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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ECANDREWSITE
1, t-ilmenite, s-ilmenite
ZnTiO(3)
Hexagonal R 3(-) Z = 6
R3(-)
14 .11 .1994
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 2, 420-421
Ref.Composition & Lattice:
Birch W.D., Burke E.A.J., Wall V.J., Etherdge M.A. (1988)
* Mineral. Mag., 52, 237
Reserv:
The coordnates of atoms are considered to equal to the those
of ilmenite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.09 alpha = 90.0
b = 5.09 beta = 90.0
c = 14.036 gamma = 120.0
Unit cell volume (cub. angs.) = 314.93
Molar volume ( cub.cm/mol.) = 31.62
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.358 0.0 Zn = 1.00
2 0.0 0.0 0.142 0.0 Ti = 1.00
3 0.305 0.015 0.25 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 0.358
2 2 0.0 0.0 0.142
3 3 0.305 0.015 0.25
4 3 0.985 0.29 0.25
5 3 0.71 0.695 0.25
6 1 0.6667 0.3333 0.6913
7 1 0.3333 0.6667 0.0247
8 2 0.6667 0.3333 0.4753
9 2 0.3333 0.6667 0.8087
10 3 0.6517 0.6233 0.5833
11 3 0.0433 0.3617 0.9167
12 3 0.3767 0.0283 0.5833
13 3 0.6383 0.6817 0.9167
14 3 0.9717 0.3483 0.5833
15 3 0.3183 0.9566 0.9167
16 1 0.0 0.0 0.642
17 2 0.0 0.0 0.858
18 3 0.695 0.985 0.75
19 3 0.015 0.71 0.75
20 3 0.29 0.305 0.75
21 1 0.3333 0.6667 0.3087
22 1 0.6667 0.3333 0.9753
23 2 0.3333 0.6667 0.5247
24 2 0.6667 0.3333 0.1913
25 3 0.3483 0.3767 0.4167
26 3 0.9567 0.6383 0.0833
27 3 0.6233 0.9717 0.4167
28 3 0.3617 0.3183 0.0833
29 3 0.0283 0.6517 0.4167
30 3 0.6817 0.0434 0.0833
X-ray density (g/cm cub.) = 5.1
MU (1/cm) = 493.61 Mass attenuation coefficient (cm**2/g) = 96.775
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 2.628 6
2.1437 3
2.1436 3
2.1437 3
2.0244 3
2.0244 3
2.0245 3
2 Ti 2.568 6
2.1437 3
2.1436 3
2.1437 3
1.9259 3
1.926 3
1.926 3
3 O 3.264 12
3.0157 3
2.6253 3
3.2032 3
3.0157 3
3.2032 3
2.6253 3
2.9162 3
2.982 3
2.9162 3
2.7375 3
2.8761 3
2.982 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 11.022 22.043 0.107 51.82 2 45.8 219.6
2 1 0 1 12.28 24.56 0.119 41.34 6 27.1 183.8
3 1 0 -2 13.864 27.728 0.134 31.99 6 73.6 1048.6
4 1 0 4 19.015 38.029 0.182 16.15 6 212.2 4399.4
5 1 1 0 20.577 41.153 0.196 13.55 6 195.3 3125.9
6 1 0 -5 22.195 44.39 0.211 11.43 6 8.2 4.6
7 0 0 6 22.48 44.959 0.214 11.11 2 44.3 44.0
8 1 1 -3 23.584 47.168 0.224 9.97 6 33.6 68.3
9 1 1 3 23.584 47.168 0.224 9.97 6 120.4 873.5
10 2 0 -1 24.255 48.51 0.23 9.35 6 40.9 94.5
11 2 0 2 25.174 50.348 0.238 8.59 6 28.2 41.3
12 2 0 -4 28.636 57.272 0.268 6.41 6 214.2 1779.9
13 1 0 7 29.345 58.69 0.274 6.07 6 49.7 90.6
14 2 0 5 31.062 62.124 0.288 5.34 6 20.1 13.1
15 1 1 -6 31.288 62.577 0.29 5.26 6 159.5 809.7
16 1 1 6 31.288 62.577 0.29 5.26 6 159.5 809.6
17 1 2 -1 32.727 65.453 0.302 4.77 6 2.7 0.2
18 2 1 1 32.727 65.453 0.302 4.77 6 51.5 76.5
19 1 0 -8 33.278 66.557 0.307 4.6 6 141.9 560.2
20 1 2 2 33.489 66.979 0.308 4.54 6 27.8 21.2
21 2 1 -2 33.489 66.979 0.308 4.54 6 42.0 48.5
22 0 0 9 34.997 69.994 0.321 4.15 2 7.8 0.5
23 1 2 -4 36.463 72.926 0.332 3.82 6 188.5 821.7
24 2 1 4 36.463 72.926 0.332 3.82 6 175.2 710.2
25 2 0 -7 37.09 74.179 0.337 3.7 6 35.7 28.6
26 3 0 0 37.499 74.997 0.34 3.63 6 243.3 1299.8
27 1 2 5 38.63 77.261 0.349 3.44 6 11.5 2.8
28 2 1 -5 38.63 77.261 0.349 3.44 6 30.6 19.5
29 3 0 -3 39.647 79.294 0.357 3.3 6 38.8 30.1
30 3 0 3 39.647 79.294 0.357 3.3 6 36.4 26.5
31 2 0 8 40.663 81.327 0.364 3.18 6 105.6 214.2
32 1 0 10 41.974 83.947 0.374 3.04 6 163.9 494.1
33 1 1 -9 42.272 84.545 0.376 3.01 6 54.7 54.5
34 1 1 9 42.272 84.545 0.376 3.01 6 40.3 29.6
35 1 2 -7 44.267 88.534 0.39 2.87 6 59.5 61.4
36 2 1 7 44.267 88.534 0.39 2.87 6 22.3 8.6
37 2 2 0 44.661 89.323 0.393 2.85 6 149.4 384.2
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 0 0 3 11.022 22.043 4.67867 219.6 5.0 5.1 5.6
2 1 0 1 12.28 24.56 4.20555 183.8 4.2 4.2 5.6
3 1 0 2 13.864 27.728 3.73281 1048.6 23.8 24.1 5.6
4 1 0 4 19.015 38.029 2.74536 4399.4 100.0 100.0 5.7
5 1 1 0 20.577 41.153 2.545 3125.9 71.1 70.8 5.7
6 0 0 6 22.48 44.959 2.33933 44.0 1.0 1.0 5.7
7 1 1 3 23.584 47.168 2.23565 941.7 21.4 21.2 5.7
8 2 0 1 24.255 48.51 2.17735 94.5 2.1 2.1 5.7
9 2 0 4 28.636 57.272 1.86641 1779.9 40.5 39.6 5.8
10 1 0 7 29.345 58.69 1.82518 90.6 2.1 2.0 5.8
11 1 1 6 31.288 62.577 1.72228 1619.3 36.8 35.7 5.8
12 2 1 1 32.727 65.453 1.65448 76.5 1.7 1.7 5.9
13 1 0 8 33.278 66.557 1.63012 560.2 12.7 12.3 5.9
14 2 1 2 33.489 66.979 1.62104 69.7 1.6 1.5 5.9
15 1 2 4 36.463 72.926 1.50506 1531.9 34.8 33.2 6.0
16 3 0 0 37.499 74.997 1.46936 1299.8 29.5 28.0 6.0
17 3 0 3 39.647 79.294 1.40185 56.6 1.3 1.2 6.0
18 2 0 8 40.663 81.327 1.37268 214.2 4.9 4.6 6.1
19 1 0 10 41.974 83.947 1.33744 494.1 11.2 10.4 6.1
20 1 1 9 42.272 84.545 1.32975 84.1 1.9 1.8 6.1
21 1 2 7 44.267 88.534 1.28145 70.0 1.6 1.5 6.2
22 2 2 0 44.661 89.323 1.2725 384.2 8.7 8.0 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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