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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ANATASE
1, t-anatase, f-rutile
TiO(2)
Tetragonal I 4(1)/amd Z = 4
I4(1)/amd
8 .5 .1991
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 253-254
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.785 alpha = 90.0
b = 3.785 beta = 90.0
c = 9.514 gamma = 90.0
Unit cell volume (cub. angs.) = 136.3
Molar volume ( cub.cm/mol.) = 20.52
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 Ti = 1.00
2 0.0 0.0 0.2066 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 0.2066
3 2 0.0 0.0 0.7934
4 1 0.5 0.0 0.75
5 1 0.5 0.5 0.5
6 1 0.0 0.5 0.25
7 2 0.5 0.0 0.9566
8 2 0.5 0.5 0.7066
9 2 0.0 0.5 0.4566
10 2 0.5 0.0 0.5434
11 2 0.5 0.5 0.2934
12 2 0.0 0.5 0.0434
X-ray density (g/cm cub.) = 3.89
MU (1/cm) = 503.295 Mass attenuation coefficient (cm**2/g) = 129.305
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti 2.568 6
1.9656 2
1.9656 2
1.937 2
1.937 2
1.937 2
1.937 2
2 O 3.264 10
3.0395 2
3.0395 2
3.0395 2
3.0395 2
2.8009 2
2.8009 2
2.8009 2
2.8009 2
2.4479 2
2.4479 2
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 0 1 12.652 25.303 0.142 38.83 8 61.4 6310.3
2 1 0 3 18.474 36.948 0.206 17.21 8 22.6 377.4
3 0 0 4 18.896 37.792 0.21 16.37 2 84.3 1251.1
4 1 1 2 19.283 38.565 0.214 15.65 8 26.3 465.9
5 2 0 0 24.018 48.035 0.264 9.56 4 94.8 1851.4
6 2 0 2 25.979 51.958 0.284 8.0 8 0.0 0.0
7 1 0 5 26.942 53.884 0.294 7.36 8 61.8 1212.5
8 2 1 1 27.53 55.059 0.3 7.01 16 44.4 1187.8
9 2 1 3 31.052 62.105 0.335 5.35 16 20.3 188.9
10 2 0 4 31.341 62.683 0.338 5.24 8 63.6 913.1
11 1 1 6 34.377 68.754 0.367 4.3 8 49.1 446.6
12 2 2 0 35.142 70.285 0.374 4.11 4 73.1 473.1
13 1 0 7 37.026 74.051 0.391 3.72 8 15.3 37.2
14 2 1 5 37.522 75.043 0.395 3.63 16 48.9 746.3
15 3 0 1 38.015 76.03 0.4 3.54 8 36.1 199.2
16 2 0 6 39.328 78.655 0.411 3.34 8 0.0 0.0
17 0 0 8 40.369 80.737 0.42 3.21 2 29.6 30.4
18 3 0 3 41.077 82.153 0.427 3.13 8 18.3 45.0
19 2 2 4 41.335 82.67 0.429 3.1 8 52.7 371.8
20 3 1 2 41.576 83.151 0.431 3.08 16 22.9 138.9
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 1 0 1 12.652 25.303 3.5169 6310.3 100.0 100.0 5.6
2 1 0 3 18.474 36.948 2.43086 377.4 6.0 5.9 5.7
3 0 0 4 18.896 37.792 2.3785 1251.1 19.8 19.6 5.7
4 1 1 2 19.283 38.565 2.33256 465.9 7.4 7.3 5.7
5 2 0 0 24.018 48.035 1.8925 1851.4 29.3 28.7 5.7
6 1 0 5 26.942 53.884 1.70006 1212.5 19.2 18.7 5.8
7 2 1 1 27.53 55.059 1.66653 1187.8 18.8 18.3 5.8
8 2 1 3 31.052 62.105 1.4933 188.9 3.0 2.9 5.8
9 2 0 4 31.341 62.683 1.48092 913.1 14.5 13.9 5.8
10 1 1 6 34.377 68.754 1.36421 446.6 7.1 6.7 5.9
11 2 2 0 35.142 70.285 1.3382 473.1 7.5 7.1 5.9
12 2 1 5 37.522 75.043 1.2647 746.3 11.8 11.1 6.0
13 3 0 1 38.015 76.03 1.25072 199.2 3.2 3.0 6.0
14 2 2 4 41.335 82.67 1.16628 371.8 5.9 5.4 6.1
15 3 1 2 41.576 83.151 1.16074 138.9 2.2 2.0 6.1
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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