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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CHALCOTHALLITE
1, DN
Tl(1.699)K(0.205)Cu(5.52)Fe(0.71)Ag(0.125)SbS(4)
Tetragonal I 4/mmm Z = 2
R =0.207 NR =86
5 .7 .1994
Ref.Str.:
Makovicky E., Johan Z., Karup-Moller S. (1980)
* Neues Jb. Miner., Abh., 138, 122-146
R
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.827 alpha = 90.0
b = 3.827 beta = 90.0
c = 34.28 gamma = 90.0
Unit cell volume (cub. angs.) = 502.06
Molar volume ( cub.cm/mol.) = 151.21
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 0.02 Sb = 1.00
2 0.0 0.0 0.1483 0.03 Tl = 0.89, K = 0.11
3 0.0 0.5 0.057 0.02 Cu = 1.00
4 0.0 0.5 0.25 0.04 Cu = 1.00
5 0.5 0.5 0.0 0.03 Cu = 0.35, Cu = 0.0
6 0.5 0.5 0.093 0.0 S = 1.00
7 0.5 0.5 0.214 0.04 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 0.0 0.0 0.1483
3 3 0.0 0.5 0.057
4 4 0.0 0.5 0.25
5 5 0.5 0.5 0.0
6 6 0.5 0.5 0.093
7 7 0.5 0.5 0.214
8 3 0.5 0.0 0.057
9 4 0.5 0.0 0.25
10 1 0.5 0.5 0.5
11 2 0.5 0.5 0.6483
12 3 0.5 0.0 0.557
13 4 0.5 0.0 0.75
14 5 0.0 0.0 0.5
15 6 0.0 0.0 0.593
16 7 0.0 0.0 0.714
17 3 0.0 0.5 0.557
18 4 0.0 0.5 0.75
19 2 0.0 0.0 0.8517
20 3 0.0 0.5 0.943
21 6 0.5 0.5 0.907
22 7 0.5 0.5 0.786
23 3 0.5 0.0 0.943
24 2 0.5 0.5 0.3517
25 3 0.5 0.0 0.443
26 6 0.0 0.0 0.407
27 7 0.0 0.0 0.286
28 3 0.0 0.5 0.443
X-ray density (g/cm cub.) = 6.79
MU (1/cm) = 982.4 Mass attenuation coefficient (cm**2/g) = 144.697
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sb 4.992 12
3.827 1
3.827 1
3.827 1
3.827 1
4.1817 6
4.1817 6
4.1817 6
4.1817 6
4.1817 6
4.1817 6
4.1817 6
4.1817 6
2 Tl ,K 4.416 8
3.304 6
3.304 6
3.304 6
3.304 6
3.5207 7
3.5207 7
3.5207 7
3.5207 7
3 Cu 3.672 4
2.7349 1
2.7349 1
2.2769 6
2.2769 6
4 Cu 3.672 4
2.2769 7
2.2769 7
2.2769 7
2.2769 7
5 Cu ,Cu 3.672 6
2.7061 1
2.7061 1
2.7061 1
2.7061 1
3.188 6
3.188 6
6 S 4.68 9
4.1817 1
4.1817 1
4.1817 1
4.1817 1
3.827 6
3.827 6
3.827 6
3.827 6
4.1479 7
7 S 4.68 9
4.1479 6
3.827 7
3.827 7
3.827 7
3.827 7
3.6626 7
3.6626 7
3.6626 7
3.6626 7
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 2.576 5.152 0.029 987.28 2 60.9 2909.3
2 0 0 4 5.157 10.314 0.058 244.59 2 18.9 69.4
3 0 0 6 7.748 15.497 0.088 107.08 2 34.6 101.9
4 0 0 8 10.356 20.712 0.117 58.98 2 101.9 486.3
5 1 0 1 11.685 23.369 0.131 45.88 8 167.6 4090.8
6 1 0 3 12.255 24.51 0.138 41.52 8 123.4 2006.2
7 0 0 10 12.985 25.971 0.146 36.75 2 339.6 3363.7
8 1 0 5 13.327 26.654 0.15 34.79 8 60.9 410.0
9 1 0 7 14.8 29.6 0.166 27.83 8 385.1 13102.6
10 0 0 12 15.643 31.286 0.175 24.71 2 156.5 480.1
11 1 1 0 16.538 33.075 0.185 21.91 4 149.7 779.1
12 1 0 9 16.578 33.156 0.185 21.8 8 121.5 1020.7
13 1 1 2 16.749 33.497 0.187 21.32 8 41.2 115.1
14 1 1 4 17.368 34.735 0.194 19.7 8 221.3 3062.2
15 0 0 14 18.336 36.671 0.204 17.49 2 296.9 1223.8
16 1 1 6 18.358 36.717 0.204 17.45 8 418.5 9699.2
17 1 0 11 18.588 37.176 0.207 16.98 8 110.3 655.4
18 1 1 8 19.673 39.347 0.219 14.97 8 256.8 3133.7
19 1 0 13 20.778 41.555 0.23 13.26 8 244.9 2524.2
20 0 0 16 21.071 42.142 0.233 12.85 2 100.4 102.8
21 1 1 10 21.263 42.526 0.235 12.59 8 188.7 1423.0
22 1 1 12 23.084 46.169 0.255 10.46 8 107.3 382.3
23 1 0 15 23.115 46.23 0.255 10.43 8 116.6 449.8
24 2 0 0 23.738 47.475 0.261 9.82 4 648.1 6546.9
25 0 0 18 23.858 47.715 0.263 9.71 2 75.7 44.1
26 2 0 2 23.894 47.789 0.263 9.68 8 51.6 81.8
27 2 0 4 24.36 48.719 0.268 9.26 8 18.1 9.7
28 1 1 14 25.103 50.206 0.275 8.65 8 337.3 3122.6
29 2 0 6 25.121 50.242 0.276 8.63 8 26.2 18.8
30 1 0 17 25.58 51.161 0.28 8.29 8 92.2 223.5
31 2 0 8 26.159 52.318 0.286 7.87 8 78.7 154.9
32 0 0 20 26.706 53.411 0.292 7.51 2 497.6 1475.7
33 2 1 1 26.784 53.568 0.293 7.46 16 139.7 924.1
34 2 1 3 27.07 54.141 0.295 7.28 16 107.3 532.3
35 1 1 16 27.294 54.589 0.298 7.15 8 355.3 2864.2
36 2 0 10 27.453 54.906 0.299 7.05 8 295.9 1960.1
37 2 1 5 27.638 55.275 0.301 6.95 16 47.5 99.7
38 1 0 19 28.164 56.329 0.306 6.66 8 101.2 216.6
39 2 1 7 28.474 56.948 0.309 6.49 16 310.0 3960.1
40 2 0 12 28.981 57.961 0.315 6.24 8 130.3 336.3
41 2 1 9 29.565 59.13 0.32 5.97 16 98.4 366.5
42 0 0 22 29.627 59.253 0.321 5.94 2 6.8 0.2
43 1 1 18 29.642 59.285 0.321 5.93 8 88.6 147.7
44 2 0 14 30.723 61.446 0.332 5.48 8 247.3 1062.7
45 1 0 21 30.864 61.729 0.333 5.42 8 202.1 702.4
46 2 1 11 30.895 61.791 0.333 5.41 16 93.6 300.8
47 1 1 20 32.138 64.277 0.345 4.96 8 104.9 173.0
48 2 1 13 32.449 64.899 0.348 4.86 16 208.7 1343.0
49 0 0 24 32.635 65.27 0.35 4.8 2 100.2 38.2
50 2 0 16 32.665 65.33 0.35 4.79 8 91.3 126.6
51 1 0 23 33.685 67.37 0.36 4.49 8 161.5 371.2
52 2 1 15 34.214 68.428 0.365 4.34 16 99.2 271.2
53 2 2 0 34.701 69.402 0.37 4.22 4 559.8 2097.7
54 1 1 22 34.781 69.562 0.37 4.2 8 165.6 365.6
55 2 0 18 34.795 69.591 0.37 4.19 8 65.3 56.8
56 2 2 2 34.824 69.649 0.371 4.19 8 44.8 26.7
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 2.576 5.152 17.14 2909.3 22.2 22.6 5.5
2 0 0 8 10.356 20.712 4.285 486.3 3.7 3.7 5.6
3 1 0 1 11.685 23.369 3.80337 4090.8 31.2 31.4 5.6
4 1 0 3 12.255 24.51 3.62888 2006.2 15.3 15.4 5.6
5 0 0 10 12.985 25.971 3.428 3363.7 25.7 25.7 5.6
6 1 0 5 13.327 26.654 3.34165 410.0 3.1 3.1 5.6
7 1 0 7 14.8 29.6 3.01544 13102.6 100.0 100.0 5.6
8 0 0 12 15.643 31.286 2.85667 480.1 3.7 3.7 5.6
9 1 1 0 16.538 33.075 2.7061 779.1 5.9 5.9 5.6
10 1 0 9 16.578 33.156 2.69967 1020.7 7.8 7.8 5.6
11 1 1 4 17.368 34.735 2.58051 3062.2 23.4 23.3 5.7
12 1 1 6 18.358 36.717 2.44564 10922.9 83.4 82.8 5.7
13 1 0 11 18.588 37.176 2.41651 655.4 5.0 5.0 5.7
14 1 1 8 19.673 39.347 2.28803 3133.7 23.9 23.7 5.7
15 1 0 13 20.778 41.555 2.17138 2524.2 19.3 19.1 5.7
16 1 1 10 21.263 42.526 2.12404 1423.0 10.9 10.7 5.7
17 1 1 12 23.084 46.169 1.96457 382.3 2.9 2.9 5.7
18 1 0 15 23.115 46.23 1.96211 449.8 3.4 3.4 5.7
19 2 0 0 23.738 47.475 1.9135 6546.9 50.0 49.1 5.7
20 1 1 14 25.103 50.206 1.81564 3141.4 24.0 23.5 5.7
21 1 0 17 25.58 51.161 1.78398 223.5 1.7 1.7 5.8
22 2 0 8 26.159 52.318 1.74721 154.9 1.2 1.2 5.8
23 0 0 20 26.706 53.411 1.714 1475.7 11.3 11.0 5.8
24 2 1 1 26.784 53.568 1.70936 924.1 7.1 6.9 5.8
25 2 1 3 27.07 54.141 1.69261 532.3 4.1 4.0 5.8
26 1 1 16 27.294 54.589 1.67977 2864.2 21.9 21.3 5.8
27 2 0 10 27.453 54.906 1.67082 1960.1 15.0 14.6 5.8
28 1 0 19 28.164 56.329 1.63195 216.6 1.7 1.6 5.8
29 2 1 7 28.474 56.948 1.61566 3960.1 30.2 29.3 5.8
30 2 0 12 28.981 57.961 1.5898 336.3 2.6 2.5 5.8
31 2 1 9 29.565 59.13 1.56113 366.5 2.8 2.7 5.8
32 1 1 18 29.642 59.285 1.55743 147.7 1.1 1.1 5.8
33 2 0 14 30.723 61.446 1.50772 1062.7 8.1 7.8 5.8
34 1 0 21 30.864 61.729 1.5015 702.4 5.4 5.2 5.8
35 2 1 11 30.895 61.791 1.50014 300.8 2.3 2.2 5.8
36 1 1 20 32.138 64.277 1.44799 173.0 1.3 1.3 5.9
37 2 1 13 32.449 64.899 1.43561 1343.0 10.2 9.8 5.9
38 1 0 23 33.685 67.37 1.38883 371.2 2.8 2.7 5.9
39 2 1 15 34.214 68.428 1.36991 271.2 2.1 2.0 5.9
40 2 2 0 34.701 69.402 1.35305 2097.7 16.0 15.2 5.9
41 1 1 22 34.781 69.562 1.35033 422.4 3.2 3.1 5.9
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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