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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FROHBERGITE
1, f-frohbergite
FeTe(2)
Orthorhombic P nnm Z = 2
R =0.045
2 .4 .1990
Ref.Str.:
Pertlik F. (1986)
* An. Oesterr. Akad. Wiss. Math.-Naturwiss., K1, 123, 123-135
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.29 alpha = 90.0
b = 6.273 beta = 90.0
c = 3.879 gamma = 90.0
Unit cell volume (cub. angs.) = 128.72
Molar volume ( cub.cm/mol.) = 38.77
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 Fe = 1.00
2 0.2043 0.362 0.0 0.0 Te = 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 0.2043 0.362 0.0
3 2 0.7957 0.638 0.0
4 1 0.5 0.5 0.5
5 2 0.2957 0.862 0.5
6 2 0.7043 0.138 0.5
X-ray density (g/cm cub.) = 8.02
MU (1/cm) = 2754.99 Mass attenuation coefficient (cm**2/g) = 343.405
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.492 6
2.5149 2
2.5149 2
2.6378 2
2.6378 2
2.6378 2
2.6378 2
2 Te 5.064 15
3.879 2
3.879 2
3.5756 2
4.7662 2
2.7694 2
4.7662 2
5.0298 2
3.7193 2
3.7193 2
3.7193 2
3.7193 2
3.5682 2
3.5682 2
3.5682 2
3.5682 2
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 1 1 0 12.778 25.557 0.124 38.02 4 11.4 119.9
2 0 1 1 15.731 31.461 0.152 24.42 4 72.3 3079.7
3 0 2 0 16.569 33.139 0.159 21.82 2 14.2 53.0
4 1 0 1 16.615 33.23 0.16 21.69 4 93.0 4528.2
5 1 1 1 18.634 37.268 0.179 16.88 8 125.7 12876.1
6 1 2 0 19.362 38.724 0.185 15.51 4 161.0 9710.2
7 2 0 0 19.765 39.531 0.189 14.82 2 101.2 1833.1
8 2 1 0 21.531 43.062 0.205 12.24 4 68.4 1384.3
9 1 2 1 23.819 47.637 0.226 9.75 8 31.0 450.9
10 2 1 1 25.686 51.371 0.242 8.21 8 122.3 5926.7
11 2 2 0 26.255 52.51 0.247 7.81 4 58.1 637.0
12 1 3 0 27.385 54.771 0.257 7.09 4 73.5 924.7
13 0 0 2 27.463 54.927 0.258 7.05 2 189.3 3050.0
14 0 3 1 29.075 58.151 0.272 6.19 4 164.1 4025.2
15 2 2 1 29.924 59.849 0.279 5.81 8 79.7 1779.3
16 1 1 2 30.762 61.525 0.286 5.46 8 7.4 14.5
17 1 3 1 30.966 61.933 0.288 5.38 8 72.4 1363.1
18 3 1 0 31.797 63.594 0.295 5.08 4 105.2 1356.9
19 0 2 2 32.836 65.671 0.303 4.73 4 9.9 11.3
20 2 3 0 33.045 66.089 0.305 4.67 4 40.1 180.9
21 3 0 1 33.863 67.726 0.311 4.44 4 75.0 602.1
22 1 2 2 34.61 69.219 0.318 4.24 8 133.3 3636.3
23 0 4 0 34.775 69.55 0.319 4.2 2 100.8 515.2
24 2 0 2 34.881 69.763 0.32 4.17 4 85.6 738.4
25 3 1 1 35.111 70.222 0.322 4.12 8 69.6 962.0
26 3 2 0 35.586 71.172 0.325 4.01 4 89.5 776.0
27 2 1 2 36.114 72.227 0.329 3.9 8 57.4 619.1
28 2 3 1 36.302 72.604 0.331 3.86 8 67.9 859.4
29 1 4 0 36.505 73.01 0.333 3.82 4 42.5 166.0
30 3 2 1 38.752 77.503 0.35 3.43 8 47.1 366.7
31 1 4 1 39.644 79.288 0.357 3.3 8 5.7 5.2
32 2 2 2 39.72 79.441 0.357 3.29 8 48.2 369.7
33 1 3 2 40.644 81.287 0.364 3.18 8 61.7 584.4
34 2 4 0 41.535 83.069 0.371 3.08 4 133.3 1323.2
35 3 3 0 41.571 83.142 0.371 3.08 4 55.9 232.0
36 4 0 0 42.558 85.117 0.378 2.99 2 81.9 242.3
37 4 1 0 43.726 87.452 0.386 2.9 4 89.1 555.9
38 3 1 2 44.446 88.892 0.391 2.86 8 90.6 1132.1
39 2 4 1 44.59 89.179 0.392 2.85 8 22.1 67.5
40 3 3 1 44.626 89.251 0.393 2.85 8 42.5 248.9
41 0 1 3 44.936 89.872 0.395 2.83 4 54.0 199.1
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 0 1 1 15.731 31.461 3.29919 3079.7 23.9 24.0 5.6
2 1 0 1 16.615 33.23 3.12814 4528.2 35.2 35.3 5.6
3 1 1 1 18.634 37.268 2.79938 12876.1 100.0 100.0 5.7
4 1 2 0 19.362 38.724 2.69793 9710.2 75.4 75.3 5.7
5 2 0 0 19.765 39.531 2.645 1833.1 14.2 14.2 5.7
6 2 1 0 21.531 43.062 2.43721 1384.3 10.8 10.7 5.7
7 1 2 1 23.819 47.637 2.21488 450.9 3.5 3.5 5.7
8 2 1 1 25.686 51.371 2.06367 5926.7 46.0 45.3 5.8
9 2 2 0 26.255 52.51 2.022 637.0 4.9 4.9 5.8
10 1 3 0 27.385 54.771 1.9446 924.7 7.2 7.0 5.8
11 0 0 2 27.463 54.927 1.9395 3050.0 23.7 23.2 5.8
12 0 3 1 29.075 58.151 1.84061 4025.2 31.3 30.5 5.8
13 2 2 1 29.924 59.849 1.79302 1779.3 13.8 13.5 5.8
14 1 3 1 30.966 61.933 1.73839 1363.1 10.6 10.3 5.8
15 3 1 0 31.797 63.594 1.69754 1356.9 10.5 10.2 5.9
16 2 3 0 33.045 66.089 1.64033 180.9 1.4 1.4 5.9
17 3 0 1 33.863 67.726 1.60526 602.1 4.7 4.5 5.9
18 1 2 2 34.61 69.219 1.5748 3636.3 28.2 27.1 5.9
19 0 4 0 34.775 69.55 1.56825 515.2 4.0 3.8 5.9
20 2 0 2 34.881 69.763 1.56407 738.4 5.7 5.5 5.9
21 3 1 1 35.111 70.222 1.55514 962.0 7.5 7.2 5.9
22 3 2 0 35.586 71.172 1.53708 776.0 6.0 5.8 5.9
23 2 1 2 36.114 72.227 1.51761 619.1 4.8 4.6 5.9
24 2 3 1 36.302 72.604 1.5108 859.4 6.7 6.4 6.0
25 1 4 0 36.505 73.01 1.50357 166.0 1.3 1.2 6.0
26 3 2 1 38.752 77.503 1.42898 366.7 2.8 2.7 6.0
27 2 2 2 39.72 79.441 1.39969 369.7 2.9 2.7 6.0
28 1 3 2 40.644 81.287 1.37323 584.4 4.5 4.2 6.1
29 2 4 0 41.535 83.069 1.34896 1323.2 10.3 9.6 6.1
30 3 3 0 41.571 83.142 1.348 232.0 1.8 1.7 6.1
31 4 0 0 42.558 85.117 1.3225 242.3 1.9 1.7 6.1
32 4 1 0 43.726 87.452 1.29405 555.9 4.3 4.0 6.2
33 3 1 2 44.446 88.892 1.27737 1132.1 8.8 8.1 6.2
34 3 3 1 44.626 89.251 1.27331 248.9 1.9 1.8 6.2
35 0 1 3 44.936 89.872 1.26638 199.1 1.5 1.4 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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