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
7, syn, at 600'C+1 GPa, 19 h, g-smithsonite
Cd(0.6)Mg(0.4)CO(3)
Hexagonal R 3(-) Z = 6
R3(-)
17 .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 = 4.8116 alpha = 90.0
b = 4.8116 beta = 90.0
c = 15.833 gamma = 120.0
Unit cell volume (cub. angs.) = 317.45
Molar volume ( cub.cm/mol.) = 31.87
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 = 0.74, Mg = 0.26
2 0.0 0.0 0.5 0.0 Mg = 0.54, Cd = 0.46
3 0.0 0.0 0.249 0.0 C = 1.00
4 0.252 0.975 0.256 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 0.5
3 3 0.0 0.0 0.249
4 4 0.252 0.975 0.256
5 4 0.025 0.277 0.256
6 4 0.723 0.748 0.256
7 1 0.6667 0.3333 0.3333
8 1 0.3333 0.6667 0.6667
9 2 0.6667 0.3333 0.8333
10 2 0.3333 0.6667 0.1667
11 3 0.6667 0.3333 0.5823
12 3 0.3333 0.6667 0.9157
13 4 0.6917 0.6103 0.5893
14 4 0.0563 0.4147 0.9227
15 4 0.3897 0.0813 0.5893
16 4 0.5853 0.6417 0.9227
17 4 0.9187 0.3083 0.5893
18 4 0.3583 0.9436 0.9227
19 3 0.0 0.0 0.751
20 4 0.748 0.025 0.744
21 4 0.975 0.723 0.744
22 4 0.277 0.252 0.744
23 3 0.3333 0.6667 0.4177
24 3 0.6667 0.3333 0.0843
25 4 0.3083 0.3897 0.4107
26 4 0.9437 0.5853 0.0773
27 4 0.6103 0.9187 0.4107
28 4 0.4147 0.3583 0.0773
29 4 0.0813 0.6917 0.4107
30 4 0.6417 0.0564 0.0773
X-ray density (g/cm cub.) = 4.3
MU (1/cm) = 519.608 Mass attenuation coefficient (cm**2/g) = 120.734
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cd ,Mg 2.82 6
2.2389 4
2.239 4
2.239 4
2.2389 4
2.239 4
2.239 4
2 Mg ,Cd 2.82 6
2.2215 4
2.2215 4
2.2216 4
2.2215 4
2.2215 4
2.2216 4
3 C 1.872 3
1.2817 4
1.2817 4
1.2817 4
4 O 3.264 10
3.2466 4
2.2117 4
2.9672 4
3.2466 4
2.9672 4
2.2117 4
3.0839 4
3.0839 4
3.2516 4
2.7222 4
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 0 0 3 8.392 16.785 0.095 90.95 2 44.0 349.2
2 1 0 1 11.02 22.04 0.124 51.84 6 20.6 130.5
3 1 0 -2 12.058 24.116 0.136 42.95 6 117.2 3514.9
4 1 0 4 15.569 31.139 0.174 24.97 6 219.9 7186.1
5 0 0 6 16.972 33.944 0.189 20.72 2 39.1 62.8
6 1 0 -5 17.789 35.579 0.198 18.69 6 27.2 82.6
7 1 1 0 18.674 37.347 0.208 16.8 6 141.8 2011.7
8 1 1 -3 20.602 41.204 0.228 13.51 6 45.3 165.2
9 1 1 3 20.602 41.204 0.228 13.51 6 86.0 595.2
10 2 0 -1 21.894 43.789 0.242 11.79 6 43.9 135.4
11 2 0 2 22.476 44.952 0.248 11.11 6 162.3 1742.1
12 1 0 7 22.798 45.596 0.252 10.76 6 34.0 74.1
13 2 0 -4 24.695 49.391 0.271 8.98 6 136.8 1000.6
14 1 0 -8 25.523 51.046 0.28 8.33 6 180.3 1612.8
15 1 1 -6 25.675 51.35 0.281 8.22 6 143.5 1007.2
16 1 1 6 25.675 51.35 0.281 8.22 6 168.5 1389.5
17 0 0 9 25.967 51.934 0.284 8.01 2 2.5 0.1
18 2 0 5 26.267 52.534 0.287 7.8 6 12.2 6.9
19 1 2 -1 29.439 58.877 0.319 6.02 6 56.0 112.6
20 2 1 1 29.439 58.877 0.319 6.02 6 23.2 19.2
21 1 2 2 29.912 59.823 0.324 5.81 6 130.2 587.0
22 2 1 -2 29.912 59.823 0.324 5.81 6 140.9 687.3
23 2 0 -7 30.176 60.351 0.326 5.7 6 1.1 0.0
24 1 0 10 31.362 62.723 0.338 5.23 6 101.2 319.1
25 1 2 -4 31.761 63.521 0.342 5.09 6 138.9 584.6
26 2 1 4 31.761 63.521 0.342 5.09 6 112.1 381.1
27 2 0 8 32.467 64.933 0.348 4.85 6 116.8 393.8
28 1 1 -9 32.849 65.698 0.352 4.73 6 71.5 143.9
29 1 1 9 32.849 65.698 0.352 4.73 6 12.8 4.6
30 1 2 5 33.109 66.218 0.355 4.65 6 7.7 1.7
31 2 1 -5 33.109 66.218 0.355 4.65 6 65.4 118.4
32 3 0 0 33.681 67.361 0.36 4.49 6 167.4 748.7
33 1 0 -11 34.484 68.968 0.368 4.27 6 22.5 12.9
34 3 0 -3 34.991 69.982 0.372 4.15 6 16.3 6.6
35 3 0 3 34.991 69.982 0.372 4.15 6 29.3 21.1
36 0 0 12 35.718 71.437 0.379 3.98 2 186.6 274.9
37 1 2 -7 36.581 73.163 0.387 3.8 6 9.9 2.2
38 2 1 7 36.581 73.163 0.387 3.8 6 49.4 55.1
39 2 0 -10 37.665 75.329 0.397 3.6 6 119.4 305.8
40 1 2 8 38.685 77.37 0.406 3.44 6 113.9 265.4
41 2 1 -8 38.685 77.37 0.406 3.44 6 119.7 293.3
42 3 0 -6 38.807 77.613 0.407 3.42 6 78.8 126.2
43 3 0 6 38.807 77.613 0.407 3.42 6 81.4 134.9
44 2 2 0 39.818 79.636 0.416 3.28 6 112.1 245.3
45 2 0 11 40.575 81.149 0.422 3.19 6 20.6 8.1
46 2 2 -3 41.054 82.109 0.426 3.13 6 28.2 14.8
47 2 2 3 41.054 82.109 0.426 3.13 6 5.1 0.5
48 1 0 13 41.217 82.434 0.428 3.12 6 10.3 2.0
49 1 1 -12 41.747 83.493 0.432 3.06 6 121.3 268.4
50 1 1 12 41.747 83.493 0.432 3.06 6 90.2 148.3
51 1 3 1 41.934 83.868 0.434 3.04 6 18.7 6.3
52 3 1 -1 41.934 83.868 0.434 3.04 6 6.7 0.8
53 1 3 -2 42.343 84.686 0.437 3.01 6 66.6 79.4
54 3 1 2 42.343 84.686 0.437 3.01 6 96.9 168.2
55 1 2 -10 43.618 87.235 0.448 2.91 6 95.9 159.2
56 2 1 10 43.618 87.235 0.448 2.91 6 127.1 279.8
57 1 3 4 43.974 87.947 0.451 2.89 6 152.6 400.3
58 3 1 -4 43.974 87.947 0.451 2.89 6 120.7 250.5
59 2 2 -6 44.728 89.457 0.457 2.84 6 112.4 213.9
60 2 2 6 44.728 89.457 0.457 2.84 6 107.6 196.0
61 1 0 -14 44.89 89.779 0.458 2.83 6 84.9 121.7
62 3 0 -9 44.957 89.914 0.459 2.83 6 15.8 4.2
63 3 0 9 44.957 89.914 0.459 2.83 6 6.1 0.6
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 0 0 3 8.392 16.785 5.27768 349.2 4.9 4.9 5.6
2 1 0 1 11.02 22.04 4.02974 130.5 1.8 1.8 5.6
3 1 0 2 12.058 24.116 3.68735 3514.9 48.9 49.2 5.6
4 1 0 4 15.569 31.139 2.86986 7186.1 100.0 100.0 5.6
5 1 0 5 17.789 35.579 2.52122 82.6 1.1 1.1 5.7
6 1 1 0 18.674 37.347 2.4058 2011.7 28.0 27.8 5.7
7 1 1 3 20.602 41.204 2.18909 760.4 10.6 10.5 5.7
8 2 0 1 21.894 43.789 2.06568 135.4 1.9 1.9 5.7
9 2 0 2 22.476 44.952 2.01487 1742.1 24.2 23.9 5.7
10 1 0 7 22.798 45.596 1.98789 74.1 1.0 1.0 5.7
11 2 0 4 24.695 49.391 1.84368 1000.6 13.9 13.7 5.7
12 1 0 8 25.523 51.046 1.78773 1612.8 22.4 22.0 5.8
13 1 1 6 25.675 51.35 1.77785 2396.7 33.4 32.7 5.8
14 1 2 1 29.439 58.877 1.56723 131.8 1.8 1.8 5.8
15 2 1 2 29.912 59.823 1.54469 1274.3 17.7 17.2 5.8
16 1 0 10 31.362 62.723 1.48006 319.1 4.4 4.3 5.8
17 1 2 4 31.761 63.521 1.46338 965.6 13.4 12.9 5.9
18 2 0 8 32.467 64.933 1.43493 393.8 5.5 5.3 5.9
19 1 1 9 32.849 65.698 1.42006 148.6 2.1 2.0 5.9
20 2 1 5 33.109 66.218 1.41017 120.1 1.7 1.6 5.9
21 3 0 0 33.681 67.361 1.38899 748.7 10.4 10.0 5.9
22 0 0 12 35.718 71.437 1.31942 274.9 3.8 3.6 5.9
23 2 0 10 37.665 75.329 1.26061 305.8 4.3 4.0 6.0
24 2 1 8 38.685 77.37 1.23237 558.7 7.8 7.3 6.0
25 3 0 6 38.807 77.613 1.22912 261.1 3.6 3.4 6.0
26 2 2 0 39.818 79.636 1.2029 245.3 3.4 3.2 6.0
27 1 1 12 41.747 83.493 1.15686 416.7 5.8 5.4 6.1
28 3 1 2 42.343 84.686 1.14359 247.6 3.4 3.2 6.1
29 2 1 10 43.618 87.235 1.11661 439.0 6.1 5.6 6.2
30 1 3 4 43.974 87.947 1.10939 650.8 9.1 8.3 6.2
31 2 2 6 44.728 89.457 1.09454 409.9 5.7 5.2 6.2
32 1 0 14 44.89 89.779 1.09145 121.7 1.7 1.5 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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