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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RUTILE
1, t-rutile, at 25'C, f-rutile
TiO(2)
Tetragonal P 4(2)/mnm Z = 2
R =0.047 NR =61
7 .9 .1990
Ref.Str.:
Meagher E.P., George A.L. (1979)
* Canad. Mineral., 17, 77-85
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.593 alpha = 90.0
b = 4.593 beta = 90.0
c = 2.959 gamma = 90.0
Unit cell volume (cub. angs.) = 62.42
Molar volume ( cub.cm/mol.) = 18.8
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 0.42 Ti = 1.00
2 0.3051 0.3051 0.0 0.6 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 0.3051 0.3051 0.0
3 2 0.6949 0.6949 0.0
4 1 0.5 0.5 0.5
5 2 0.1949 0.8051 0.5
6 2 0.8051 0.1949 0.5
X-ray density (g/cm cub.) = 4.25
MU (1/cm) = 549.478 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
1.9818 2
1.9818 2
1.9472 2
1.9472 2
1.9472 2
1.9472 2
2 O 3.264 11
2.959 2
2.959 2
2.5319 2
2.7783 2
2.7783 2
2.7783 2
2.7783 2
2.7783 2
2.7783 2
2.7783 2
2.7783 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 1 0 13.72 27.44 0.154 32.71 4 38.1 4866.4
2 1 0 1 18.039 36.078 0.201 18.13 8 24.5 2231.3
3 2 0 0 19.598 39.196 0.218 15.1 4 14.8 340.0
4 1 1 1 20.62 41.239 0.229 13.49 8 17.8 880.1
5 2 1 0 22.025 44.049 0.243 11.63 8 11.5 315.8
6 2 1 1 27.162 54.323 0.296 7.23 16 30.3 2719.2
7 2 2 0 28.317 56.634 0.308 6.58 4 34.5 803.4
8 0 0 2 31.375 62.75 0.338 5.23 2 37.6 378.3
9 3 1 0 32.028 64.056 0.344 5.0 8 19.6 393.1
10 2 2 1 32.757 65.515 0.351 4.76 8 5.3 27.9
11 3 0 1 34.505 69.01 0.368 4.27 8 33.0 953.3
12 1 1 2 34.898 69.795 0.371 4.17 8 23.5 474.7
13 3 1 1 36.212 72.425 0.383 3.87 16 5.6 50.0
14 3 2 0 37.206 74.411 0.393 3.68 8 3.7 10.3
15 2 0 2 38.267 76.534 0.402 3.5 8 12.2 107.3
16 2 1 2 39.914 79.827 0.416 3.27 16 6.3 53.7
17 3 2 1 41.173 82.345 0.427 3.12 16 12.9 212.5
18 4 0 0 42.131 84.262 0.435 3.03 4 21.1 138.8
19 4 1 0 43.747 87.494 0.449 2.9 8 8.8 46.2
20 2 2 2 44.775 89.549 0.457 2.84 8 24.0 335.0
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 1 0 13.72 27.44 3.24774 4866.4 100.0 100.0 5.6
2 1 0 1 18.039 36.078 2.48748 2231.3 45.9 45.5 5.7
3 2 0 0 19.598 39.196 2.2965 340.0 7.0 6.9 5.7
4 1 1 1 20.62 41.239 2.1873 880.1 18.1 17.9 5.7
5 2 1 0 22.025 44.049 2.05405 315.8 6.5 6.4 5.7
6 2 1 1 27.162 54.323 1.68735 2719.2 55.9 54.4 5.8
7 2 2 0 28.317 56.634 1.62387 803.4 16.5 16.0 5.8
8 0 0 2 31.375 62.75 1.4795 378.3 7.8 7.5 5.9
9 3 1 0 32.028 64.056 1.45243 393.1 8.1 7.7 5.9
10 3 0 1 34.505 69.01 1.35977 953.3 19.6 18.6 5.9
11 1 1 2 34.898 69.795 1.34638 474.7 9.8 9.3 5.9
12 3 1 1 36.212 72.425 1.30383 50.0 1.0 1.0 5.9
13 2 0 2 38.267 76.534 1.24374 107.3 2.2 2.1 6.0
14 2 1 2 39.914 79.827 1.2005 53.7 1.1 1.0 6.0
15 3 2 1 41.173 82.345 1.17005 212.5 4.4 4.0 6.1
16 4 0 0 42.131 84.262 1.14825 138.8 2.9 2.6 6.1
17 2 2 2 44.775 89.549 1.09365 335.0 6.9 6.3 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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