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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ECANDREWSITE
2, t-ilmenite, syn, s-ilmenite
(Zn,Mn)TiO(3)
Hexagonal R 3(-) Z = 6
R3(-)
6 .5 .11
Ref.Str.:
Mitchell R.H., Liferovich R.P. (2004)
* Canad. Mineral., 42, 1871-1880
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.0885 alpha = 90.0
b = 5.0885 beta = 90.0
c = 13.9937 gamma = 120.0
Unit cell volume (cub. angs.) = 313.79
Molar volume ( cub.cm/mol.) = 31.5
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.3613 0.4 Zn = 0.8 , Mn = 0.2
2 0.0 0.0 0.1469 0.6 Ti = 1.00
3 0.3195 0.0274 0.243 0.5 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.3613
2 2 0.0 0.0 0.1469
3 3 0.3195 0.0274 0.243
4 3 0.9726 0.2921 0.243
5 3 0.7079 0.6805 0.243
6 1 0.6667 0.3333 0.6947
7 1 0.3333 0.6667 0.028
8 2 0.6667 0.3333 0.4802
9 2 0.3333 0.6667 0.8135
10 3 0.6393 0.6255 0.5763
11 3 0.0412 0.3471 0.9097
12 3 0.3746 0.0138 0.5763
13 3 0.6528 0.6941 0.9097
14 3 0.9862 0.3607 0.5763
15 3 0.3059 0.9588 0.9097
16 1 0.0 0.0 0.6387
17 2 0.0 0.0 0.8531
18 3 0.6805 0.9726 0.757
19 3 0.0274 0.7079 0.757
20 3 0.2921 0.3195 0.757
21 1 0.3333 0.6667 0.3053
22 1 0.6667 0.3333 0.972
23 2 0.3333 0.6667 0.5198
24 2 0.6667 0.3333 0.1865
25 3 0.3607 0.3745 0.4237
26 3 0.9588 0.6529 0.0903
27 3 0.6255 0.9862 0.4237
28 3 0.3472 0.3059 0.0903
29 3 0.0138 0.6393 0.4237
30 3 0.6941 0.0412 0.0903
X-ray density (g/cm cub.) = 5.05
MU (1/cm) = 495.397 Mass attenuation coefficient (cm**2/g) = 98.044
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn ,Mn 2.724 6
2.2757 3
2.2756 3
2.2756 3
2.065 3
2.065 3
2.065 3
2 Ti 2.568 6
2.0605 3
2.0605 3
2.0605 3
1.8492 3
1.8493 3
1.8492 3
3 O 3.264 12
2.8951 3
2.7034 3
3.242 3
2.8951 3
3.242 3
2.7034 3
3.0308 3
2.8402 3
3.0308 3
2.5284 3
3.1049 3
2.8403 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 11.055 22.111 0.107 51.49 2 14.3 21.4
2 1 0 1 12.287 24.573 0.119 41.29 6 23.3 136.7
3 1 0 -2 13.879 27.759 0.134 31.92 6 68.2 903.7
4 1 0 4 19.053 38.107 0.182 16.07 6 207.2 4206.1
5 1 1 0 20.583 41.166 0.197 13.54 6 184.9 2819.7
6 1 0 -5 22.247 44.494 0.212 11.37 6 32.8 74.5
7 0 0 6 22.551 45.103 0.214 11.03 2 41.4 38.4
8 1 1 -3 23.607 47.214 0.224 9.95 6 38.3 88.9
9 1 1 3 23.607 47.214 0.224 9.95 6 110.9 745.3
10 2 0 -1 24.265 48.529 0.23 9.34 6 49.4 138.7
11 2 0 2 25.189 50.378 0.238 8.58 6 27.5 39.5
12 2 0 -4 28.669 57.339 0.268 6.39 6 195.1 1482.4
13 1 0 7 29.427 58.855 0.275 6.03 6 47.6 83.1
14 2 0 5 31.108 62.217 0.289 5.33 6 44.4 64.0
15 1 1 -6 31.35 62.7 0.291 5.24 6 162.5 843.0
16 1 1 6 31.35 62.7 0.291 5.24 6 131.4 551.1
17 1 2 -1 32.739 65.478 0.302 4.77 6 10.9 3.4
18 2 1 1 32.739 65.478 0.302 4.77 6 44.1 56.4
19 1 0 -8 33.378 66.756 0.308 4.57 6 128.8 462.5
20 1 2 2 33.506 67.012 0.309 4.54 6 24.1 16.0
21 2 1 -2 33.506 67.012 0.309 4.54 6 46.8 60.6
22 0 0 9 35.118 70.237 0.322 4.12 2 7.3 0.4
23 1 2 -4 36.497 72.994 0.332 3.82 6 178.1 737.8
24 2 1 4 36.497 72.994 0.332 3.82 6 149.3 518.5
25 2 0 -7 37.167 74.334 0.338 3.69 6 21.4 10.3
26 3 0 0 37.512 75.023 0.34 3.63 6 225.5 1123.9
27 1 2 5 38.677 77.353 0.349 3.44 6 11.3 2.7
28 2 1 -5 38.677 77.353 0.349 3.44 6 44.8 42.0
29 3 0 -3 39.673 79.346 0.357 3.3 6 21.5 9.3
30 3 0 3 39.673 79.346 0.357 3.3 6 19.6 7.7
31 2 0 8 40.76 81.521 0.365 3.16 6 92.9 166.6
32 1 0 10 42.117 84.233 0.375 3.03 6 139.0 356.6
33 1 1 -9 42.391 84.782 0.377 3.0 6 2.4 0.1
34 1 1 9 42.391 84.782 0.377 3.0 6 79.2 114.8
35 1 2 -7 44.346 88.692 0.391 2.86 6 42.7 31.8
36 2 1 7 44.346 88.692 0.391 2.86 6 24.4 10.4
37 2 2 0 44.678 89.356 0.393 2.84 6 134.8 315.2
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 1 12.287 24.573 4.20327 136.7 3.3 3.3 5.6
2 1 0 2 13.879 27.759 3.72883 903.7 21.5 21.7 5.6
3 1 0 4 19.053 38.107 2.73998 4206.1 100.0 100.0 5.7
4 1 1 0 20.583 41.166 2.54425 2819.7 67.0 66.8 5.7
5 1 0 5 22.247 44.494 2.36254 74.5 1.8 1.8 5.7
6 1 1 3 23.607 47.214 2.23359 834.2 19.8 19.6 5.7
7 2 0 1 24.265 48.529 2.17657 138.7 3.3 3.3 5.7
8 2 0 4 28.669 57.339 1.86441 1482.4 35.2 34.5 5.8
9 1 0 7 29.427 58.855 1.82053 83.1 2.0 1.9 5.8
10 2 0 5 31.108 62.217 1.73124 64.0 1.5 1.5 5.8
11 1 1 6 31.35 62.7 1.71923 1394.1 33.1 32.2 5.8
12 2 1 1 32.739 65.478 1.65392 59.8 1.4 1.4 5.9
13 1 0 8 33.378 66.756 1.62581 462.5 11.0 10.6 5.9
14 2 1 2 33.506 67.012 1.62032 76.7 1.8 1.8 5.9
15 1 2 4 36.497 72.994 1.50386 1256.3 29.9 28.5 6.0
16 3 0 0 37.512 75.023 1.46892 1123.9 26.7 25.4 6.0
17 2 1 5 38.677 77.353 1.43131 44.7 1.1 1.0 6.0
18 2 0 8 40.76 81.521 1.36999 166.6 4.0 3.7 6.1
19 1 0 10 42.117 84.233 1.33374 356.6 8.5 7.9 6.1
20 1 1 9 42.391 84.782 1.32672 114.8 2.7 2.5 6.1
21 1 2 7 44.346 88.692 1.27965 42.3 1.0 0.9 6.2
22 2 2 0 44.678 89.356 1.27212 315.2 7.5 6.9 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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