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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BYSTROMITE
4, t-bystromite, analogue
Ta(2)CrO(6)
Tetragonal P 4(2)/mnm Z = 2
P4(2)/mnm
22 .7 .19
Ref.Str.:
Massard P., Bernier J., Michel A. (1971)
* Annales de Chimie, 1971, 41-52
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.745 alpha = 90.0
b = 4.745 beta = 90.0
c = 9.305 gamma = 90.0
Unit cell volume (cub. angs.) = 209.5
Molar volume ( cub.cm/mol.) = 63.1
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 Cr = 1.00
2 0.0 0.0 0.334 0.0 Ta = 1.00
3 0.28 0.28 0.0 0.0 O = 1.00
4 0.292 0.292 0.323 0.0 O = 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 0.334
3 3 0.28 0.28 0.0
4 4 0.292 0.292 0.323
5 3 0.72 0.72 0.0
6 4 0.708 0.708 0.323
7 1 0.5 0.5 0.5
8 2 0.5 0.5 0.834
9 3 0.22 0.78 0.5
10 4 0.208 0.792 0.823
11 3 0.78 0.22 0.5
12 4 0.792 0.208 0.823
13 2 0.0 0.0 0.666
14 4 0.292 0.292 0.677
15 4 0.708 0.708 0.677
16 2 0.5 0.5 0.166
17 4 0.208 0.792 0.177
18 4 0.792 0.208 0.177
X-ray density (g/cm cub.) = 8.08
MU (1/cm) = 1740.355 Mass attenuation coefficient (cm**2/g) = 215.385
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cr 2.628 6
1.8789 3
1.8789 3
2.1589 4
2.1589 4
2.1589 4
2.1589 4
2 Ta 2.424 6
1.9621 4
1.9621 4
2.1367 3
2.1367 3
2.0205 4
2.0205 4
3 O 3.264 11
3.0066 4
2.9526 3
2.9549 4
2.862 4
2.9549 4
2.862 4
3.0066 4
2.9549 4
2.862 4
2.9549 4
2.862 4
4 O 3.264 10
3.0066 3
2.7915 4
2.862 3
2.9549 3
2.862 3
2.9549 3
2.7628 4
2.7628 4
2.7628 4
2.7628 4
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 11.084 22.169 0.107 51.21 2 97.7 2226.6
2 1 0 1 12.216 24.432 0.118 41.79 8 92.5 6515.4
3 1 1 0 15.461 30.923 0.149 25.34 4 305.6 21574.3
4 1 1 1 16.463 32.925 0.158 22.13 8 3.5 5.0
5 1 1 2 19.189 38.377 0.184 15.82 8 87.2 2193.0
6 1 0 3 20.153 40.306 0.193 14.19 8 269.6 18798.4
7 2 0 0 22.149 44.297 0.211 11.49 4 221.5 5135.9
8 0 0 4 22.613 45.226 0.215 10.96 2 78.9 311.1
9 1 1 3 23.124 46.248 0.22 10.42 8 59.2 665.2
10 2 1 0 24.93 49.86 0.236 8.79 8 26.9 115.5
11 2 0 2 25.037 50.074 0.237 8.7 8 80.1 1016.4
12 2 1 1 25.616 51.232 0.242 8.26 16 85.2 2185.5
13 2 1 2 27.599 55.199 0.259 6.97 16 4.3 4.7
14 1 1 4 27.897 55.794 0.262 6.8 8 85.8 912.5
15 2 1 3 30.712 61.424 0.285 5.48 16 264.6 13985.4
16 1 0 5 31.083 62.166 0.289 5.34 8 73.0 518.9
17 2 2 0 32.22 64.44 0.298 4.93 4 288.7 3746.9
18 2 0 4 32.582 65.163 0.301 4.81 8 90.7 721.2
19 2 2 1 32.804 65.609 0.303 4.74 8 1.4 0.2
20 1 1 5 33.341 66.681 0.307 4.58 8 6.9 4.0
21 2 2 2 34.526 69.052 0.317 4.26 8 77.6 468.3
22 2 1 4 34.788 69.576 0.319 4.2 16 1.7 0.4
23 3 0 1 35.004 70.007 0.321 4.14 8 80.5 489.3
24 0 0 6 35.223 70.446 0.322 4.09 2 285.3 1518.2
25 3 1 0 36.592 73.183 0.333 3.8 8 231.6 3714.8
26 3 1 1 37.143 74.286 0.338 3.69 16 3.3 1.5
27 2 2 3 37.313 74.626 0.339 3.66 8 9.2 5.6
28 3 1 2 38.781 77.562 0.35 3.42 16 72.9 662.5
29 3 0 3 39.405 78.811 0.355 3.33 8 258.4 4054.6
30 1 1 6 39.449 78.898 0.355 3.33 8 233.9 3316.1
31 2 1 5 39.738 79.477 0.357 3.29 16 74.1 658.2
32 2 2 4 41.099 82.198 0.367 3.13 8 71.5 291.3
33 3 1 3 41.468 82.936 0.37 3.09 16 28.4 90.5
34 3 2 0 42.818 85.635 0.38 2.97 8 13.0 9.1
35 3 2 1 43.348 86.697 0.384 2.93 16 73.8 581.6
36 2 0 6 43.555 87.11 0.385 2.91 8 190.9 1934.8
37 1 0 7 44.33 88.661 0.391 2.86 8 80.0 334.0
38 3 2 2 44.938 89.875 0.395 2.83 16 1.5 0.2
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 0 2 11.084 22.169 4.6525 2226.6 10.3 10.4 5.6
2 1 0 1 12.216 24.432 4.22712 6515.4 30.2 30.4 5.6
3 1 1 0 15.461 30.923 3.35522 21574.3 100.0 100.0 5.6
4 1 1 2 19.189 38.377 2.72137 2193.0 10.2 10.1 5.7
5 1 0 3 20.153 40.306 2.59621 18798.4 87.1 86.4 5.7
6 2 0 0 22.149 44.297 2.3725 5135.9 23.8 23.5 5.7
7 0 0 4 22.613 45.226 2.32625 311.1 1.4 1.4 5.7
8 1 1 3 23.124 46.248 2.27758 665.2 3.1 3.0 5.7
9 2 0 2 25.037 50.074 2.11356 1016.4 4.7 4.6 5.7
10 2 1 1 25.616 51.232 2.06891 2185.5 10.1 9.9 5.8
11 1 1 4 27.897 55.794 1.91172 912.5 4.2 4.1 5.8
12 2 1 3 30.712 61.424 1.75137 13985.4 64.8 62.6 5.8
13 1 0 5 31.083 62.166 1.73251 518.9 2.4 2.3 5.8
14 2 2 0 32.22 64.44 1.67761 3746.9 17.4 16.7 5.9
15 2 0 4 32.582 65.163 1.66102 721.2 3.3 3.2 5.9
16 2 2 2 34.526 69.052 1.57815 468.3 2.2 2.1 5.9
17 3 0 1 35.004 70.007 1.5593 489.3 2.3 2.2 5.9
18 0 0 6 35.223 70.446 1.55083 1518.2 7.0 6.7 5.9
19 3 1 0 36.592 73.183 1.5005 3714.8 17.2 16.3 6.0
20 3 1 2 38.781 77.562 1.42807 662.5 3.1 2.9 6.0
21 3 0 3 39.405 78.811 1.40904 4054.6 18.8 17.6 6.0
22 1 1 6 39.449 78.898 1.40773 3316.1 15.4 14.4 6.0
23 2 1 5 39.738 79.477 1.39916 658.2 3.1 2.8 6.0
24 2 2 4 41.099 82.198 1.36069 291.3 1.4 1.3 6.1
25 3 2 1 43.348 86.697 1.30306 581.6 2.7 2.5 6.1
26 2 0 6 43.555 87.11 1.2981 1934.8 9.0 8.2 6.1
27 1 0 7 44.33 88.661 1.28001 334.0 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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