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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BUKOVITE
3, t-thalcusite, f-sabatierite
Tl(2)(Cu,Fe)(4)Se(4)
Tetragonal I 4/mmm Z = 1
R =0.0264 NR =92
16 .4 .24
Ref.Str.:
Sejkora J., Mauro D., Biagioni C. (2023)
* J. Geosciences, 68, 179–184, DOI:10.3190/jgeosci.373
L: $Tl1.97 Cu3.06 Fe0.97 Se3.91 S0.09$
R: Locality - Ustalec uranium deposit, 15 km west of Horazd’ovice,
SW Bohemia, Czech Republic. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.9694 alpha = 90.0
b = 3.9694 beta = 90.0
c = 13.694 gamma = 90.0
Unit cell volume (cub. angs.) = 215.76
Molar volume ( cub.cm/mol.) = 129.96
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 Tl = 1.00
2 0.0 0.5 0.25 0.0 Cu = 0.75, Fe = 0.25
3 0.0 0.0 0.3379 0.0 Se = 0.99, S = 0.01
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 0.5 0.25
3 3 0.0 0.0 0.3379
4 2 0.5 0.0 0.25
5 1 0.5 0.5 0.5
6 2 0.5 0.0 0.75
7 3 0.5 0.5 0.8379
8 2 0.0 0.5 0.75
9 3 0.0 0.0 0.6621
10 3 0.5 0.5 0.1621
X-ray density (g/cm cub.) = 7.45
MU (1/cm) = 1495.816 Mass attenuation coefficient (cm**2/g) = 200.683
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Tl 4.236 8
3.5788 3
3.5788 3
3.5788 3
3.5788 3
3.5788 3
3.5788 3
3.5788 3
3.5788 3
2 Cu ,Fe 3.492 4
2.3209 3
2.3209 3
2.3209 3
2.3209 3
3 Se ,S 4.632 9
3.9694 3
3.9694 3
3.9694 3
3.9694 3
4.4407 3
3.6971 3
3.6971 3
3.6971 3
3.6971 3
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 0 2 7.506 15.013 0.073 114.24 2 10.2 51.0
2 1 0 1 13.569 27.138 0.131 33.49 8 86.3 4282.7
3 0 0 4 15.145 30.291 0.146 26.49 2 178.8 3636.6
4 1 0 3 17.375 34.75 0.167 19.68 8 255.4 22061.9
5 1 1 0 18.583 37.166 0.178 16.99 4 153.6 3444.5
6 1 1 2 20.146 40.292 0.193 14.2 8 186.9 8524.1
7 0 0 6 23.073 46.146 0.219 10.47 2 142.8 917.8
8 1 0 5 23.377 46.755 0.222 10.17 8 95.5 1593.6
9 1 1 4 24.336 48.672 0.23 9.28 8 21.1 70.7
10 2 0 0 26.787 53.574 0.252 7.46 4 319.0 6520.5
11 2 0 2 27.984 55.969 0.262 6.75 8 5.8 3.9
12 1 1 6 30.339 60.679 0.282 5.63 8 305.5 9030.4
13 2 1 1 30.537 61.073 0.284 5.55 16 74.8 1066.6
14 1 0 7 30.646 61.293 0.285 5.51 8 61.8 360.9
15 2 0 4 31.395 62.79 0.291 5.22 8 154.1 2129.6
16 0 0 8 31.503 63.006 0.292 5.18 2 182.3 739.6
17 2 1 3 32.727 65.454 0.302 4.77 16 213.6 7475.6
18 2 0 6 36.673 73.346 0.334 3.78 8 122.3 971.6
19 2 1 5 36.903 73.805 0.336 3.74 16 84.1 908.0
20 1 1 8 37.738 75.476 0.342 3.59 8 9.5 5.6
21 1 0 9 39.018 78.036 0.352 3.39 8 197.9 2280.4
22 2 2 0 39.595 79.19 0.356 3.31 4 279.1 2212.9
23 2 2 2 40.587 81.174 0.364 3.18 8 3.8 0.8
24 0 0 10 40.782 81.563 0.365 3.16 2 26.9 9.8
25 3 0 1 42.778 85.557 0.38 2.97 8 67.3 231.4
26 2 1 7 42.875 85.749 0.38 2.96 16 55.9 318.4
27 2 2 4 43.537 87.075 0.385 2.91 8 137.4 945.5
28 2 0 8 43.634 87.267 0.386 2.91 8 162.2 1315.4
29 3 0 3 44.736 89.472 0.393 2.84 8 190.2 1765.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 13.569 27.138 3.81247 4282.7 19.4 19.5 5.6
2 0 0 4 15.145 30.291 3.4235 3636.6 16.5 16.5 5.6
3 1 0 3 17.375 34.75 2.99529 22061.9 100.0 100.0 5.7
4 1 1 0 18.583 37.166 2.80679 3444.5 15.6 15.6 5.7
5 1 1 2 20.146 40.292 2.59705 8524.1 38.6 38.4 5.7
6 0 0 6 23.073 46.146 2.28233 917.8 4.2 4.1 5.7
7 1 0 5 23.377 46.755 2.25427 1593.6 7.2 7.1 5.7
8 2 0 0 26.787 53.574 1.9847 6520.5 29.6 29.0 5.8
9 1 1 6 30.339 60.679 1.77079 9030.4 40.9 39.7 5.8
10 2 1 1 30.537 61.073 1.76044 1066.6 4.8 4.7 5.8
11 1 0 7 30.646 61.293 1.75475 360.9 1.6 1.6 5.8
12 2 0 4 31.395 62.79 1.71703 2129.6 9.7 9.3 5.9
13 0 0 8 31.503 63.006 1.71175 739.6 3.4 3.2 5.9
14 2 1 3 32.727 65.454 1.65446 7475.6 33.9 32.6 5.9
15 2 0 6 36.673 73.346 1.49765 971.6 4.4 4.2 6.0
16 2 1 5 36.903 73.805 1.48963 908.0 4.1 3.9 6.0
17 1 0 9 39.018 78.036 1.42075 2280.4 10.3 9.7 6.0
18 2 2 0 39.595 79.19 1.40339 2212.9 10.0 9.4 6.0
19 3 0 1 42.778 85.557 1.317 231.4 1.0 1.0 6.1
20 2 1 7 42.875 85.749 1.31461 318.4 1.4 1.3 6.1
21 2 2 4 43.537 87.075 1.29853 945.5 4.3 3.9 6.1
22 2 0 8 43.634 87.267 1.29624 1315.4 6.0 5.5 6.2
23 3 0 3 44.736 89.472 1.27082 1765.8 8.0 7.3 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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