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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MAUROGEMMIITE
2, syn
Ti(9)Fe(3)[Ti(0.7)Fe(0.3)]O(3)
Hexagonal P 6(3)/mmc Z = 2
R =0.097
16 .2 .26
Ref.Str.:
Rogl P., Rupp B., Wiesinger G., Schefer J., Fischer, P. (1985)
* J. Less-Common Metals, 113, 103 - 111
doi:10.1016/0022-5088(85)90152-3
L: $Ti10 Al0.07 Si0.51 Fe3.23 Ni0.11 O2.91$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.8329 alpha = 90.0
b = 7.8329 beta = 90.0
c = 7.8729 gamma = 120.0
Unit cell volume (cub. angs.) = 418.32
Molar volume ( cub.cm/mol.) = 125.99
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.5 0.0 Ti = 0.7 , Fe = 0.3
2 0.2046 0.4093 0.0638 0.0 Ti = 1.00
3 0.5479 0.0957 0.25 0.0 Ti = 1.00
4 0.8869 0.7737 0.75 0.0 Fe = 1.00
5 0.5 0.0 0.0 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 0.5
2 2 0.2046 0.4093 0.0638
3 3 0.5479 0.0957 0.25
4 4 0.8869 0.7737 0.75
5 5 0.5 0.0 0.0
6 2 0.5907 0.7953 0.0638
7 2 0.2047 0.7954 0.0638
8 3 0.9043 0.4522 0.25
9 3 0.5478 0.4521 0.25
10 4 0.2263 0.1132 0.75
11 4 0.8868 0.1131 0.75
12 5 0.0 0.5 0.0
13 5 0.5 0.5 0.0
14 1 0.0 0.0 0.0
15 2 0.7954 0.5907 0.5638
16 3 0.4521 0.9043 0.75
17 4 0.1131 0.2263 0.25
18 5 0.5 0.0 0.5
19 2 0.4093 0.2047 0.5638
20 2 0.7953 0.2046 0.5638
21 3 0.0957 0.5478 0.75
22 3 0.4522 0.5479 0.75
23 4 0.7737 0.8868 0.25
24 4 0.1132 0.8869 0.25
25 5 0.0 0.5 0.5
26 5 0.5 0.5 0.5
27 2 0.2046 0.4093 0.4362
28 2 0.5907 0.7953 0.4362
29 2 0.2047 0.7954 0.4362
30 2 0.7954 0.5907 0.9362
31 2 0.4093 0.2047 0.9362
32 2 0.7953 0.2046 0.9362
X-ray density (g/cm cub.) = 5.53
MU (1/cm) = 1219.578 Mass attenuation coefficient (cm**2/g) = 220.49
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti ,Fe 2.592 6
2.4961 4
2.4961 4
2.496 4
2.4961 4
2.4961 4
2.496 4
2 Ti 2.568 3
2.1128 5
2.1136 5
1.9209 4
3 Ti 2.568 2
2.0725 5
2.0725 5
4 Fe 3.144 2
2.6588 4
2.6588 4
5 O 3.264 0
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 7.577 15.154 0.074 112.08 6 43.0 710.5
2 1 0 1 10.024 20.047 0.097 63.1 12 11.9 61.0
3 0 0 2 13.134 26.268 0.127 35.88 2 12.3 6.2
4 1 1 0 13.202 26.404 0.128 35.49 6 23.6 67.6
5 1 0 2 15.231 30.462 0.147 26.17 12 23.3 97.6
6 2 0 0 15.291 30.581 0.147 25.95 6 29.6 78.1
7 2 0 1 16.687 33.375 0.161 21.49 12 132.7 2595.6
8 1 1 2 18.794 37.588 0.18 16.57 12 11.0 13.8
9 2 0 2 20.372 40.743 0.195 13.86 12 26.4 66.4
10 2 1 0 20.418 40.836 0.195 13.79 12 66.1 413.5
11 1 0 3 21.436 42.871 0.204 12.36 12 106.2 957.1
12 2 1 1 21.524 43.049 0.205 12.25 24 103.2 1790.7
13 3 0 0 23.302 46.604 0.221 10.24 6 165.1 956.8
14 3 0 1 24.303 48.607 0.23 9.31 12 32.8 68.5
15 2 1 2 24.604 49.207 0.233 9.05 24 155.2 2991.7
16 2 0 3 25.528 51.056 0.241 8.32 12 41.2 97.1
17 0 0 4 27.03 54.059 0.254 7.31 2 250.1 522.5
18 3 0 2 27.142 54.283 0.255 7.24 12 63.6 201.0
19 2 2 0 27.179 54.358 0.255 7.22 6 153.5 583.4
20 1 0 4 28.242 56.484 0.265 6.62 12 50.7 116.6
21 3 1 0 28.387 56.774 0.266 6.54 12 4.2 0.8
22 2 1 3 29.191 58.382 0.273 6.14 24 98.0 809.4
23 3 1 1 29.262 58.525 0.273 6.11 24 72.5 440.4
24 1 1 4 30.571 61.143 0.284 5.54 12 12.9 6.3
25 2 2 2 30.675 61.35 0.285 5.49 12 84.1 266.4
26 3 0 3 31.477 62.954 0.292 5.19 12 135.3 651.7
27 2 0 4 31.697 63.394 0.294 5.11 12 87.5 268.3
28 3 1 2 31.798 63.597 0.295 5.08 24 24.5 41.8
29 4 0 0 31.832 63.664 0.295 5.06 6 26.4 12.1
30 4 0 1 32.652 65.303 0.302 4.79 12 48.0 75.9
31 2 1 4 34.954 69.907 0.32 4.16 24 35.8 73.0
32 4 0 2 35.05 70.101 0.321 4.13 12 92.3 241.3
33 3 2 0 35.083 70.165 0.321 4.13 12 15.8 7.0
34 1 0 5 35.673 71.347 0.326 3.99 12 43.8 52.5
35 3 1 3 35.801 71.603 0.327 3.96 24 47.5 122.4
36 3 2 1 35.865 71.73 0.328 3.95 24 3.8 0.8
37 3 0 4 37.049 74.098 0.337 3.71 12 61.4 95.9
38 4 1 0 37.175 74.35 0.338 3.69 12 18.1 8.2
39 4 1 1 37.94 75.88 0.344 3.55 24 31.6 48.7
40 3 2 2 38.173 76.347 0.345 3.52 24 52.0 130.6
41 2 0 5 38.777 77.554 0.35 3.42 12 142.2 474.8
42 4 0 3 38.901 77.802 0.351 3.4 12 110.5 284.9
43 2 2 4 40.116 80.231 0.36 3.24 12 60.4 81.0
44 4 1 2 40.208 80.416 0.361 3.23 24 14.4 9.1
45 3 1 4 41.124 82.247 0.368 3.12 24 33.9 49.2
46 5 0 0 41.246 82.492 0.369 3.11 6 93.9 94.1
47 2 1 5 41.808 83.616 0.373 3.06 24 72.8 222.2
48 3 2 3 41.93 83.859 0.374 3.04 24 125.3 655.7
49 5 0 1 41.991 83.981 0.374 3.04 12 93.3 181.3
50 0 0 6 42.975 85.949 0.381 2.96 2 210.2 149.3
51 3 3 0 43.248 86.496 0.383 2.94 6 260.2 681.5
52 3 0 5 43.806 87.613 0.387 2.9 12 76.0 114.7
53 4 1 3 43.928 87.855 0.388 2.89 24 39.8 62.7
54 1 0 6 43.972 87.945 0.388 2.89 12 4.0 0.3
55 4 0 4 44.124 88.248 0.389 2.88 12 11.2 2.5
56 5 0 2 44.215 88.43 0.39 2.87 12 165.7 540.3
57 4 2 0 44.245 88.49 0.39 2.87 12 45.2 40.3
58 4 2 1 44.985 89.969 0.395 2.83 24 6.8 1.8
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 0 0 7.577 15.154 6.78349 710.5 23.7 24.5 5.6
2 1 0 1 10.024 20.047 5.13901 61.0 2.0 2.1 5.6
3 1 1 0 13.202 26.404 3.91645 67.6 2.3 2.3 5.6
4 1 0 2 15.231 30.462 3.40471 97.6 3.3 3.3 5.6
5 2 0 0 15.291 30.581 3.39175 78.1 2.6 2.7 5.6
6 2 0 1 16.687 33.375 3.11497 2595.6 86.8 88.2 5.7
7 2 0 2 20.372 40.743 2.5695 66.4 2.2 2.2 5.7
8 2 1 0 20.418 40.836 2.56392 413.5 13.8 13.9 5.7
9 1 0 3 21.436 42.871 2.44753 957.1 32.0 32.2 5.7
10 2 1 1 21.524 43.049 2.4379 1790.7 59.9 60.3 5.7
11 3 0 0 23.302 46.604 2.26116 956.8 32.0 32.1 5.7
12 3 0 1 24.303 48.607 2.1733 68.5 2.3 2.3 5.7
13 2 1 2 24.604 49.207 2.1484 2991.7 100.0 100.0 5.7
14 2 0 3 25.528 51.056 2.07556 97.1 3.2 3.2 5.8
15 0 0 4 27.03 54.059 1.96823 522.5 17.5 17.4 5.8
16 3 0 2 27.142 54.283 1.96071 201.0 6.7 6.7 5.8
17 2 2 0 27.179 54.358 1.95823 583.4 19.5 19.4 5.8
18 1 0 4 28.242 56.484 1.89027 116.6 3.9 3.9 5.8
19 2 1 3 29.191 58.382 1.83394 809.4 27.1 26.7 5.8
20 3 1 1 29.262 58.525 1.82988 440.4 14.7 14.5 5.8
21 2 2 2 30.675 61.35 1.75327 266.4 8.9 8.8 5.8
22 3 0 3 31.477 62.954 1.713 651.7 21.8 21.4 5.9
23 2 0 4 31.697 63.394 1.70236 268.3 9.0 8.8 5.9
24 3 1 2 31.798 63.597 1.69749 41.8 1.4 1.4 5.9
25 4 0 1 32.652 65.303 1.65785 75.9 2.5 2.5 5.9
26 2 1 4 34.954 69.907 1.56124 73.0 2.4 2.4 5.9
27 4 0 2 35.05 70.101 1.55749 241.3 8.1 7.8 5.9
28 1 0 5 35.673 71.347 1.5338 52.5 1.8 1.7 5.9
29 3 1 3 35.801 71.603 1.52906 122.4 4.1 4.0 5.9
30 3 0 4 37.049 74.098 1.48458 95.9 3.2 3.1 6.0
31 4 1 1 37.94 75.88 1.45479 48.7 1.6 1.6 6.0
32 3 2 2 38.173 76.347 1.44725 130.6 4.4 4.2 6.0
33 2 0 5 38.777 77.554 1.42818 474.8 15.9 15.2 6.0
34 4 0 3 38.901 77.802 1.42435 284.9 9.5 9.1 6.0
35 2 2 4 40.116 80.231 1.3882 81.0 2.7 2.6 6.0
36 3 1 4 41.124 82.247 1.36001 49.2 1.6 1.6 6.1
37 5 0 0 41.246 82.492 1.3567 94.1 3.1 3.0 6.1
38 2 1 5 41.808 83.616 1.34175 222.2 7.4 7.0 6.1
39 3 2 3 41.93 83.859 1.33857 655.7 21.9 20.6 6.1
40 5 0 1 41.991 83.981 1.33699 181.3 6.1 5.7 6.1
41 0 0 6 42.975 85.949 1.31215 149.3 5.0 4.7 6.1
42 3 3 0 43.248 86.496 1.30548 681.5 22.8 21.3 6.1
43 3 0 5 43.806 87.613 1.29215 114.7 3.8 3.6 6.2
44 4 1 3 43.928 87.855 1.28931 62.7 2.1 2.0 6.2
45 5 0 2 44.215 88.43 1.28266 580.6 19.4 18.1 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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