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
3, 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 = 5.0947 alpha = 90.0
b = 5.0947 beta = 90.0
c = 14.0302 gamma = 120.0
Unit cell volume (cub. angs.) = 315.38
Molar volume ( cub.cm/mol.) = 31.66
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 1.0 Zn = 0.7 , Mn = 0.3
2 0.0 0.0 0.1472 0.5 Ti = 1.00
3 0.3199 0.028 0.2438 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 0.1472
3 3 0.3199 0.028 0.2438
4 3 0.972 0.2919 0.2438
5 3 0.7081 0.6801 0.2438
6 1 0.6667 0.3333 0.6946
7 1 0.3333 0.6667 0.0279
8 2 0.6667 0.3333 0.4806
9 2 0.3333 0.6667 0.8139
10 3 0.6387 0.6253 0.5771
11 3 0.0414 0.3467 0.9105
12 3 0.3747 0.0134 0.5771
13 3 0.6533 0.6947 0.9105
14 3 0.9866 0.3613 0.5771
15 3 0.3053 0.9586 0.9105
16 1 0.0 0.0 0.6387
17 2 0.0 0.0 0.8528
18 3 0.6801 0.972 0.7562
19 3 0.028 0.7081 0.7562
20 3 0.2919 0.3199 0.7562
21 1 0.3333 0.6667 0.3054
22 1 0.6667 0.3333 0.9721
23 2 0.3333 0.6667 0.5194
24 2 0.6667 0.3333 0.1861
25 3 0.3613 0.3747 0.4229
26 3 0.9586 0.6533 0.0895
27 3 0.6253 0.9866 0.4229
28 3 0.3467 0.3053 0.0895
29 3 0.0134 0.6387 0.4229
30 3 0.6947 0.0414 0.0895
X-ray density (g/cm cub.) = 4.99
MU (1/cm) = 492.9 Mass attenuation coefficient (cm**2/g) = 98.692
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn ,Mn 2.724 6
2.2716 3
2.2716 3
2.2716 3
2.0656 3
2.0656 3
2.0656 3
2 Ti 2.568 6
2.0689 3
2.0689 3
2.0689 3
1.8567 3
1.8568 3
1.8567 3
3 O 3.264 12
2.8943 3
2.7081 3
3.2493 3
2.8943 3
3.2493 3
2.7081 3
3.0174 3
2.8641 3
3.0174 3
2.5508 3
3.0964 3
2.8642 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 11.026 22.052 0.107 51.78 2 12.3 15.7
2 1 0 1 12.27 24.539 0.119 41.41 6 20.3 103.0
3 1 0 -2 13.856 27.713 0.134 32.03 6 67.9 891.3
4 1 0 4 19.012 38.025 0.182 16.15 6 201.5 3953.8
5 1 1 0 20.557 41.113 0.196 13.58 6 179.1 2628.2
6 1 0 -5 22.195 44.391 0.211 11.43 6 30.7 65.1
7 0 0 6 22.49 44.979 0.214 11.1 2 38.9 33.8
8 1 1 -3 23.568 47.137 0.224 9.98 6 45.6 124.9
9 1 1 3 23.568 47.137 0.224 9.98 6 104.0 650.9
10 2 0 -1 24.232 48.464 0.229 9.37 6 45.0 114.5
11 2 0 2 25.152 50.305 0.238 8.61 6 27.1 38.0
12 2 0 -4 28.619 57.238 0.268 6.42 6 188.1 1370.0
13 1 0 7 29.351 58.702 0.274 6.06 6 39.3 56.5
14 2 0 5 31.048 62.096 0.288 5.35 6 42.8 59.0
15 1 1 -6 31.281 62.563 0.29 5.26 6 158.6 798.3
16 1 1 6 31.281 62.563 0.29 5.26 6 130.9 544.0
17 1 2 -1 32.693 65.386 0.302 4.78 6 4.9 0.7
18 2 1 1 32.693 65.386 0.302 4.78 6 38.1 41.8
19 1 0 -8 33.287 66.574 0.307 4.6 6 120.9 405.4
20 1 2 2 33.457 66.914 0.308 4.55 6 22.8 14.3
21 2 1 -2 33.457 66.914 0.308 4.55 6 46.6 59.5
22 0 0 9 35.014 70.027 0.321 4.14 2 11.1 1.0
23 1 2 -4 36.434 72.868 0.332 3.83 6 169.5 663.9
24 2 1 4 36.434 72.868 0.332 3.83 6 140.8 457.7
25 2 0 -7 37.081 74.163 0.337 3.7 6 11.6 3.0
26 3 0 0 37.458 74.916 0.34 3.64 6 216.8 1031.1
27 1 2 5 38.604 77.208 0.349 3.45 6 8.7 1.6
28 2 1 -5 38.604 77.208 0.349 3.45 6 41.7 36.1
29 3 0 -3 39.609 79.218 0.356 3.31 6 12.8 3.3
30 3 0 3 39.609 79.218 0.356 3.31 6 10.9 2.4
31 2 0 8 40.658 81.317 0.364 3.18 6 84.6 137.0
32 1 0 10 41.988 83.977 0.374 3.04 6 133.2 325.4
33 1 1 -9 42.275 84.55 0.376 3.01 6 3.3 0.2
34 1 1 9 42.275 84.55 0.376 3.01 6 80.0 116.3
35 1 2 -7 44.246 88.492 0.39 2.87 6 32.1 17.9
36 2 1 7 44.246 88.492 0.39 2.87 6 13.2 3.0
37 2 2 0 44.609 89.218 0.393 2.85 6 125.4 270.2
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 12.27 24.539 4.20894 103.0 2.6 2.6 5.6
2 1 0 2 13.856 27.713 3.73485 891.3 22.5 22.7 5.6
3 1 0 4 19.012 38.025 2.74566 3953.8 100.0 100.0 5.7
4 1 1 0 20.557 41.113 2.54736 2628.2 66.5 66.3 5.7
5 1 0 5 22.195 44.391 2.36776 65.1 1.6 1.6 5.7
6 1 1 3 23.568 47.137 2.23704 775.8 19.6 19.4 5.7
7 2 0 1 24.232 48.464 2.1793 114.5 2.9 2.9 5.7
8 2 0 4 28.619 57.238 1.86743 1370.0 34.6 33.9 5.8
9 1 0 7 29.351 58.702 1.82485 56.5 1.4 1.4 5.8
10 2 0 5 31.048 62.096 1.73428 59.0 1.5 1.4 5.8
11 1 1 6 31.281 62.563 1.72263 1342.3 33.9 32.9 5.8
12 2 1 1 32.693 65.386 1.65598 41.8 1.1 1.0 5.9
13 1 0 8 33.287 66.574 1.62975 405.4 10.3 9.9 5.9
14 2 1 2 33.457 66.914 1.62243 73.8 1.9 1.8 5.9
15 1 2 4 36.434 72.868 1.50608 1121.6 28.4 27.0 6.0
16 3 0 0 37.458 74.916 1.47072 1031.1 26.1 24.8 6.0
17 2 0 8 40.658 81.317 1.37283 137.0 3.5 3.2 6.1
18 1 0 10 41.988 83.977 1.33705 325.4 8.2 7.7 6.1
19 1 1 9 42.275 84.55 1.32968 116.3 2.9 2.7 6.1
20 2 2 0 44.609 89.218 1.27368 270.2 6.8 6.3 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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