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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PSEUDORUTILE
1, DN, f-pseudorutile
Fe(2)Ti(3)O(9)
Hexagonal P 6(3)22 Z = 6
R =0.069
25 .2 .16
Ref.Str.:
Grey I.E., Reid A.F. (1975)
* Amer. Mineral., 60, 898-906
L: $Fe3+4.728 Mn0.272 Ti9.67 O27$
R: Locality - South Australian. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 14.375 alpha = 90.0
b = 14.375 beta = 90.0
c = 4.615 gamma = 120.0
Unit cell volume (cub. angs.) = 825.88
Molar volume ( cub.cm/mol.) = 82.91
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 Fe = 0.24, Ti = 0.49, Mn = 0.02
2 0.206 0.0 0.0 0.0 Fe = 0.06, Ti = 0.12, Mn = 0.0
3 0.4 0.0 0.0 0.0 Fe = 0.06, Ti = 0.01
4 0.591 0.0 0.0 0.0 Fe = 0.31, Ti = 0.64, Mn = 0.02
5 0.809 0.0 0.0 0.0 Fe = 0.26, Ti = 0.53, Mn = 0.02
6 0.184 0.378 0.018 0.0 Fe = 0.21, Ti = 0.44, Mn = 0.01
7 0.224 0.605 0.017 0.0 Fe = 0.22, Ti = 0.44, Mn = 0.01
8 0.667 0.333 0.25 0.0 O = 1.00
9 0.066 0.132 0.25 0.0 O = 1.00
10 0.26 0.52 0.25 0.0 O = 1.00
11 0.067 0.5335 0.25 0.0 O = 1.00
12 0.26 0.13 0.25 0.0 O = 1.00
13 0.067 0.339 0.272 0.0 O = 1.00
14 0.469 0.129 0.268 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 0.206 0.0 0.0
3 3 0.4 0.0 0.0
4 4 0.591 0.0 0.0
5 5 0.809 0.0 0.0
6 6 0.184 0.378 0.018
7 7 0.224 0.605 0.017
8 8 0.667 0.333 0.25
9 9 0.066 0.132 0.25
10 10 0.26 0.52 0.25
11 11 0.067 0.5335 0.25
12 12 0.26 0.13 0.25
13 13 0.067 0.339 0.272
14 14 0.469 0.129 0.268
15 2 0.0 0.206 0.0
16 2 0.794 0.794 0.0
17 3 0.0 0.4 0.0
18 3 0.6 0.6 0.0
19 4 0.0 0.591 0.0
20 4 0.409 0.409 0.0
21 5 0.0 0.809 0.0
22 5 0.191 0.191 0.0
23 6 0.622 0.806 0.018
24 6 0.194 0.816 0.018
25 7 0.395 0.619 0.017
26 7 0.381 0.776 0.017
27 9 0.868 0.934 0.25
28 9 0.066 0.934 0.25
29 10 0.48 0.74 0.25
30 10 0.26 0.74 0.25
31 11 0.4665 0.5335 0.25
32 11 0.4665 0.933 0.25
33 12 0.87 0.13 0.25
34 12 0.87 0.74 0.25
35 13 0.661 0.728 0.272
36 13 0.272 0.933 0.272
37 14 0.871 0.34 0.268
38 14 0.66 0.531 0.268
39 1 0.0 0.0 0.5
40 2 0.794 0.0 0.5
41 3 0.6 0.0 0.5
42 4 0.409 0.0 0.5
43 5 0.191 0.0 0.5
44 6 0.816 0.622 0.518
45 7 0.776 0.395 0.517
46 8 0.333 0.667 0.75
47 9 0.934 0.868 0.75
48 10 0.74 0.48 0.75
49 11 0.933 0.4665 0.75
50 12 0.74 0.87 0.75
51 13 0.933 0.661 0.772
52 14 0.531 0.871 0.768
53 2 0.0 0.794 0.5
54 2 0.206 0.206 0.5
55 3 0.0 0.6 0.5
56 3 0.4 0.4 0.5
57 4 0.0 0.409 0.5
58 4 0.591 0.591 0.5
59 5 0.0 0.191 0.5
60 5 0.809 0.809 0.5
61 6 0.378 0.194 0.518
62 6 0.806 0.184 0.518
63 7 0.605 0.381 0.517
64 7 0.619 0.224 0.517
65 9 0.132 0.066 0.75
66 9 0.934 0.066 0.75
67 10 0.52 0.26 0.75
68 10 0.74 0.26 0.75
69 11 0.5335 0.4665 0.75
70 11 0.5335 0.067 0.75
71 12 0.13 0.87 0.75
72 12 0.13 0.26 0.75
73 13 0.339 0.272 0.772
74 13 0.728 0.067 0.772
75 14 0.129 0.66 0.768
76 14 0.34 0.469 0.768
77 6 0.194 0.378 0.482
78 7 0.381 0.605 0.483
79 13 0.272 0.339 0.228
80 14 0.66 0.129 0.232
81 6 0.184 0.806 0.482
82 6 0.622 0.816 0.482
83 7 0.224 0.619 0.483
84 7 0.395 0.776 0.483
85 13 0.067 0.728 0.228
86 13 0.661 0.933 0.228
87 14 0.469 0.34 0.232
88 14 0.871 0.531 0.232
89 6 0.806 0.622 0.982
90 7 0.619 0.395 0.983
91 13 0.728 0.661 0.728
92 14 0.34 0.871 0.732
93 6 0.816 0.194 0.982
94 6 0.378 0.184 0.982
95 7 0.776 0.381 0.983
96 7 0.605 0.224 0.983
97 13 0.933 0.272 0.728
98 13 0.339 0.067 0.728
99 14 0.531 0.66 0.732
100 14 0.129 0.469 0.732
X-ray density (g/cm cub.) = 4.63
MU (1/cm) = 660.084 Mass attenuation coefficient (cm**2/g) = 142.635
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Ti ,Mn 2.724 6
2.0079 9
2.0079 9
2.008 9
2.0079 9
2.0079 9
2.008 9
2 Fe ,Ti ,Mn 2.724 6
1.9938 12
2.0908 9
2.0779 13
2.091 9
1.9937 12
2.0779 13
3 Fe ,Ti 2.592 6
2.028 14
2.0233 11
2.0289 13
2.0231 11
2.028 14
2.0289 13
4 Fe ,Ti ,Mn 2.724 6
1.9333 11
1.9312 14
1.9335 11
2.004 13
1.9312 14
2.004 13
5 Fe ,Ti ,Mn 2.724 6
1.9379 9
1.9883 12
1.9884 12
1.9377 9
2.1243 13
2.1243 13
6 Fe ,Ti ,Mn 2.724 6
2.068 10
1.8905 13
1.9217 12
2.2665 14
1.8876 13
2.261 14
7 Fe ,Ti ,Mn 2.724 6
1.884 10
2.233 11
2.0459 10
1.8361 8
2.2115 14
2.1788 14
8 O 3.264 12
2.8915 14
2.8848 14
2.899 14
2.9451 10
2.9451 10
2.9451 10
2.9451 10
2.9373 10
2.9373 10
2.8847 14
2.8991 14
2.8915 14
9 O 3.264 12
2.8032 12
2.9702 13
2.8463 9
2.8463 9
2.8032 12
2.8328 9
2.8328 9
2.8329 9
2.8329 9
2.8042 12
2.8042 12
2.9702 13
10 O 3.264 12
2.8763 11
2.6942 13
3.1624 10
3.1624 10
2.8764 11
2.9451 8
2.9451 8
2.9013 14
2.766 14
2.6942 13
2.766 14
2.9013 14
11 O 3.264 12
2.8763 10
2.7978 13
2.8764 10
2.801 14
2.8473 11
2.8473 11
2.8628 14
2.7256 14
2.7977 13
2.8011 14
2.7256 14
2.8628 14
12 O 3.264 12
2.8032 9
3.0127 14
2.8032 9
2.9238 13
2.8042 9
2.8042 9
2.9903 13
2.8293 13
2.9237 13
3.0126 14
2.8293 13
2.9903 13
13 O 3.264 12
2.9702 9
2.6942 10
2.7978 11
2.9238 12
2.8247 14
2.8292 12
2.9902 12
2.9539 13
2.6853 13
3.0142 13
2.6698 14
2.9718 14
14 O 3.264 12
2.8915 8
3.0127 12
2.801 11
2.8247 13
2.7662 10
2.9014 10
2.7254 11
2.8627 11
2.7506 14
3.0376 14
2.6697 13
2.9717 13
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 1 0 0 4.12 8.24 0.04 384.44 6 3.2 3.4
2 1 1 0 7.149 14.298 0.07 126.18 6 39.9 176.8
3 2 0 0 8.262 16.524 0.08 93.91 6 15.3 19.4
4 2 1 0 10.958 21.917 0.106 52.45 12 0.1 0.0
5 1 0 1 11.929 23.859 0.116 43.93 12 20.9 33.7
6 3 0 0 12.448 24.895 0.12 40.18 6 22.3 17.5
7 1 1 1 13.316 26.633 0.129 34.85 12 101.6 632.5
8 2 0 1 13.962 27.924 0.135 31.52 12 10.4 6.0
9 2 2 0 14.412 28.824 0.139 29.46 6 95.5 236.1
10 3 1 0 15.014 30.028 0.145 26.99 12 8.2 3.2
11 2 1 1 15.752 31.505 0.152 24.35 24 3.5 1.1
12 4 0 0 16.702 33.404 0.161 21.45 6 38.5 28.0
13 3 0 1 16.85 33.701 0.162 21.04 12 17.0 10.7
14 3 2 0 18.251 36.502 0.175 17.67 12 3.5 0.4
15 2 2 1 18.388 36.777 0.176 17.38 12 8.9 2.4
16 3 1 1 18.877 37.754 0.181 16.41 24 116.4 782.1
17 4 1 0 19.224 38.447 0.184 15.76 12 11.7 3.8
18 4 0 1 20.282 40.564 0.194 13.99 12 15.8 6.1
19 5 0 0 21.054 42.108 0.201 12.87 6 334.0 1263.0
20 3 2 1 21.611 43.222 0.206 12.14 24 13.1 7.4
21 3 3 0 21.922 43.843 0.209 11.76 6 55.3 31.7
22 4 2 0 22.345 44.691 0.213 11.26 12 14.2 4.0
23 4 1 1 22.462 44.923 0.214 11.13 24 18.8 13.9
24 0 0 2 22.807 45.614 0.217 10.75 2 231.6 169.1
25 1 0 2 23.218 46.436 0.22 10.33 12 0.9 0.0
26 5 1 0 23.581 47.161 0.224 9.97 12 23.3 9.5
27 1 1 2 24.024 48.048 0.228 9.56 12 32.1 17.3
28 5 0 1 24.091 48.183 0.228 9.5 12 219.4 804.2
29 2 0 2 24.419 48.838 0.231 9.21 12 21.6 7.6
30 3 3 1 24.876 49.751 0.235 8.83 12 14.9 3.4
31 4 2 1 25.261 50.522 0.239 8.53 24 62.8 118.4
32 6 0 0 25.537 51.074 0.241 8.32 6 44.0 14.1
33 2 1 2 25.578 51.155 0.241 8.29 24 5.7 1.0
34 4 3 0 25.915 51.831 0.244 8.04 12 63.2 56.6
35 3 0 2 26.329 52.659 0.248 7.76 12 22.9 7.2
36 5 1 1 26.393 52.785 0.248 7.72 24 21.8 12.9
37 5 2 0 26.66 53.32 0.251 7.54 12 18.4 4.5
38 2 2 2 27.43 54.859 0.258 7.07 12 85.9 91.8
39 3 1 2 27.79 55.579 0.261 6.86 24 14.5 5.1
40 6 1 0 28.109 56.218 0.263 6.69 12 64.3 48.7
41 6 0 1 28.207 56.414 0.264 6.63 12 12.8 1.9
42 4 3 1 28.561 57.122 0.267 6.45 24 3.4 0.3
43 4 0 2 28.852 57.704 0.27 6.3 12 25.3 7.1
44 5 2 1 29.26 58.519 0.273 6.11 24 23.9 12.3
45 4 4 0 29.854 59.707 0.278 5.84 6 11.0 0.6
46 3 2 2 29.89 59.78 0.279 5.82 24 4.1 0.3
47 5 3 0 30.195 60.39 0.281 5.69 12 26.9 7.3
48 7 0 0 30.195 60.39 0.281 5.69 6 43.6 9.5
49 4 1 2 30.57 61.14 0.284 5.54 24 10.1 2.0
50 6 1 1 30.628 61.255 0.285 5.51 24 32.2 20.1
51 6 2 0 31.206 62.411 0.29 5.29 12 75.7 53.4
52 5 0 2 31.904 63.809 0.295 5.04 12 491.4 2140.5
53 4 4 1 32.289 64.578 0.299 4.91 12 140.2 169.8
54 3 3 2 32.56 65.12 0.301 4.82 12 66.9 37.9
55 5 3 1 32.615 65.231 0.301 4.8 24 7.5 0.9
56 7 0 1 32.615 65.231 0.301 4.8 12 9.1 0.7
57 7 1 0 32.851 65.701 0.303 4.73 12 25.5 5.4
58 4 2 2 32.885 65.77 0.304 4.72 24 14.4 3.4
59 6 2 1 33.585 67.171 0.309 4.51 24 15.4 3.8
60 5 1 2 33.851 67.702 0.311 4.44 24 19.2 5.8
61 5 4 0 34.136 68.272 0.314 4.36 12 19.9 3.0
62 6 3 0 34.77 69.54 0.319 4.2 12 29.6 6.5
63 8 0 0 35.085 70.17 0.321 4.12 6 70.1 17.8
64 7 1 1 35.172 70.344 0.322 4.1 24 18.1 4.8
65 6 0 2 35.432 70.865 0.324 4.04 12 41.6 12.3
66 4 3 2 35.745 71.49 0.327 3.97 24 56.5 44.6
67 1 0 3 35.864 71.729 0.327 3.95 12 39.4 10.8
68 7 2 0 36.023 72.046 0.329 3.91 12 141.2 137.3
69 5 2 2 36.367 72.733 0.331 3.84 24 17.0 3.9
70 5 4 1 36.419 72.838 0.332 3.83 24 8.8 1.0
71 1 1 3 36.485 72.971 0.332 3.82 12 41.9 11.8
72 2 0 3 36.794 73.588 0.335 3.76 12 7.5 0.4
73 6 3 1 37.036 74.073 0.337 3.71 24 81.8 87.4
74 8 0 1 37.343 74.687 0.339 3.66 12 5.8 0.2
75 6 1 2 37.598 75.195 0.341 3.61 24 49.7 31.3
76 2 1 3 37.715 75.43 0.342 3.59 24 15.0 2.8
77 8 1 0 37.871 75.741 0.343 3.57 12 28.4 5.1
78 7 2 1 38.26 76.519 0.346 3.5 24 16.6 3.4
79 3 0 3 38.324 76.649 0.347 3.49 12 2.0 0.0
80 5 5 0 38.479 76.959 0.348 3.47 6 467.1 665.6
81 6 4 0 38.783 77.565 0.35 3.42 12 10.8 0.7
82 4 4 2 39.117 78.235 0.353 3.37 12 21.9 2.8
83 2 2 3 39.233 78.466 0.354 3.36 12 4.1 0.1
84 5 3 2 39.419 78.838 0.355 3.33 24 42.5 21.2
85 7 0 2 39.419 78.838 0.355 3.33 12 2.4 0.0
86 3 1 3 39.535 79.07 0.356 3.32 24 95.4 106.1
87 7 3 0 39.688 79.377 0.357 3.29 12 4.6 0.1
88 8 1 1 40.072 80.144 0.36 3.25 24 106.3 129.1
89 9 0 0 40.289 80.578 0.361 3.22 6 29.9 2.5
90 6 2 2 40.321 80.642 0.362 3.22 24 51.2 29.7
91 4 0 3 40.436 80.872 0.363 3.2 12 35.1 6.9
92 5 5 1 40.671 81.343 0.364 3.17 12 13.1 1.0
93 6 4 1 40.97 81.941 0.367 3.14 24 19.7 4.3
94 8 2 0 41.186 82.373 0.368 3.12 12 20.4 2.3
95 3 2 3 41.333 82.665 0.369 3.1 24 12.8 1.8
96 7 1 2 41.814 83.628 0.373 3.06 24 24.3 6.4
97 7 3 1 41.865 83.729 0.373 3.05 24 28.7 8.9
98 4 1 3 41.928 83.856 0.374 3.04 24 32.1 11.0
99 9 0 1 42.459 84.918 0.377 3.0 12 12.6 0.8
100 5 4 2 43.002 86.004 0.381 2.95 24 20.5 4.4
101 5 0 3 43.116 86.232 0.382 2.95 12 131.6 89.7
102 6 5 0 43.267 86.534 0.383 2.93 12 55.5 15.9
103 9 1 0 43.267 86.534 0.383 2.93 12 0.9 0.0
104 8 2 1 43.349 86.698 0.384 2.93 24 11.0 1.2
105 6 3 2 43.595 87.19 0.385 2.91 24 28.1 8.1
106 3 3 3 43.708 87.417 0.386 2.9 12 5.8 0.2
107 7 4 0 43.859 87.719 0.387 2.89 12 14.4 1.1
108 8 0 2 43.891 87.782 0.388 2.89 12 29.4 4.4
109 4 2 3 44.004 88.009 0.388 2.88 24 62.1 39.2
110 7 2 2 44.778 89.557 0.394 2.84 24 110.6 122.3
111 5 1 3 44.892 89.784 0.395 2.83 24 33.0 10.8
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 1 1 0 7.149 14.298 7.1875 176.8 8.3 8.7 5.6
2 1 0 1 11.929 23.859 4.32723 33.7 1.6 1.6 5.6
3 1 1 1 13.316 26.633 3.8834 632.5 29.5 30.8 5.6
4 2 2 0 14.412 28.824 3.59375 236.1 11.0 11.5 5.6
5 4 0 0 16.702 33.404 3.11228 28.0 1.3 1.4 5.7
6 3 1 1 18.877 37.754 2.76465 782.1 36.5 37.7 5.7
7 5 0 0 21.054 42.108 2.48982 1263.0 59.0 60.7 5.7
8 3 3 0 21.922 43.843 2.39583 31.7 1.5 1.5 5.7
9 0 0 2 22.807 45.614 2.3075 169.1 7.9 8.1 5.7
10 5 0 1 24.091 48.183 2.19126 804.2 37.6 38.4 5.7
11 4 2 1 25.261 50.522 2.09602 118.4 5.5 5.6 5.8
12 4 3 0 25.915 51.831 2.04662 56.6 2.6 2.7 5.8
13 2 2 2 27.43 54.859 1.9417 91.8 4.3 4.3 5.8
14 6 1 0 28.109 56.218 1.89847 48.7 2.3 2.3 5.8
15 6 2 0 31.206 62.411 1.72638 53.4 2.5 2.5 5.8
16 5 0 2 31.904 63.809 1.69244 2140.5 100.0 100.0 5.9
17 4 4 1 32.289 64.578 1.67443 169.8 7.9 7.9 5.9
18 3 3 2 32.56 65.12 1.662 37.9 1.8 1.8 5.9
19 4 3 2 35.745 71.49 1.53114 44.6 2.1 2.1 5.9
20 7 2 0 36.023 72.046 1.5209 137.3 6.4 6.3 5.9
21 6 3 1 37.036 74.073 1.48502 87.4 4.1 4.0 6.0
22 6 1 2 37.598 75.195 1.46606 31.3 1.5 1.4 6.0
23 5 5 0 38.479 76.959 1.4375 665.6 31.1 30.4 6.0
24 3 1 3 39.535 79.07 1.40518 106.1 5.0 4.8 6.0
25 8 1 1 40.072 80.144 1.38945 129.1 6.0 5.8 6.0
26 6 2 2 40.321 80.642 1.38232 29.7 1.4 1.3 6.1
27 5 0 3 43.116 86.232 1.30869 89.7 4.2 4.0 6.1
28 4 2 3 44.004 88.009 1.28752 39.2 1.8 1.7 6.2
29 7 2 2 44.778 89.557 1.26988 122.3 5.7 5.4 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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