36.152 72.304 0.383 3.89 24 0.4 0.0
66 8 1 0 36.152 72.304 0.383 3.89 24 1.9 0.0
67 1 1 8 36.473 72.947 0.386 3.82 24 33.4 7.5
68 5 5 4 36.473 72.947 0.386 3.82 24 24.2 4.0
69 7 4 1 36.473 72.947 0.386 3.82 48 54.1 39.5
70 4 4 6 37.113 74.226 0.392 3.7 24 97.9 62.5
71 8 2 0 37.113 74.226 0.392 3.7 24 91.0 54.1
72 7 4 2 37.431 74.863 0.395 3.64 48 15.7 3.1
73 8 2 1 37.431 74.863 0.395 3.64 48 29.5 11.2
74 6 5 3 37.749 75.497 0.397 3.59 48 36.1 16.5
75 2 2 8 38.381 76.761 0.403 3.48 24 2.8 0.0
76 6 6 0 38.381 76.761 0.403 3.48 12 15.8 0.8
77 8 3 0 38.695 77.391 0.406 3.43 24 1.6 0.0
78 7 4 3 39.009 78.019 0.409 3.39 48 86.0 88.3
79 7 5 0 39.009 78.019 0.409 3.39 24 26.0 4.0
80 8 3 1 39.009 78.019 0.409 3.39 48 55.5 36.8
81 7 5 1 39.323 78.645 0.411 3.34 48 0.1 0.0
82 6 6 2 39.635 79.27 0.414 3.3 24 515.9 1549.8
83 6 5 4 39.947 79.894 0.417 3.26 48 19.4 4.3
84 8 3 2 39.947 79.894 0.417 3.26 48 28.1 9.1
85 7 5 2 40.258 80.517 0.419 3.22 48 38.1 16.5
86 8 4 0 40.879 81.759 0.425 3.15 24 299.1 497.1
87 8 4 1 41.189 82.378 0.427 3.12 48 1.4 0.0
88 9 0 0 41.189 82.378 0.427 3.12 6 0.0 0.0
89 3 3 8 41.498 82.997 0.43 3.09 24 60.2 19.7
90 9 1 0 41.498 82.997 0.43 3.09 24 19.8 2.1
91 7 5 3 41.807 83.615 0.433 3.06 48 0.1 0.0
92 8 4 2 42.116 84.232 0.435 3.03 48 83.3 74.2
93 7 6 0 42.424 84.848 0.438 3.0 24 10.0 0.5
94 9 2 0 42.424 84.848 0.438 3.0 24 13.7 1.0
95 5 5 6 42.732 85.464 0.44 2.98 24 48.0 12.1
96 7 6 1 42.732 85.464 0.44 2.98 48 53.7 30.3
97 9 2 1 42.732 85.464 0.44 2.98 48 19.3 3.9
98 6 6 4 43.347 86.694 0.446 2.93 24 18.2 1.7
99 7 6 2 43.654 87.308 0.448 2.91 48 1.1 0.0
100 8 4 3 43.654 87.308 0.448 2.91 48 1.2 0.0
101 8 5 0 43.654 87.308 0.448 2.91 24 2.0 0.0
102 7 5 4 43.961 87.922 0.451 2.89 48 31.5 10.1
103 8 5 1 43.961 87.922 0.451 2.89 48 44.1 19.8
104 9 3 0 43.961 87.922 0.451 2.89 24 0.0 0.0
105 9 3 1 44.268 88.536 0.453 2.87 48 0.1 0.0
106 8 5 2 44.882 89.763 0.458 2.83 48 22.0 4.9
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 2 0 0 8.415 16.83 5.2635 758.7 8.0 8.1 5.6
2 2 1 0 9.417 18.834 4.70782 137.6 1.5 1.5 5.6
3 1 1 2 10.325 20.65 4.29763 96.9 1.0 1.0 5.6
4 3 1 0 13.379 26.758 3.32893 113.8 1.2 1.2 5.6
5 2 2 2 14.683 29.366 3.03888 9464.0 100.0 100.0 5.6
6 3 2 1 15.89 31.779 2.81346 164.0 1.7 1.7 5.6
7 4 0 0 17.019 34.038 2.63175 1388.8 14.7 14.6 5.7
8 3 3 0 18.086 36.172 2.48124 148.4 1.6 1.6 5.7
9 4 2 0 19.101 38.202 2.35391 385.7 4.1 4.0 5.7
10 3 3 2 20.072 40.145 2.24436 117.4 1.2 1.2 5.7
11 4 3 1 21.907 43.814 2.06451 96.1 1.0 1.0 5.7
12 4 4 0 24.451 48.903 1.86093 8201.0 86.7 85.0 5.7
13 4 4 2 26.042 52.084 1.7545 209.2 2.2 2.2 5.8
14 2 2 6 29.037 58.073 1.58701 3966.5 41.9 40.6 5.8
15 4 4 4 30.461 60.922 1.51944 415.4 4.4 4.2 5.8
16 6 4 0 31.847 63.694 1.45983 109.5 1.2 1.1 5.9
17 7 2 1 32.527 65.055 1.43254 98.0 1.0 1.0 5.9
18 8 0 0 35.829 71.659 1.31588 1261.6 13.3 12.6 5.9
19 4 4 6 37.113 74.226 1.27659 116.6 1.2 1.2 6.0
20 7 4 3 39.009 78.019 1.22374 129.1 1.4 1.3 6.0
21 6 6 2 39.635 79.27 1.20753 1549.8 16.4 15.3 6.0
22 8 4 0 40.879 81.759 1.17695 497.1 5.3 4.9 6.1
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)
|