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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DOLOMITE
18, t-dolomite, g-dolomite
Ca(Mg,Co)[CO(3)](2)
Hexagonal R 3(-) Z = 3
R =0.019 NR =258
2 .7 .15
Ref.Str.:
Perchiazzi N. (2015)
* Acta Cryst, E71, i3
L: $Ca1 Mg0.828 Co0.172 C2 O6$
R: Locality – Kolwezi, Democratic Republic of Congo.
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.8158 alpha = 90.0
b = 4.8158 beta = 90.0
c = 16.0488 gamma = 120.0
Unit cell volume (cub. angs.) = 322.34
Molar volume ( cub.cm/mol.) = 64.72
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 Ca = 1.00
2 0.0 0.0 0.5 0.0 Mg = 0.83, Fe = 0.17
3 0.0 0.0 0.243 0.0 C = 1.00
4 0.2482 0.9659 0.244 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 0.243
4 4 0.2482 0.9659 0.244
5 4 0.0341 0.2823 0.244
6 4 0.7177 0.7518 0.244
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 0.5763
12 3 0.3333 0.6667 0.9096
13 4 0.7008 0.6156 0.5774
14 4 0.051 0.4185 0.9107
15 4 0.3844 0.0851 0.5774
16 4 0.5815 0.6326 0.9107
17 4 0.9149 0.2992 0.5774
18 4 0.3674 0.9489 0.9107
19 3 0.0 0.0 0.757
20 4 0.7518 0.0341 0.756
21 4 0.9659 0.7177 0.756
22 4 0.2823 0.2482 0.756
23 3 0.3333 0.6667 0.4237
24 3 0.6667 0.3333 0.0904
25 4 0.2992 0.3844 0.4226
26 4 0.949 0.5815 0.0893
27 4 0.6156 0.9149 0.4226
28 4 0.4185 0.3674 0.0893
29 4 0.0851 0.7008 0.4226
30 4 0.6326 0.0511 0.0893
X-ray density (g/cm cub.) = 2.93
MU (1/cm) = 205.829 Mass attenuation coefficient (cm**2/g) = 70.183
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 6
2.3834 4
2.3835 4
2.3834 4
2.3834 4
2.3835 4
2.3834 4
2 Mg ,Fe 2.592 6
2.0921 4
2.0921 4
2.0922 4
2.0921 4
2.0921 4
2.0922 4
3 C 1.872 3
1.2854 4
1.2853 4
1.2854 4
4 O 3.264 8
2.2261 4
2.9166 4
2.9166 4
2.2261 4
3.0002 4
2.9986 4
3.0759 4
3.0002 4
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 9.625 19.25 0.093 68.62 2 5.0 3.3
2 1 0 1 12.803 25.605 0.124 37.87 6 5.9 7.6
3 1 0 -2 13.987 27.974 0.135 31.4 6 26.2 124.4
4 1 0 4 18.02 36.04 0.173 18.17 6 131.7 1819.5
5 0 0 6 19.536 39.072 0.187 15.21 2 47.5 66.1
6 1 0 -5 20.588 41.176 0.197 13.53 6 28.5 63.7
7 1 1 0 21.806 43.612 0.208 11.9 6 56.3 217.9
8 1 1 -3 24.039 48.079 0.228 9.54 6 52.5 151.7
9 1 1 3 24.039 48.079 0.228 9.54 6 75.5 314.3
10 2 0 -1 25.629 51.258 0.242 8.25 6 33.9 54.8
11 2 0 2 26.307 52.614 0.248 7.77 6 78.4 275.8
12 1 0 7 26.436 52.872 0.249 7.69 6 4.6 0.9
13 2 0 -4 28.908 57.817 0.27 6.28 6 51.8 97.3
14 1 0 -8 29.655 59.309 0.277 5.93 6 98.3 330.9
15 1 1 -6 29.988 59.975 0.279 5.78 6 91.3 278.0
16 1 1 6 29.988 59.975 0.279 5.78 6 66.9 149.4
17 0 0 9 30.106 60.212 0.28 5.73 2 40.6 18.2
18 2 0 5 30.764 61.529 0.286 5.46 6 14.1 6.3
19 1 2 -1 34.761 69.523 0.319 4.2 6 38.2 35.4
20 2 1 1 34.761 69.523 0.319 4.2 6 38.2 35.5
21 1 2 2 35.329 70.658 0.323 4.07 6 48.1 54.4
22 2 1 -2 35.329 70.658 0.323 4.07 6 75.7 134.7
23 2 0 -7 35.438 70.876 0.324 4.04 6 9.1 1.9
24 1 0 10 36.668 73.336 0.334 3.78 6 28.1 17.2
25 1 2 -4 37.564 75.129 0.341 3.62 6 62.0 80.4
26 2 1 4 37.564 75.129 0.341 3.62 6 51.9 56.4
27 2 0 8 38.221 76.442 0.346 3.51 6 54.1 59.4
28 1 1 -9 38.622 77.243 0.349 3.45 6 45.2 40.6
29 1 1 9 38.622 77.243 0.349 3.45 6 37.3 27.6
30 1 2 5 39.21 78.42 0.353 3.36 6 17.7 6.1
31 2 1 -5 39.21 78.42 0.353 3.36 6 45.2 39.6
32 3 0 0 40.046 80.092 0.36 3.25 6 95.4 170.9
33 1 0 -11 40.504 81.008 0.363 3.19 6 9.8 1.8
34 3 0 -3 41.665 83.33 0.372 3.07 6 6.1 0.7
35 3 0 3 41.665 83.33 0.372 3.07 6 10.3 1.9
36 0 0 12 41.975 83.95 0.374 3.04 2 117.3 80.5
37 1 2 -7 43.52 87.04 0.385 2.92 6 19.9 6.7
38 2 1 7 43.52 87.04 0.385 2.92 6 44.4 33.2
39 2 0 -10 44.691 89.382 0.393 2.84 6 64.3 67.9
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 2 13.987 27.974 3.70062 124.4 6.8 6.9 5.6
2 1 0 4 18.02 36.04 2.89143 1819.5 100.0 100.0 5.7
3 0 0 6 19.536 39.072 2.6748 66.1 3.6 3.6 5.7
4 1 0 5 20.588 41.176 2.54366 63.7 3.5 3.5 5.7
5 1 1 0 21.806 43.612 2.4079 217.9 12.0 11.9 5.7
6 1 1 3 24.039 48.079 2.19573 466.0 25.6 25.3 5.7
7 2 0 1 25.629 51.258 2.06792 54.8 3.0 3.0 5.8
8 2 0 2 26.307 52.614 2.01827 275.8 15.2 14.9 5.8
9 2 0 4 28.908 57.817 1.85031 97.3 5.3 5.2 5.8
10 1 0 8 29.655 59.309 1.80783 330.9 18.2 17.7 5.8
11 1 1 6 29.988 59.975 1.78958 427.4 23.5 22.8 5.8
12 0 0 9 30.106 60.212 1.7832 18.2 1.0 1.0 5.8
13 2 1 1 34.761 69.523 1.56879 70.8 3.9 3.7 5.9
14 2 1 2 35.329 70.658 1.54678 189.2 10.4 9.9 5.9
15 1 2 4 37.564 75.129 1.46717 136.8 7.5 7.1 6.0
16 2 0 8 38.221 76.442 1.44572 59.4 3.3 3.1 6.0
17 1 1 9 38.622 77.243 1.43303 68.2 3.7 3.5 6.0
18 2 1 5 39.21 78.42 1.41492 45.7 2.5 2.4 6.0
19 3 0 0 40.046 80.092 1.3902 170.9 9.4 8.8 6.0
20 0 0 12 41.975 83.95 1.3374 80.5 4.4 4.1 6.1
21 2 1 7 43.52 87.04 1.29894 39.8 2.2 2.0 6.1
22 2 0 10 44.691 89.382 1.27183 67.9 3.7 3.4 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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