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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ILMENITE
10, t-ilmenite, s-ilmenite
FeTiO(3)
Hexagonal R 3(-) Z = 6
R =0.019
20 .5 .1991
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 2, 420-421
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.082 alpha = 90.0
b = 5.082 beta = 90.0
c = 14.026 gamma = 120.0
Unit cell volume (cub. angs.) = 313.71
Molar volume ( cub.cm/mol.) = 31.49
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.358 0.0 Fe = 1.00
2 0.0 0.0 0.142 0.0 Ti = 1.00
3 0.305 0.015 0.25 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 0.358
2 2 0.0 0.0 0.142
3 3 0.305 0.015 0.25
4 3 0.985 0.29 0.25
5 3 0.71 0.695 0.25
6 1 0.6667 0.3333 0.6913
7 1 0.3333 0.6667 0.0247
8 2 0.6667 0.3333 0.4753
9 2 0.3333 0.6667 0.8087
10 3 0.6517 0.6233 0.5833
11 3 0.0433 0.3617 0.9167
12 3 0.3767 0.0283 0.5833
13 3 0.6383 0.6817 0.9167
14 3 0.9717 0.3483 0.5833
15 3 0.3183 0.9566 0.9167
16 1 0.0 0.0 0.642
17 2 0.0 0.0 0.858
18 3 0.695 0.985 0.75
19 3 0.015 0.71 0.75
20 3 0.29 0.305 0.75
21 1 0.3333 0.6667 0.3087
22 1 0.6667 0.3333 0.9753
23 2 0.3333 0.6667 0.5247
24 2 0.6667 0.3333 0.1913
25 3 0.3483 0.3767 0.4167
26 3 0.9567 0.6383 0.0833
27 3 0.6233 0.9717 0.4167
28 3 0.3617 0.3183 0.0833
29 3 0.0283 0.6517 0.4167
30 3 0.6817 0.0434 0.0833
X-ray density (g/cm cub.) = 4.82
MU (1/cm) = 589.137 Mass attenuation coefficient (cm**2/g) = 122.287
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.1412 3
2.1412 3
2.1412 3
2.0215 3
2.0215 3
2.0216 3
2 Ti 2.568 6
2.1412 3
2.1412 3
2.1412 3
1.9232 3
1.9233 3
1.9232 3
3 O 3.264 12
3.011 3
2.6211 3
3.1982 3
3.011 3
3.1982 3
2.6211 3
2.9132 3
2.9788 3
2.9132 3
2.7349 3
2.8732 3
2.9789 3
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 3 11.03 22.059 0.107 51.75 2 22.9 55.3
2 1 0 1 12.298 24.597 0.119 41.21 6 11.0 30.1
3 1 0 -2 13.883 27.766 0.134 31.9 6 68.1 902.3
4 1 0 4 19.035 38.07 0.182 16.11 6 188.9 3504.8
5 1 1 0 20.61 41.221 0.197 13.5 6 169.8 2373.3
6 1 0 -5 22.217 44.434 0.211 11.41 6 1.9 0.3
7 0 0 6 22.497 44.993 0.214 11.09 2 29.3 19.3
8 1 1 -3 23.618 47.236 0.224 9.93 6 56.0 189.8
9 1 1 3 23.618 47.236 0.224 9.93 6 97.9 580.1
10 2 0 -1 24.295 48.591 0.23 9.32 6 25.2 36.0
11 2 0 2 25.214 50.429 0.238 8.56 6 22.9 27.4
12 2 0 -4 28.678 57.355 0.268 6.39 6 191.8 1433.5
13 1 0 7 29.373 58.745 0.274 6.05 6 25.3 23.7
14 2 0 5 31.105 62.21 0.289 5.33 6 14.1 6.4
15 1 1 -6 31.327 62.654 0.291 5.24 6 145.0 672.5
16 1 1 6 31.327 62.654 0.291 5.24 6 145.0 672.4
17 1 2 -1 32.784 65.568 0.303 4.75 6 12.2 4.3
18 2 1 1 32.784 65.568 0.303 4.75 6 36.5 38.5
19 1 0 -8 33.31 66.619 0.307 4.59 6 126.2 445.8
20 1 2 2 33.547 67.095 0.309 4.52 6 22.7 14.2
21 2 1 -2 33.547 67.095 0.309 4.52 6 37.0 37.7
22 0 0 9 35.026 70.051 0.321 4.14 2 3.7 0.1
23 1 2 -4 36.523 73.046 0.333 3.81 6 167.1 649.2
24 2 1 4 36.523 73.046 0.333 3.81 6 153.9 550.6
25 2 0 -7 37.137 74.275 0.337 3.69 6 12.6 3.6
26 3 0 0 37.568 75.136 0.341 3.62 6 220.0 1067.1
27 1 2 5 38.692 77.385 0.349 3.43 6 17.2 6.2
28 2 1 -5 38.692 77.385 0.349 3.43 6 24.9 12.9
29 3 0 -3 39.718 79.436 0.357 3.29 6 18.6 6.9
30 3 0 3 39.718 79.436 0.357 3.29 6 16.1 5.2
31 2 0 8 40.715 81.43 0.365 3.17 6 90.8 159.2
32 1 0 10 42.014 84.029 0.374 3.04 6 144.3 385.7
33 1 1 -9 42.322 84.643 0.376 3.01 6 50.7 47.2
34 1 1 9 42.322 84.643 0.376 3.01 6 44.1 35.7
35 1 2 -7 44.335 88.671 0.391 2.86 6 37.7 24.8
36 2 1 7 44.335 88.671 0.391 2.86 6 0.6 0.0
37 2 2 0 44.751 89.501 0.394 2.84 6 127.6 281.8
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 3 11.03 22.059 4.67533 55.3 1.6 1.6 5.6
2 1 0 2 13.883 27.766 3.72785 902.3 25.7 26.0 5.6
3 1 0 4 19.035 38.07 2.74249 3504.8 100.0 100.0 5.7
4 1 1 0 20.61 41.221 2.541 2373.3 67.7 67.5 5.7
5 1 1 3 23.618 47.236 2.23257 769.9 22.0 21.8 5.7
6 2 0 1 24.295 48.591 2.17398 36.0 1.0 1.0 5.7
7 2 0 4 28.678 57.355 1.86392 1433.5 40.9 40.0 5.8
8 1 1 6 31.327 62.654 1.72038 1344.8 38.4 37.2 5.8
9 2 1 1 32.784 65.568 1.6519 42.9 1.2 1.2 5.9
10 1 0 8 33.31 66.619 1.62877 445.8 12.7 12.3 5.9
11 2 1 2 33.547 67.095 1.61857 51.9 1.5 1.4 5.9
12 1 2 4 36.523 73.046 1.50293 1199.8 34.2 32.6 6.0
13 3 0 0 37.568 75.136 1.46705 1067.1 30.4 28.9 6.0
14 2 0 8 40.715 81.43 1.37125 159.2 4.5 4.3 6.1
15 1 0 10 42.014 84.029 1.33638 385.7 11.0 10.2 6.1
16 1 1 9 42.322 84.643 1.32849 82.9 2.4 2.2 6.1
17 2 2 0 44.751 89.501 1.2705 281.8 8.0 7.4 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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