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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FREUDENBERGITE
2, t-freudenbergite, analogue, DN
Na(0.35)Fe(0.69)Ti(3.35)O(8)
Monoclinic C 2/m Z = 2
R =0.061 NR =1094
28 .12 .1993
Ref.Str.:
Belokoneva Ye.L., Smirnizkay Yu.Ya.(1993)
* Kristallogr., 38, 6, 83-87
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.296 alpha = 90.0
b = 3.821 beta = 107.28
c = 6.505 gamma = 90.0
Unit cell volume (cub. angs.) = 291.83
Molar volume ( cub.cm/mol.) = 87.89
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2989 0.0 0.7101 0.0 Ti = 0.77, Fe = 0.2
2 0.3977 0.0 0.3001 0.0 Ti = 0.9 , Fe = 0.2
3 0.0 0.0 0.0 0.0 Na = 0.17, Fe = 0.05
4 0.3737 0.0 0.9956 0.0 O = 1.00
5 0.2349 0.0 0.3451 0.0 O = 1.00
6 0.4416 0.0 0.6339 0.0 O = 1.00
7 0.1355 0.0 0.7099 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2989 0.0 0.7101
2 2 0.3977 0.0 0.3001
3 3 0.0 0.0 0.0
4 4 0.3737 0.0 0.9956
5 5 0.2349 0.0 0.3451
6 6 0.4416 0.0 0.6339
7 7 0.1355 0.0 0.7099
8 1 0.7011 0.0 0.2899
9 2 0.6023 0.0 0.6999
10 4 0.6263 0.0 0.0044
11 5 0.7651 0.0 0.6549
12 6 0.5584 0.0 0.3661
13 7 0.8645 0.0 0.2901
14 1 0.7989 0.5 0.7101
15 2 0.8977 0.5 0.3001
16 3 0.5 0.5 0.0
17 4 0.8737 0.5 0.9956
18 5 0.7349 0.5 0.3451
19 6 0.9416 0.5 0.6339
20 7 0.6355 0.5 0.7099
21 1 0.2011 0.5 0.2899
22 2 0.1023 0.5 0.6999
23 4 0.1263 0.5 0.0044
24 5 0.2651 0.5 0.6549
25 6 0.0584 0.5 0.3661
26 7 0.3645 0.5 0.2901
X-ray density (g/cm cub.) = 3.86
MU (1/cm) = 617.084 Mass attenuation coefficient (cm**2/g) = 159.838
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti ,Fe 2.592 6
1.8112 4
2.2686 5
1.9599 6
2.0088 7
1.9655 5
1.9655 5
2 Ti ,Fe 2.592 6
1.914 4
2.1074 5
2.076 6
1.8934 6
1.9507 7
1.9507 7
3 Na ,Fe 2.808 4
2.4569 4
2.4569 4
2.4569 4
2.4569 4
4 O 3.264 9
3.2228 5
2.7203 6
2.9663 7
3.0894 4
2.7775 6
2.9303 5
2.9303 5
2.7316 7
2.7316 7
5 O 3.264 11
3.2228 4
2.6744 6
2.9746 7
2.9303 4
2.9303 4
2.7211 5
2.7211 5
2.9249 6
2.9249 6
2.58 7
2.58 7
6 O 3.264 10
2.7203 4
2.6744 5
2.7775 4
2.5659 6
2.9797 7
2.9797 7
2.9249 5
2.9249 5
2.8794 7
2.8794 7
7 O 3.264 10
2.9663 4
2.9746 5
2.9797 6
2.9797 6
2.7316 4
2.7316 4
2.58 5
2.58 5
2.8794 6
2.8794 6
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 1 8.28 16.559 0.08 93.5 2 57.2 718.2
2 2 0 0 8.764 17.528 0.085 83.22 2 46.1 415.2
3 2 0 -1 10.127 20.254 0.098 61.78 2 29.1 123.2
4 2 0 1 13.811 27.622 0.133 32.26 2 57.4 249.7
5 1 1 0 14.251 28.503 0.138 30.17 4 106.7 1612.7
6 1 1 -1 15.875 31.75 0.153 23.94 4 2.1 0.5
7 2 0 -2 16.44 32.88 0.158 22.2 2 64.9 219.7
8 0 0 2 16.739 33.477 0.161 21.35 2 129.6 841.8
9 4 0 -1 17.209 34.417 0.165 20.1 2 100.7 478.9
10 1 1 1 17.242 34.484 0.166 20.02 4 46.8 206.2
11 4 0 0 17.742 35.484 0.17 18.8 2 60.2 160.2
12 3 1 0 19.096 38.193 0.183 15.99 4 65.6 322.8
13 3 1 -1 19.206 38.412 0.184 15.79 4 75.9 427.7
14 4 0 -2 20.589 41.178 0.197 13.53 2 60.5 116.2
15 1 1 -2 21.178 42.356 0.202 12.7 4 41.1 100.9
16 2 0 2 21.324 42.648 0.203 12.51 2 26.5 20.7
17 4 0 1 21.945 43.89 0.209 11.73 2 69.8 134.1
18 3 1 1 22.571 45.142 0.215 11.01 4 43.7 98.6
19 3 1 -2 22.857 45.713 0.217 10.7 4 40.5 82.5
20 1 1 2 23.31 46.62 0.221 10.23 4 43.2 89.6
21 2 0 -3 24.407 48.813 0.231 9.22 2 15.0 4.9
22 0 0 3 25.595 51.19 0.241 8.27 2 169.8 560.2
23 5 1 -1 25.699 51.397 0.242 8.2 4 16.6 10.6
24 6 0 -1 25.883 51.767 0.244 8.07 2 168.5 537.6
25 5 1 0 26.557 53.115 0.25 7.61 4 30.2 32.7
26 4 0 -3 26.657 53.314 0.251 7.54 2 27.5 13.3
27 6 0 0 27.2 54.4 0.256 7.2 2 48.8 40.2
28 6 0 -2 27.532 55.065 0.258 7.01 2 54.0 47.9
29 5 1 -2 27.81 55.621 0.261 6.85 4 17.4 9.8
30 0 2 0 27.916 55.833 0.262 6.79 2 202.3 652.6
31 1 1 -3 28.5 57.0 0.267 6.48 4 40.1 48.8
32 4 0 2 28.518 57.036 0.267 6.47 2 10.4 1.6
33 3 1 2 28.596 57.192 0.268 6.43 4 9.1 2.5
34 3 1 -3 28.998 57.996 0.271 6.23 4 22.7 15.1
35 0 2 1 29.329 58.658 0.274 6.07 4 38.3 41.8
36 2 2 0 29.495 58.99 0.275 6.0 4 31.0 27.1
37 2 0 3 29.931 59.861 0.279 5.8 2 54.4 40.4
38 2 2 -1 30.007 60.015 0.28 5.77 4 19.9 10.7
39 5 1 1 30.212 60.425 0.281 5.68 4 4.8 0.6
40 1 1 3 31.099 62.197 0.289 5.33 4 88.3 195.0
41 6 0 1 31.227 62.455 0.29 5.28 2 93.7 108.9
42 2 2 1 31.704 63.408 0.294 5.11 4 41.3 41.0
43 6 0 -3 31.837 63.673 0.295 5.06 2 104.8 130.6
44 5 1 -3 32.505 65.009 0.3 4.84 4 21.5 10.5
45 2 2 -2 33.166 66.333 0.306 4.63 4 48.9 52.0
46 0 2 2 33.345 66.689 0.307 4.58 4 97.0 202.4
47 2 0 -4 33.39 66.78 0.308 4.57 2 51.9 28.9
48 4 2 -1 33.63 67.26 0.31 4.5 4 74.5 117.3
49 4 2 0 33.96 67.921 0.312 4.41 4 43.1 38.5
50 7 1 -1 34.099 68.198 0.313 4.37 4 124.1 316.4
51 4 0 -4 34.473 68.946 0.316 4.27 2 106.4 113.7
52 7 1 -2 35.116 70.231 0.322 4.12 4 1.3 0.0
53 0 0 4 35.171 70.341 0.322 4.1 2 46.8 21.2
54 7 1 0 35.619 71.238 0.326 4.0 4 65.5 80.5
55 8 0 -1 35.671 71.342 0.326 3.99 2 26.7 6.7
56 4 2 -2 35.841 71.683 0.327 3.95 4 50.4 47.2
57 5 1 2 36.152 72.304 0.33 3.89 4 15.6 4.4
58 8 0 -2 36.278 72.556 0.331 3.86 2 15.2 2.1
59 2 2 2 36.357 72.714 0.331 3.85 4 19.0 6.5
60 3 1 3 36.41 72.821 0.332 3.83 4 99.8 179.4
61 4 0 3 36.733 73.465 0.334 3.77 2 90.5 72.5
62 4 2 1 36.802 73.604 0.335 3.76 4 59.8 63.2
63 3 1 -4 36.907 73.813 0.336 3.74 4 100.8 178.3
64 1 1 -4 37.247 74.493 0.338 3.67 4 20.8 7.5
65 6 0 2 37.47 74.941 0.34 3.63 2 98.3 82.5
66 8 0 0 37.55 75.101 0.341 3.62 2 11.5 1.1
67 6 0 -4 38.311 76.621 0.347 3.49 2 110.2 99.7
68 7 1 -3 38.584 77.168 0.349 3.45 4 83.1 112.0
69 2 2 -3 38.642 77.283 0.349 3.44 4 10.1 1.7
70 5 1 -4 39.31 78.619 0.354 3.35 4 4.0 0.2
71 8 0 -3 39.328 78.657 0.354 3.34 2 14.8 1.7
72 7 1 1 39.555 79.11 0.356 3.31 4 60.0 56.0
73 0 2 3 39.572 79.144 0.356 3.31 4 128.4 256.4
74 2 0 4 39.649 79.297 0.357 3.3 2 18.2 2.6
75 6 2 -1 39.801 79.603 0.358 3.28 4 129.2 257.1
76 1 1 4 40.307 80.615 0.362 3.22 4 1.6 0.0
77 4 2 -3 40.424 80.848 0.362 3.2 4 22.8 7.8
78 6 2 0 40.868 81.736 0.366 3.15 4 37.4 20.7
79 6 2 -2 41.142 82.284 0.368 3.12 4 40.4 23.9
80 8 0 1 41.803 83.606 0.373 3.06 2 13.8 1.4
81 4 2 2 41.966 83.931 0.374 3.04 4 8.9 1.1
82 2 2 3 43.174 86.347 0.382 2.94 4 41.7 24.0
83 2 0 -5 43.651 87.302 0.386 2.91 2 28.7 5.6
84 4 0 -5 43.907 87.815 0.388 2.89 2 11.3 0.9
85 5 1 3 44.099 88.199 0.389 2.88 4 35.0 16.6
86 9 1 -1 44.254 88.508 0.39 2.87 4 13.1 2.3
87 6 2 1 44.311 88.621 0.39 2.87 4 75.4 76.5
88 7 1 -4 44.34 88.681 0.391 2.86 4 52.8 37.5
89 9 1 -2 44.458 88.916 0.392 2.86 4 29.2 11.4
90 8 0 -4 44.695 89.39 0.393 2.84 2 23.6 3.7
91 6 2 -3 44.854 89.708 0.394 2.84 4 84.7 95.6
92 1 3 0 44.942 89.884 0.395 2.83 4 61.6 50.5
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 1 8.28 16.559 6.21139 718.2 44.5 44.9 5.6
2 2 0 0 8.764 17.528 5.87051 415.2 25.7 26.0 5.6
3 2 0 -1 10.127 20.254 5.08699 123.2 7.6 7.7 5.6
4 2 0 1 13.811 27.622 3.74691 249.7 15.5 15.5 5.6
5 1 1 0 14.251 28.503 3.63343 1612.7 100.0 100.0 5.6
6 2 0 -2 16.44 32.88 3.16056 219.7 13.6 13.6 5.6
7 0 0 2 16.739 33.477 3.1057 841.8 52.2 52.0 5.7
8 4 0 -1 17.209 34.417 3.02335 478.9 29.7 29.5 5.7
9 1 1 1 17.242 34.484 3.01769 206.2 12.8 12.7 5.7
10 4 0 0 17.742 35.484 2.93525 160.2 9.9 9.9 5.7
11 3 1 0 19.096 38.193 2.73403 322.8 20.0 19.8 5.7
12 3 1 -1 19.206 38.412 2.71902 427.7 26.5 26.3 5.7
13 4 0 -2 20.589 41.178 2.5435 116.2 7.2 7.1 5.7
14 1 1 -2 21.178 42.356 2.47589 100.9 6.3 6.2 5.7
15 2 0 2 21.324 42.648 2.45976 20.7 1.3 1.3 5.7
16 4 0 1 21.945 43.89 2.39339 134.1 8.3 8.2 5.7
17 3 1 1 22.571 45.142 2.33039 98.6 6.1 6.0 5.7
18 3 1 -2 22.857 45.713 2.30278 82.5 5.1 5.0 5.7
19 1 1 2 23.31 46.62 2.26041 89.6 5.6 5.5 5.7
20 0 0 3 25.595 51.19 2.07046 560.2 34.7 34.0 5.8
21 6 0 -1 25.883 51.767 2.04897 537.6 33.3 32.6 5.8
22 5 1 0 26.557 53.115 2.00061 32.7 2.0 2.0 5.8
23 6 0 0 27.2 54.4 1.95684 40.2 2.5 2.4 5.8
24 6 0 -2 27.532 55.065 1.93502 47.9 3.0 2.9 5.8
25 0 2 0 27.916 55.833 1.9105 652.6 40.5 39.3 5.8
26 1 1 -3 28.5 57.0 1.87455 50.5 3.1 3.0 5.8
27 0 2 1 29.329 58.658 1.82607 41.8 2.6 2.5 5.8
28 2 2 0 29.495 58.99 1.81672 27.1 1.7 1.6 5.8
29 2 0 3 29.931 59.861 1.79268 40.4 2.5 2.4 5.8
30 1 1 3 31.099 62.197 1.73173 195.0 12.1 11.6 5.8
31 6 0 1 31.227 62.455 1.7253 108.9 6.8 6.5 5.8
32 2 2 1 31.704 63.408 1.70202 41.0 2.5 2.4 5.9
33 6 0 -3 31.837 63.673 1.69566 130.6 8.1 7.8 5.9
34 2 2 -2 33.166 66.333 1.635 52.0 3.2 3.1 5.9
35 0 2 2 33.345 66.689 1.62726 202.4 12.6 12.0 5.9
36 2 0 -4 33.39 66.78 1.62531 28.9 1.8 1.7 5.9
37 4 2 -1 33.63 67.26 1.61506 117.3 7.3 6.9 5.9
38 4 2 0 33.96 67.921 1.6012 38.5 2.4 2.3 5.9
39 7 1 -1 34.099 68.198 1.59547 316.4 19.6 18.7 5.9
40 4 0 -4 34.473 68.946 1.58028 113.7 7.0 6.7 5.9
41 0 0 4 35.171 70.341 1.55285 21.2 1.3 1.2 5.9
42 7 1 0 35.619 71.238 1.53583 80.5 5.0 4.7 5.9
43 4 2 -2 35.841 71.683 1.52757 47.2 2.9 2.8 5.9
44 3 1 3 36.41 72.821 1.50693 179.4 11.1 10.5 6.0
45 4 0 3 36.733 73.465 1.49555 72.5 4.5 4.2 6.0
46 4 2 1 36.802 73.604 1.49313 63.2 3.9 3.7 6.0
47 3 1 -4 36.907 73.813 1.4895 178.3 11.1 10.4 6.0
48 6 0 2 37.47 74.941 1.4703 82.5 5.1 4.8 6.0
49 6 0 -4 38.311 76.621 1.44285 99.7 6.2 5.8 6.0
50 7 1 -3 38.584 77.168 1.43421 112.0 6.9 6.5 6.0
51 0 2 3 39.572 79.144 1.40408 312.3 19.4 18.1 6.0
52 6 2 -1 39.801 79.603 1.39732 257.1 15.9 14.9 6.0
53 6 2 0 40.868 81.736 1.36702 20.7 1.3 1.2 6.1
54 6 2 -2 41.142 82.284 1.35951 23.9 1.5 1.4 6.1
55 2 2 3 43.174 86.347 1.30729 24.0 1.5 1.4 6.1
56 5 1 3 44.099 88.199 1.28532 16.6 1.0 0.9 6.2
57 6 2 1 44.311 88.621 1.28045 114.0 7.1 6.4 6.2
58 6 2 -3 44.854 89.708 1.2682 95.6 5.9 5.4 6.2
59 1 3 0 44.942 89.884 1.26624 50.5 3.1 2.8 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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