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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PEROVSKITE
37, td-perovskite, analogue
FeTiO(3)
Hexagonal R 3c Z = 6
R =0.034
17 .9 .1996
Ref.Str.:
Leinenweber K., Linton J.B., Navrotsky A., Fei Y., Parise J.B. (1995)
* Phys. Chem. Minerals, 22, 251-258
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.1233 alpha = 90.0
b = 5.1233 beta = 90.0
c = 13.7602 gamma = 120.0
Unit cell volume (cub. angs.) = 312.8
Molar volume ( cub.cm/mol.) = 31.4
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.287 0.0 Fe = 1.00
2 0.0 0.0 0.0 0.0 Ti = 1.00
3 0.0449 0.3446 0.064 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 0.287
2 2 0.0 0.0 0.0
3 3 0.0449 0.3446 0.064
4 3 0.6554 0.7003 0.064
5 3 0.2997 0.9551 0.064
6 1 0.6667 0.3333 0.6203
7 1 0.3333 0.6667 0.9537
8 2 0.6667 0.3333 0.3333
9 2 0.3333 0.6667 0.6667
10 3 0.3221 0.0336 0.3973
11 3 0.633 0.6218 0.7307
12 3 0.9664 0.2884 0.3973
13 3 0.3782 0.0113 0.7307
14 3 0.7116 0.6779 0.3973
15 3 0.9887 0.3669 0.7307
16 1 0.0 0.0 0.787
17 2 0.0 0.0 0.5
18 3 0.0449 0.7003 0.564
19 3 0.6554 0.9551 0.564
20 3 0.2997 0.3446 0.564
21 1 0.6667 0.3333 0.1203
22 1 0.3333 0.6667 0.4537
23 2 0.6667 0.3333 0.8333
24 2 0.3333 0.6667 0.1667
25 3 0.3221 0.2884 0.8973
26 3 0.633 0.0113 0.2307
27 3 0.9664 0.6779 0.8973
28 3 0.3782 0.367 0.2307
29 3 0.7116 0.0336 0.8973
30 3 0.9887 0.6218 0.2307
X-ray density (g/cm cub.) = 4.83
MU (1/cm) = 882.529 Mass attenuation coefficient (cm**2/g) = 182.65
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.1847 3
2.1847 3
2.1847 3
2.061 3
2.0609 3
2.0609 3
2 Ti 2.568 6
1.8813 3
1.8813 3
1.8814 3
2.1128 3
2.1128 3
2.1128 3
3 O 3.264 10
2.7211 3
2.8795 3
2.7211 3
2.8795 3
2.787 3
3.0041 3
3.0042 3
2.8272 3
2.8273 3
2.787 3
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 -2 11.922 23.844 0.134 43.99 6 66.8 1202.6
2 1 0 4 16.459 32.918 0.184 22.14 6 183.7 4582.3
3 1 1 0 17.499 34.999 0.195 19.38 6 164.5 3214.7
4 0 0 6 19.626 39.251 0.218 15.05 2 44.1 59.8
5 1 1 3 20.146 40.292 0.224 14.2 12 76.9 1029.6
6 2 0 2 21.396 42.793 0.237 12.42 6 47.4 171.0
7 2 0 -4 24.403 48.806 0.268 9.22 6 184.7 1930.2
8 1 1 6 26.796 53.591 0.293 7.45 12 149.6 2045.5
9 2 1 1 27.563 55.125 0.3 6.99 12 24.8 52.8
10 2 1 -2 28.214 56.428 0.307 6.63 12 38.2 118.4
11 1 0 -8 28.705 57.41 0.312 6.38 6 109.4 468.1
12 2 1 4 30.73 61.46 0.332 5.47 12 149.8 1506.1
13 3 0 0 31.387 62.774 0.338 5.22 6 216.0 1493.7
14 2 1 -5 32.539 65.079 0.349 4.83 12 21.3 26.9
15 2 0 8 34.518 69.036 0.368 4.26 6 82.9 179.6
16 1 0 10 35.88 71.76 0.38 3.94 6 144.0 501.6
17 1 1 9 35.925 71.849 0.381 3.94 12 47.0 106.8
18 2 2 0 36.969 73.939 0.39 3.73 6 126.2 364.1
19 2 1 7 37.139 74.279 0.392 3.69 12 18.8 16.0
20 3 0 -6 38.296 76.592 0.402 3.5 6 50.0 53.7
21 3 0 6 38.296 76.592 0.402 3.5 6 49.2 51.9
22 2 2 3 38.638 77.276 0.405 3.44 12 36.4 56.0
23 3 1 -1 38.935 77.871 0.408 3.4 12 23.4 22.7
24 3 1 2 39.485 78.97 0.413 3.32 12 43.7 77.8
25 2 1 -8 39.904 79.808 0.416 3.27 12 81.0 262.8
26 2 0 -10 41.203 82.405 0.428 3.12 6 112.3 241.1
27 3 1 -4 41.666 83.332 0.432 3.07 12 109.3 450.0
28 0 0 12 42.202 84.404 0.436 3.02 2 25.1 3.9
29 3 1 5 43.289 86.577 0.445 2.93 12 21.2 16.1
30 2 2 6 43.537 87.074 0.447 2.91 12 101.3 366.9
31 4 0 -2 44.7 89.399 0.457 2.84 6 45.0 35.4
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 2 11.922 23.844 3.7288 1202.6 26.2 26.4 5.6
2 1 0 4 16.459 32.918 2.71865 4582.3 100.0 100.0 5.6
3 1 1 0 17.499 34.999 2.56167 3214.7 70.2 70.0 5.7
4 0 0 6 19.626 39.251 2.29337 59.8 1.3 1.3 5.7
5 1 1 3 20.146 40.292 2.23651 1029.6 22.5 22.3 5.7
6 2 0 2 21.396 42.793 2.11142 171.0 3.7 3.7 5.7
7 2 0 4 24.403 48.806 1.8644 1930.2 42.1 41.4 5.7
8 1 1 6 26.796 53.591 1.70867 2045.5 44.6 43.7 5.8
9 2 1 1 27.563 55.125 1.66469 52.8 1.2 1.1 5.8
10 2 1 2 28.214 56.428 1.6293 118.4 2.6 2.5 5.8
11 1 0 8 28.705 57.41 1.60374 468.1 10.2 9.9 5.8
12 2 1 4 30.73 61.46 1.50742 1506.1 32.9 31.8 5.8
13 3 0 0 31.387 62.774 1.47898 1493.7 32.6 31.5 5.9
14 2 0 8 34.518 69.036 1.35932 179.6 3.9 3.7 5.9
15 1 0 10 35.88 71.76 1.31427 501.6 10.9 10.4 5.9
16 1 1 9 35.925 71.849 1.31286 106.8 2.3 2.2 5.9
17 2 2 0 36.969 73.939 1.28084 364.1 7.9 7.5 6.0
18 3 0 6 38.296 76.592 1.24293 105.6 2.3 2.2 6.0
19 2 2 3 38.638 77.276 1.23364 56.0 1.2 1.1 6.0
20 3 1 2 39.485 78.97 1.21136 77.8 1.7 1.6 6.0
21 2 1 8 39.904 79.808 1.20074 262.8 5.7 5.4 6.0
22 2 0 10 41.203 82.405 1.16935 241.1 5.3 4.9 6.1
23 3 1 4 41.666 83.332 1.15868 450.0 9.8 9.1 6.1
24 2 2 6 43.537 87.074 1.11825 366.9 8.0 7.4 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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