Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
ECANDREWSITE
4, 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 = 5.1063 alpha = 90.0
b = 5.1063 beta = 90.0
c = 14.0992 gamma = 120.0
Unit cell volume (cub. angs.) = 318.37
Molar volume ( cub.cm/mol.) = 31.96
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.3609 0.7 Zn = 0.5 , Mn = 0.5
2 0.0 0.0 0.1478 0.2 Ti = 1.00
3 0.3204 0.0297 0.2442 0.2 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.3609
2 2 0.0 0.0 0.1478
3 3 0.3204 0.0297 0.2442
4 3 0.9703 0.2907 0.2442
5 3 0.7093 0.6796 0.2442
6 1 0.6667 0.3333 0.6943
7 1 0.3333 0.6667 0.0276
8 2 0.6667 0.3333 0.4811
9 2 0.3333 0.6667 0.8145
10 3 0.637 0.624 0.5775
11 3 0.0426 0.3463 0.9109
12 3 0.376 0.0129 0.5775
13 3 0.6537 0.6964 0.9109
14 3 0.9871 0.363 0.5775
15 3 0.3036 0.9573 0.9109
16 1 0.0 0.0 0.6391
17 2 0.0 0.0 0.8522
18 3 0.6796 0.9703 0.7558
19 3 0.0297 0.7093 0.7558
20 3 0.2907 0.3204 0.7558
21 1 0.3333 0.6667 0.3057
22 1 0.6667 0.3333 0.9724
23 2 0.3333 0.6667 0.5189
24 2 0.6667 0.3333 0.1855
25 3 0.363 0.376 0.4225
26 3 0.9574 0.6537 0.0891
27 3 0.624 0.9871 0.4225
28 3 0.3463 0.3036 0.0891
29 3 0.0129 0.637 0.4225
30 3 0.6964 0.0427 0.0891
X-ray density (g/cm cub.) = 4.88
MU (1/cm) = 488.266 Mass attenuation coefficient (cm**2/g) = 100.012
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
2.0775 3
2.0775 3
2.0776 3
2 Ti 2.568 6
2.0735 3
2.0734 3
2.0735 3
1.8635 3
1.8635 3
1.8635 3
3 O 3.264 10
2.8925 3
2.7119 3
2.8925 3
2.7119 3
3.0177 3
2.8884 3
3.0177 3
2.563 3
3.1074 3
2.8884 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 10.972 21.943 0.106 52.32 2 7.8 6.2
2 1 0 1 12.239 24.477 0.118 41.63 6 15.8 61.8
3 1 0 -2 13.814 27.628 0.133 32.24 6 68.7 899.7
4 1 0 4 18.936 37.872 0.181 16.3 6 196.6 3729.6
5 1 1 0 20.508 41.016 0.196 13.65 6 175.3 2483.9
6 1 0 -5 22.099 44.197 0.21 11.55 6 29.0 57.5
7 0 0 6 22.374 44.747 0.213 11.23 2 38.7 33.2
8 1 1 -3 23.497 46.993 0.223 10.05 6 51.6 158.7
9 1 1 3 23.497 46.993 0.223 10.05 6 100.0 594.4
10 2 0 -1 24.172 48.344 0.229 9.43 6 43.1 103.6
11 2 0 2 25.085 50.17 0.237 8.66 6 27.3 38.1
12 2 0 -4 28.525 57.049 0.267 6.47 6 186.5 1331.3
13 1 0 7 29.208 58.415 0.273 6.13 6 35.6 46.0
14 2 0 5 30.935 61.87 0.287 5.39 6 43.5 60.3
15 1 1 -6 31.153 62.306 0.289 5.31 6 161.6 820.4
16 1 1 6 31.153 62.306 0.289 5.31 6 135.0 572.8
17 1 2 -1 32.608 65.217 0.301 4.81 6 1.3 0.0
18 2 1 1 32.608 65.217 0.301 4.81 6 35.7 36.2
19 1 0 -8 33.117 66.233 0.305 4.65 6 117.6 380.4
20 1 2 2 33.366 66.732 0.307 4.58 6 22.8 14.1
21 2 1 -2 33.366 66.732 0.307 4.58 6 48.9 64.7
22 0 0 9 34.817 69.635 0.319 4.19 2 13.1 1.4
23 1 2 -4 36.318 72.636 0.331 3.85 6 170.2 661.0
24 2 1 4 36.318 72.636 0.331 3.85 6 139.3 442.7
25 2 0 -7 36.921 73.842 0.336 3.73 6 6.7 1.0
26 3 0 0 37.358 74.717 0.339 3.65 6 219.0 1037.1
27 1 2 5 38.469 76.938 0.348 3.47 6 7.5 1.1
28 2 1 -5 38.469 76.938 0.348 3.47 6 42.0 36.2
29 3 0 -3 39.49 78.98 0.355 3.32 6 9.5 1.8
30 3 0 3 39.49 78.98 0.355 3.32 6 7.4 1.1
31 2 0 8 40.468 80.936 0.363 3.2 6 81.5 125.6
32 1 0 10 41.749 83.498 0.372 3.06 6 137.3 341.7
33 1 1 -9 42.058 84.115 0.374 3.03 6 4.0 0.3
34 1 1 9 42.058 84.115 0.374 3.03 6 83.6 125.5
35 1 2 -7 44.06 88.119 0.389 2.88 6 29.9 15.2
36 2 1 7 44.06 88.119 0.389 2.88 6 9.6 1.6
37 2 2 0 44.481 88.962 0.392 2.86 6 127.3 274.0
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 12.239 24.477 4.21951 61.8 1.7 1.7 5.6
2 1 0 2 13.814 27.628 3.74613 899.7 24.1 24.3 5.6
3 1 0 4 18.936 37.872 2.75634 3729.6 100.0 100.0 5.7
4 1 1 0 20.508 41.016 2.55315 2483.9 66.6 66.4 5.7
5 1 0 5 22.099 44.197 2.3776 57.5 1.5 1.5 5.7
6 1 1 3 23.497 46.993 2.24347 753.1 20.2 20.0 5.7
7 2 0 1 24.172 48.344 2.18439 103.6 2.8 2.7 5.7
8 2 0 2 25.085 50.17 2.10975 38.1 1.0 1.0 5.7
9 2 0 4 28.525 57.049 1.87307 1331.3 35.7 34.9 5.8
10 1 0 7 29.208 58.415 1.833 46.0 1.2 1.2 5.8
11 2 0 5 30.935 61.87 1.73997 60.3 1.6 1.6 5.8
12 1 1 6 31.153 62.306 1.72901 1393.2 37.4 36.3 5.8
13 1 0 8 33.117 66.233 1.63717 380.4 10.2 9.8 5.9
14 2 1 2 33.366 66.732 1.62634 78.8 2.1 2.0 5.9
15 1 2 4 36.318 72.636 1.51024 1103.6 29.6 28.2 6.0
16 3 0 0 37.358 74.717 1.47406 1037.1 27.8 26.4 6.0
17 2 1 5 38.469 76.938 1.43782 37.3 1.0 0.9 6.0
18 2 0 8 40.468 80.936 1.37817 125.6 3.4 3.2 6.1
19 1 0 10 41.749 83.498 1.3433 341.7 9.2 8.5 6.1
20 1 1 9 42.058 84.115 1.33526 125.5 3.4 3.1 6.1
21 2 2 0 44.481 88.962 1.27657 274.0 7.3 6.7 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)
|