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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HOLLANDITE
10, td-hollandite, at 200'K, DF
Cs(0.82)Ba(0.41)Ti(8)O(16)
Tetragonal I 4/m Z = 1
R =0.023
10 .12 .1992
Ref.Str.:
Cheary R.W. (1991)
* Acta Cryst., B 47, 325-333
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.2223 alpha = 90.0
b = 10.2223 beta = 90.0
c = 2.9637 gamma = 90.0
Unit cell volume (cub. angs.) = 309.7
Molar volume ( cub.cm/mol.) = 186.54
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.382 1.72 Cs = 0.2 , Ba = 0.12
2 0.349 0.1654 0.0 0.63 Ti = 1.00
3 0.1575 0.2055 0.0 0.54 O = 1.00
4 0.5388 0.1674 0.0 0.64 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.382
2 2 0.349 0.1654 0.0
3 3 0.1575 0.2055 0.0
4 4 0.5388 0.1674 0.0
5 2 0.8346 0.349 0.0
6 2 0.651 0.8346 0.0
7 2 0.1654 0.651 0.0
8 3 0.7945 0.1575 0.0
9 3 0.8425 0.7945 0.0
10 3 0.2055 0.8425 0.0
11 4 0.8326 0.5388 0.0
12 4 0.4612 0.8326 0.0
13 4 0.1674 0.4612 0.0
14 1 0.5 0.5 0.882
15 2 0.151 0.3346 0.5
16 3 0.3425 0.2945 0.5
17 4 0.9612 0.3326 0.5
18 2 0.6654 0.151 0.5
19 2 0.849 0.6654 0.5
20 2 0.3346 0.849 0.5
21 3 0.7055 0.3425 0.5
22 3 0.6575 0.7055 0.5
23 3 0.2945 0.6575 0.5
24 4 0.6674 0.9612 0.5
25 4 0.0388 0.6674 0.5
26 4 0.3326 0.0388 0.5
27 1 0.0 0.0 0.618
28 1 0.5 0.5 0.118
X-ray density (g/cm cub.) = 4.38
MU (1/cm) = 750.232 Mass attenuation coefficient (cm**2/g) = 171.352
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cs ,Ba 3.612 12
3.2187 3
2.8787 3
3.2187 3
2.8787 3
3.2187 3
2.8787 3
3.2187 3
2.8787 3
3.4408 4
3.4408 4
3.4408 4
3.4408 4
2 Ti 2.568 6
2.0 3
1.9403 4
1.9854 3
1.9854 3
1.9746 4
1.9746 4
3 O 3.264 9
2.9637 3
2.9637 3
2.6158 4
2.569 3
2.569 3
2.8126 4
2.8126 4
2.8816 4
2.8816 4
4 O 3.264 11
2.9637 4
2.9637 4
2.6158 3
2.8126 3
2.8126 3
2.8816 3
2.8816 3
2.8926 4
2.8926 4
2.8926 4
2.8926 4
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 1 0 6.117 12.235 0.069 173.15 4 1.5 1.5
2 2 0 0 8.668 17.336 0.098 85.12 4 23.9 202.6
3 2 2 0 12.306 24.612 0.138 41.16 4 76.9 1015.8
4 1 3 0 13.785 27.571 0.155 32.38 4 150.7 3067.2
5 3 1 0 13.785 27.571 0.155 32.38 4 111.2 1668.6
6 1 0 1 15.7 31.4 0.176 24.52 8 37.9 294.4
7 4 0 0 17.542 35.085 0.196 19.27 4 34.9 98.1
8 1 2 1 18.044 36.087 0.201 18.12 8 97.2 1427.5
9 2 1 1 18.044 36.087 0.201 18.12 8 49.9 376.1
10 3 3 0 18.645 37.289 0.208 16.86 4 3.5 0.9
11 2 4 0 19.694 39.387 0.219 14.94 4 94.3 554.4
12 4 2 0 19.694 39.387 0.219 14.94 4 62.7 244.9
13 3 0 1 20.149 40.297 0.224 14.2 8 111.0 1458.1
14 2 3 1 22.085 44.17 0.244 11.56 8 13.0 16.4
15 3 2 1 22.085 44.17 0.244 11.56 8 50.4 244.7
16 1 5 0 22.596 45.191 0.249 10.98 4 17.7 14.4
17 5 1 0 22.596 45.191 0.249 10.98 4 77.3 273.9
18 1 4 1 23.895 47.79 0.263 9.68 8 52.3 221.0
19 4 1 1 23.895 47.79 0.263 9.68 8 102.1 841.0
20 4 4 0 25.23 50.461 0.277 8.55 4 69.9 174.1
21 3 5 0 26.064 52.129 0.285 7.94 4 62.3 128.5
22 5 3 0 26.064 52.129 0.285 7.94 4 35.5 41.6
23 6 0 0 26.88 53.759 0.293 7.4 4 171.7 910.2
24 3 4 1 27.24 54.479 0.297 7.18 8 4.1 1.0
25 4 3 1 27.24 54.479 0.297 7.18 8 32.5 63.3
26 5 0 1 27.24 54.479 0.297 7.18 8 13.2 10.5
27 2 6 0 28.462 56.924 0.309 6.5 4 22.7 14.0
28 6 2 0 28.462 56.924 0.309 6.5 4 13.4 4.8
29 2 5 1 28.809 57.617 0.313 6.32 8 136.8 986.7
30 5 2 1 28.809 57.617 0.313 6.32 8 64.7 221.0
31 0 0 2 31.319 62.638 0.337 5.25 2 151.6 251.5
32 1 6 1 31.797 63.594 0.342 5.08 8 23.4 23.3
33 6 1 1 31.797 63.594 0.342 5.08 8 63.2 169.0
34 1 1 2 32.047 64.094 0.344 4.99 8 32.5 44.0
35 1 7 0 32.197 64.393 0.346 4.94 4 30.2 18.8
36 5 5 0 32.197 64.393 0.346 4.94 4 37.5 29.0
37 7 1 0 32.197 64.393 0.346 4.94 4 14.5 4.3
38 2 0 2 32.766 65.532 0.351 4.76 8 44.7 79.2
39 4 6 0 32.914 65.828 0.353 4.71 4 25.5 12.8
40 6 4 0 32.914 65.828 0.353 4.71 4 10.5 2.2
41 4 5 1 33.233 66.465 0.356 4.62 8 50.3 97.4
42 5 4 1 33.233 66.465 0.356 4.62 8 138.8 741.1
43 2 2 2 34.18 68.361 0.365 4.35 8 14.1 7.2
44 3 6 1 34.638 69.275 0.369 4.23 8 39.1 54.1
45 6 3 1 34.638 69.275 0.369 4.23 8 43.0 65.2
46 1 3 2 34.877 69.754 0.371 4.17 8 59.7 124.3
47 3 1 2 34.877 69.754 0.371 4.17 8 36.1 45.5
48 3 7 0 35.021 70.041 0.373 4.14 4 87.1 131.0
49 7 3 0 35.021 70.041 0.373 4.14 4 104.1 187.2
50 7 0 1 36.017 72.034 0.382 3.92 8 35.9 42.1
51 4 0 2 36.932 73.864 0.39 3.73 8 53.5 89.0
52 8 0 0 37.072 74.145 0.391 3.71 4 7.7 0.9
53 2 7 1 37.375 74.75 0.394 3.65 8 17.7 9.5
54 7 2 1 37.375 74.75 0.394 3.65 8 42.8 55.9
55 3 3 2 37.607 75.215 0.396 3.61 8 41.5 51.8
56 2 4 2 38.278 76.556 0.402 3.5 8 28.0 23.0
57 4 2 2 38.278 76.556 0.402 3.5 8 15.5 7.0
58 2 8 0 38.417 76.833 0.403 3.48 4 51.6 38.6
59 8 2 0 38.417 76.833 0.403 3.48 4 14.6 3.1
60 6 6 0 39.746 79.493 0.415 3.29 4 100.1 137.5
61 5 6 1 40.043 80.085 0.418 3.25 8 21.9 13.0
62 6 5 1 40.043 80.085 0.418 3.25 8 17.8 8.5
63 1 5 2 40.27 80.54 0.42 3.22 8 36.4 35.5
64 5 1 2 40.27 80.54 0.42 3.22 8 18.5 9.2
65 5 7 0 40.407 80.814 0.421 3.21 4 60.8 49.5
66 7 5 0 40.407 80.814 0.421 3.21 4 23.9 7.7
67 1 8 1 41.359 82.718 0.429 3.1 8 39.8 41.0
68 4 7 1 41.359 82.718 0.429 3.1 8 39.6 40.5
69 7 4 1 41.359 82.718 0.429 3.1 8 23.8 14.7
70 8 1 1 41.359 82.718 0.429 3.1 8 24.2 15.2
71 4 4 2 42.239 84.479 0.436 3.02 8 22.3 12.5
72 4 8 0 42.375 84.749 0.437 3.0 4 20.8 5.4
73 8 4 0 42.375 84.749 0.437 3.0 4 59.4 44.3
74 3 5 2 42.892 85.785 0.442 2.96 8 17.6 7.6
75 5 3 2 42.892 85.785 0.442 2.96 8 1.0 0.0
76 1 9 0 43.028 86.055 0.443 2.95 4 101.4 126.7
77 9 1 0 43.028 86.055 0.443 2.95 4 48.1 28.5
78 6 0 2 43.544 87.089 0.447 2.91 8 89.3 193.8
79 3 8 1 43.971 87.942 0.451 2.89 8 42.1 42.6
80 8 3 1 43.971 87.942 0.451 2.89 8 21.9 11.5
81 2 6 2 44.846 89.693 0.458 2.84 8 10.3 2.5
82 6 2 2 44.846 89.693 0.458 2.84 8 36.5 31.5
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 8.668 17.336 5.11115 202.6 4.3 4.3 5.6
2 2 2 0 12.306 24.612 3.61413 1015.8 21.4 21.5 5.6
3 1 3 0 13.785 27.571 3.23258 4735.8 100.0 100.0 5.6
4 1 0 1 15.7 31.4 2.84652 294.4 6.2 6.2 5.6
5 4 0 0 17.542 35.085 2.55557 98.1 2.1 2.1 5.7
6 1 2 1 18.044 36.087 2.48686 1803.7 38.1 37.8 5.7
7 2 4 0 19.694 39.387 2.28578 799.3 16.9 16.7 5.7
8 3 0 1 20.149 40.297 2.23621 1458.1 30.8 30.4 5.7
9 3 2 1 22.085 44.17 2.04871 261.1 5.5 5.4 5.7
10 5 1 0 22.596 45.191 2.00476 288.2 6.1 6.0 5.7
11 4 1 1 23.895 47.79 1.90163 1062.0 22.4 22.0 5.7
12 4 4 0 25.23 50.461 1.80706 174.1 3.7 3.6 5.8
13 3 5 0 26.064 52.129 1.75311 170.1 3.6 3.5 5.8
14 6 0 0 26.88 53.759 1.70372 910.2 19.2 18.7 5.8
15 4 3 1 27.24 54.479 1.68289 73.7 1.6 1.5 5.8
16 2 5 1 28.809 57.617 1.59847 1207.7 25.5 24.7 5.8
17 0 0 2 31.319 62.638 1.48187 251.5 5.3 5.1 5.8
18 6 1 1 31.797 63.594 1.46187 192.2 4.1 3.9 5.9
19 5 5 0 32.197 64.393 1.44565 52.1 1.1 1.1 5.9
20 2 0 2 32.766 65.532 1.42326 79.2 1.7 1.6 5.9
21 5 4 1 33.233 66.465 1.40551 838.5 17.7 16.9 5.9
22 6 3 1 34.638 69.275 1.35521 119.3 2.5 2.4 5.9
23 1 3 2 34.877 69.754 1.34707 169.8 3.6 3.4 5.9
24 7 3 0 35.021 70.041 1.34225 318.2 6.7 6.4 5.9
25 4 0 2 36.932 73.864 1.28194 89.0 1.9 1.8 6.0
26 7 2 1 37.375 74.75 1.26893 65.4 1.4 1.3 6.0
27 3 3 2 37.607 75.215 1.26225 51.8 1.1 1.0 6.0
28 6 6 0 39.746 79.493 1.20471 137.5 2.9 2.7 6.0
29 5 7 0 40.407 80.814 1.18832 57.1 1.2 1.1 6.1
30 1 8 1 41.359 82.718 1.16572 111.4 2.4 2.2 6.1
31 8 4 0 42.375 84.749 1.14289 49.7 1.0 1.0 6.1
32 1 9 0 43.028 86.055 1.12886 155.2 3.3 3.0 6.1
33 6 0 2 43.544 87.089 1.1181 193.8 4.1 3.7 6.1
34 3 8 1 43.971 87.942 1.10944 54.1 1.1 1.0 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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