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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OTAVITE
11, syn, at 800'C+1 GPa, 1 h, g-smithsonite
Cd(0.8)Mg(0.2)CO(3)
Hexagonal R 3(-)c Z = 6
R3(-)c
18 .6 .9
Ref.Str.:
Bromiley F.A., Boffa Ballaran T., Langenhorst F., Seifert F. (2007)
* Amer. Mineral., 92, 829-836
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.8638 alpha = 90.0
b = 4.8638 beta = 90.0
c = 16.0679 gamma = 120.0
Unit cell volume (cub. angs.) = 329.19
Molar volume ( cub.cm/mol.) = 33.05
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Cd = 0.8 , Mg = 0.2
2 0.0 0.0 0.25 0.0 C = 1.00
3 0.264 0.0 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 0.0
2 2 0.0 0.0 0.25
3 3 0.264 0.0 0.25
4 3 0.0 0.264 0.25
5 3 0.736 0.736 0.25
6 1 0.6667 0.3333 0.3333
7 1 0.3333 0.6667 0.6667
8 2 0.6667 0.3333 0.5833
9 2 0.3333 0.6667 0.9167
10 3 0.6667 0.5973 0.5833
11 3 0.0693 0.4027 0.9167
12 3 0.4027 0.0693 0.5833
13 3 0.5973 0.6667 0.9167
14 3 0.9307 0.3333 0.5833
15 3 0.3333 0.9306 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.264 0.264 0.75
19 3 0.0 0.736 0.75
20 3 0.736 0.0 0.75
21 1 0.6667 0.3333 0.8333
22 1 0.3333 0.6667 0.1667
23 2 0.6667 0.3333 0.0833
24 2 0.3333 0.6667 0.4167
25 3 0.6667 0.0693 0.0833
26 3 0.0693 0.6667 0.4167
27 3 0.4027 0.3333 0.0833
28 3 0.5973 0.9307 0.4167
29 3 0.9307 0.5973 0.0833
30 3 0.3333 0.4027 0.4167
X-ray density (g/cm cub.) = 4.68
MU (1/cm) = 652.522 Mass attenuation coefficient (cm**2/g) = 139.328
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cd ,Mg 2.82 6
2.2543 3
2.2544 3
2.2543 3
2.2543 3
2.2543 3
2.2543 3
2 C 1.872 3
1.284 3
1.284 3
1.284 3
3 O 3.264 12
3.1412 3
2.224 3
3.1412 3
3.1412 3
3.1412 3
2.224 3
3.2343 3
3.0267 3
3.0268 3
3.2342 3
3.2344 3
3.2342 3
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 -2 11.916 23.832 0.134 44.03 6 156.5 5972.7
2 1 0 4 15.365 30.731 0.172 25.68 6 260.3 9635.6
3 0 0 6 16.716 33.433 0.187 21.41 2 72.7 209.0
4 1 1 0 18.466 36.932 0.206 17.22 6 178.0 3020.3
5 1 1 3 20.357 40.713 0.226 13.88 12 68.2 714.3
6 2 0 2 22.216 44.432 0.245 11.41 6 194.6 2391.1
7 2 0 -4 24.391 48.782 0.268 9.23 6 167.6 1435.7
8 1 0 -8 25.143 50.286 0.276 8.62 6 213.8 2180.2
9 1 1 6 25.331 50.663 0.278 8.47 12 189.6 3371.6
10 2 1 1 29.091 58.182 0.316 6.19 12 42.2 122.2
11 2 1 -2 29.554 59.107 0.32 5.97 12 168.1 1868.0
12 1 0 10 30.87 61.739 0.333 5.42 6 127.9 490.8
13 2 1 4 31.362 62.724 0.338 5.23 12 154.5 1383.4
14 2 0 8 32.002 64.004 0.344 5.01 6 149.7 621.1
15 1 1 9 32.36 64.719 0.347 4.89 12 46.4 116.5
16 2 1 -5 32.68 65.36 0.35 4.78 12 37.9 76.1
17 3 0 0 33.272 66.543 0.356 4.6 6 199.1 1010.0
18 0 0 12 35.118 70.237 0.373 4.12 2 222.2 375.0
19 2 1 7 36.073 72.145 0.382 3.9 12 34.5 51.4
20 2 0 -10 37.083 74.167 0.391 3.7 6 152.4 476.6
21 2 1 -8 38.126 76.252 0.401 3.52 12 141.1 776.7
22 3 0 -6 38.275 76.551 0.402 3.5 6 104.4 211.0
23 3 0 6 38.275 76.551 0.402 3.5 6 104.4 211.0
24 2 2 0 39.307 78.615 0.411 3.35 6 135.2 338.5
25 2 2 3 40.511 81.023 0.422 3.19 12 12.0 5.1
26 1 1 12 41.049 82.098 0.426 3.13 12 130.3 588.7
27 3 1 -1 41.383 82.766 0.429 3.1 12 5.3 1.0
28 3 1 2 41.781 83.561 0.432 3.06 12 107.7 392.9
29 2 1 10 42.93 85.86 0.442 2.96 12 138.0 623.8
30 3 1 -4 43.367 86.733 0.446 2.93 12 164.0 871.6
31 1 0 -14 44.076 88.152 0.452 2.88 6 109.8 192.2
32 2 2 6 44.085 88.17 0.452 2.88 12 139.5 620.4
33 3 1 5 44.553 89.105 0.455 2.85 12 5.0 0.8
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 2 11.916 23.832 3.73053 5972.7 62.0 62.3 5.6
2 1 0 4 15.365 30.731 2.90699 9635.6 100.0 100.0 5.6
3 0 0 6 16.716 33.433 2.67798 209.0 2.2 2.2 5.7
4 1 1 0 18.466 36.932 2.4319 3020.3 31.3 31.2 5.7
5 1 1 3 20.357 40.713 2.21433 714.3 7.4 7.3 5.7
6 2 0 2 22.216 44.432 2.03725 2391.1 24.8 24.5 5.7
7 2 0 4 24.391 48.782 1.86526 1435.7 14.9 14.6 5.7
8 1 0 8 25.143 50.286 1.81293 2180.2 22.6 22.2 5.8
9 1 1 6 25.331 50.663 1.80034 3371.6 35.0 34.3 5.8
10 2 1 1 29.091 58.182 1.58429 122.2 1.3 1.2 5.8
11 2 1 2 29.554 59.107 1.56168 1868.0 19.4 18.8 5.8
12 1 0 10 30.87 61.739 1.50127 490.8 5.1 4.9 5.8
13 2 1 4 31.362 62.724 1.48005 1383.4 14.4 13.8 5.8
14 2 0 8 32.002 64.004 1.45349 621.1 6.4 6.2 5.9
15 1 1 9 32.36 64.719 1.43915 116.5 1.2 1.2 5.9
16 3 0 0 33.272 66.543 1.40406 1010.0 10.5 10.0 5.9
17 0 0 12 35.118 70.237 1.33899 375.0 3.9 3.7 5.9
18 2 0 10 37.083 74.167 1.27746 476.6 4.9 4.7 6.0
19 2 1 8 38.126 76.252 1.24764 776.7 8.1 7.6 6.0
20 3 0 6 38.275 76.551 1.24351 422.1 4.4 4.1 6.0
21 2 2 0 39.307 78.615 1.21595 338.5 3.5 3.3 6.0
22 1 1 12 41.049 82.098 1.17295 588.7 6.1 5.7 6.1
23 3 1 2 41.781 83.561 1.15609 392.9 4.1 3.8 6.1
24 2 1 10 42.93 85.86 1.13093 623.8 6.5 6.0 6.1
25 3 1 4 43.367 86.733 1.12177 871.6 9.0 8.3 6.1
26 2 2 6 44.085 88.17 1.10716 812.5 8.4 7.7 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)
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