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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OTAVITE
1, g-smithsonite
CdCO(3)
Hexagonal R 3(-)c Z = 6
R3(-)c
25 .6 .1992
Ref.Str.:
1. Reeder R.J., Editor (1983)
* Reviews in Mineralogy, 11, 6-22
2. Borodin V.L., Lyntin V.I., Ilyukhin V.V., Belov N.V. (1979)
* Soviet Phys. Dokl., 24, 226-227
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.923 alpha = 90.0
b = 4.923 beta = 90.0
c = 16.287 gamma = 120.0
Unit cell volume (cub. angs.) = 341.85
Molar volume ( cub.cm/mol.) = 34.32
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 = 1.00
2 0.0 0.0 0.25 0.0 C = 1.00
3 0.2621 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 0.2621 0.0 0.25
4 3 0.0 0.2621 0.25
5 3 0.7379 0.7379 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 0.5954 0.5833
11 3 0.0712 0.4046 0.9167
12 3 0.4046 0.0712 0.5833
13 3 0.5954 0.6667 0.9167
14 3 0.9288 0.3333 0.5833
15 3 0.3333 0.9287 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.2621 0.2621 0.75
19 3 0.0 0.7379 0.75
20 3 0.7379 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 0.0712 0.0833
26 3 0.0712 0.6667 0.4167
27 3 0.4046 0.3333 0.0833
28 3 0.5954 0.9288 0.4167
29 3 0.9288 0.5954 0.0833
30 3 0.3333 0.4046 0.4167
X-ray density (g/cm cub.) = 5.02
MU (1/cm) = 774.187 Mass attenuation coefficient (cm**2/g) = 154.121
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cd 2.82 6
2.2877 3
2.2878 3
2.2877 3
2.2877 3
2.2876 3
2.2877 3
2 C 1.872 3
1.2903 3
1.2903 3
1.2903 3
3 O 3.264 8
3.1897 3
2.2349 3
3.1897 3
3.1897 3
3.1897 3
2.2349 3
3.0662 3
3.0664 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 11.767 23.534 0.132 45.21 6 195.3 8853.4
2 1 0 4 15.164 30.329 0.17 26.42 6 299.9 12200.3
3 0 0 6 16.485 32.97 0.184 22.07 2 109.4 451.8
4 1 1 0 18.236 36.472 0.203 17.7 6 215.1 4206.9
5 1 1 3 20.096 40.192 0.223 14.28 12 68.1 679.8
6 2 0 2 21.933 43.865 0.242 11.74 6 229.4 3173.3
7 2 0 -4 24.071 48.142 0.265 9.52 6 200.7 1967.8
8 1 0 -8 24.789 49.578 0.272 8.9 6 248.0 2810.5
9 1 1 6 24.988 49.976 0.274 8.74 12 222.2 4430.3
10 2 1 1 28.708 57.416 0.312 6.37 12 43.5 124.1
11 2 1 -2 29.162 58.324 0.316 6.15 12 199.7 2520.9
12 1 0 10 30.416 60.832 0.329 5.6 6 157.5 712.8
13 2 1 4 30.936 61.872 0.334 5.39 12 184.1 1875.6
14 2 0 8 31.546 63.092 0.34 5.16 6 179.4 853.5
15 1 1 9 31.891 63.781 0.343 5.04 12 46.6 112.4
16 2 1 -5 32.229 64.458 0.346 4.93 12 39.1 77.4
17 3 0 0 32.821 65.642 0.352 4.74 6 227.6 1260.3
18 0 0 12 34.578 69.156 0.368 4.25 2 252.1 462.0
19 2 1 7 35.553 71.106 0.377 4.02 12 35.6 52.3
20 2 0 -10 36.526 73.051 0.386 3.81 6 180.9 640.4
21 2 1 -8 37.563 75.125 0.396 3.62 12 168.3 1052.1
22 3 0 -6 37.72 75.44 0.397 3.59 6 132.9 325.5
23 3 0 6 37.72 75.44 0.397 3.59 6 132.9 325.5
24 2 2 0 38.746 77.491 0.406 3.43 6 162.5 464.7
25 2 2 3 39.922 79.844 0.417 3.26 12 10.6 3.7
26 1 1 12 40.397 80.795 0.421 3.21 12 157.4 815.4
27 3 1 -1 40.778 81.556 0.424 3.16 12 4.8 0.7
28 3 1 2 41.167 82.333 0.427 3.12 12 134.1 576.4
29 2 1 10 42.255 84.51 0.436 3.02 12 164.9 842.1
30 3 1 -4 42.713 85.427 0.44 2.98 12 190.4 1108.4
31 1 0 -14 43.34 86.68 0.446 2.93 6 135.3 275.2
32 2 2 6 43.408 86.816 0.446 2.92 12 165.6 823.1
33 3 1 5 43.869 87.738 0.45 2.89 12 4.4 0.6
34 2 1 -11 44.951 89.901 0.459 2.83 12 28.7 23.9
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 11.767 23.534 3.77711 8853.4 72.6 73.0 5.6
2 1 0 4 15.164 30.329 2.9446 12200.3 100.0 100.0 5.6
3 0 0 6 16.485 32.97 2.7145 451.8 3.7 3.7 5.6
4 1 1 0 18.236 36.472 2.4615 4206.9 34.5 34.3 5.7
5 1 1 3 20.096 40.192 2.24183 679.8 5.6 5.5 5.7
6 2 0 2 21.933 43.865 2.06224 3173.3 26.0 25.7 5.7
7 2 0 4 24.071 48.142 1.88856 1967.8 16.1 15.8 5.7
8 1 0 8 24.789 49.578 1.83716 2810.5 23.0 22.6 5.7
9 1 1 6 24.988 49.976 1.82344 4430.3 36.3 35.6 5.7
10 2 1 1 28.708 57.416 1.6036 124.1 1.0 1.0 5.8
11 2 1 2 29.162 58.324 1.58078 2520.9 20.7 20.0 5.8
12 1 0 10 30.416 60.832 1.52146 712.8 5.8 5.6 5.8
13 2 1 4 30.936 61.872 1.49836 1875.6 15.4 14.8 5.8
14 2 0 8 31.546 63.092 1.4723 853.5 7.0 6.7 5.9
15 3 0 0 32.821 65.642 1.42115 1260.3 10.3 9.9 5.9
16 0 0 12 34.578 69.156 1.35725 462.0 3.8 3.6 5.9
17 2 0 10 36.526 73.051 1.29419 640.4 5.2 5.0 6.0
18 2 1 8 37.563 75.125 1.26353 1052.1 8.6 8.1 6.0
19 3 0 6 37.72 75.44 1.25904 650.9 5.3 5.0 6.0
20 2 2 0 38.746 77.491 1.23075 464.7 3.8 3.6 6.0
21 1 1 12 40.397 80.795 1.18854 815.4 6.7 6.2 6.1
22 3 1 2 41.167 82.333 1.17019 576.4 4.7 4.4 6.1
23 2 1 10 42.255 84.51 1.14551 842.1 6.9 6.4 6.1
24 3 1 4 42.713 85.427 1.13555 1108.4 9.1 8.4 6.1
25 1 0 14 43.34 86.68 1.12232 275.2 2.3 2.1 6.1
26 2 2 6 43.408 86.816 1.12092 823.1 6.7 6.2 6.1
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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