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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ANKERITE
4, at 4.0 GPa, g-dolomite
Ca(Mg,Fe)[CO(3)](2)
Hexagonal R 3(-) Z = 3
R =0.022
22 .11 .1994
Ref.Str.:
Ross N.L., Rerder R.J. (1992)
* Amer. Mineral., 77, 412-421
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.799 alpha = 90.0
b = 4.799 beta = 90.0
c = 15.792 gamma = 120.0
Unit cell volume (cub. angs.) = 314.97
Molar volume ( cub.cm/mol.) = 63.24
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 1.0 Ca = 1.00
2 0.0 0.0 0.5 0.66 Fe = 0.6 , Mg = 0.4
3 0.0 0.0 0.2441 0.89 C = 1.00
4 0.252 0.971 0.2453 1.04 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 0.2441
4 4 0.252 0.971 0.2453
5 4 0.029 0.281 0.2453
6 4 0.719 0.748 0.2453
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 0.5774
12 3 0.3333 0.6667 0.9108
13 4 0.6957 0.6143 0.5786
14 4 0.0523 0.4147 0.912
15 4 0.3857 0.0813 0.5786
16 4 0.5853 0.6377 0.912
17 4 0.9187 0.3043 0.5786
18 4 0.3623 0.9476 0.912
19 3 0.0 0.0 0.7559
20 4 0.748 0.029 0.7547
21 4 0.971 0.719 0.7547
22 4 0.281 0.252 0.7547
23 3 0.3333 0.6667 0.4226
24 3 0.6667 0.3333 0.0892
25 4 0.3043 0.3857 0.4214
26 4 0.9477 0.5853 0.088
27 4 0.6143 0.9187 0.4214
28 4 0.4147 0.3623 0.088
29 4 0.0813 0.6957 0.4214
30 4 0.6377 0.0524 0.088
X-ray density (g/cm cub.) = 3.21
MU (1/cm) = 290.973 Mass attenuation coefficient (cm**2/g) = 90.511
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 6
2.3359 4
2.3359 4
2.3359 4
2.3359 4
2.3359 4
2.3359 4
2 Fe ,Mg 2.592 6
2.097 4
2.097 4
2.097 4
2.097 4
2.097 4
2.097 4
3 C 1.872 3
1.2847 4
1.2847 4
1.2847 4
4 O 3.264 10
3.2512 4
2.2249 4
2.9269 4
3.2512 4
2.9269 4
2.2249 4
3.0038 4
2.9729 4
3.0109 4
3.0038 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 8.414 16.829 0.095 90.46 2 15.5 43.5
2 1 0 1 11.049 22.098 0.124 51.55 6 7.0 15.1
3 1 0 -2 12.09 24.18 0.136 42.71 6 41.0 434.6
4 1 0 4 15.611 31.222 0.175 24.82 6 141.7 3013.1
5 0 0 6 17.017 34.034 0.19 20.6 2 33.0 45.1
6 1 0 -5 17.837 35.675 0.199 18.58 6 12.8 18.4
7 1 1 0 18.724 37.449 0.208 16.7 6 67.1 454.6
8 1 1 -3 20.658 41.317 0.229 13.43 6 62.8 320.6
9 1 1 3 20.658 41.317 0.229 13.43 6 61.8 310.3
10 2 0 -1 21.955 43.909 0.243 11.72 6 18.1 23.2
11 2 0 2 22.538 45.077 0.249 11.04 6 86.3 497.3
12 1 0 7 22.861 45.722 0.252 10.7 6 5.1 1.7
13 2 0 -4 24.765 49.529 0.272 8.92 6 61.6 204.6
14 1 0 -8 25.594 51.188 0.28 8.28 6 103.3 533.9
15 1 1 -6 25.747 51.494 0.282 8.16 6 94.1 437.0
16 1 1 6 25.747 51.494 0.282 8.16 6 75.9 284.8
17 0 0 9 26.039 52.079 0.285 7.96 2 21.7 7.6
18 2 0 5 26.341 52.682 0.288 7.75 6 19.4 17.6
19 1 2 -1 29.524 59.047 0.32 5.98 6 27.0 26.4
20 2 1 1 29.524 59.047 0.32 5.98 6 42.6 65.8
21 1 2 2 29.998 59.996 0.325 5.77 6 55.7 108.3
22 2 1 -2 29.998 59.996 0.325 5.77 6 77.2 207.9
23 2 0 -7 30.263 60.525 0.327 5.66 6 15.4 8.1
24 1 0 10 31.452 62.905 0.339 5.2 6 35.1 38.8
25 1 2 -4 31.854 63.707 0.343 5.06 6 65.1 129.4
26 2 1 4 31.854 63.707 0.343 5.06 6 56.3 97.0
27 2 0 8 32.562 65.124 0.349 4.82 6 56.9 94.3
28 1 1 -9 32.946 65.891 0.353 4.7 6 33.9 32.6
29 1 1 9 32.946 65.891 0.353 4.7 6 41.8 49.8
30 1 2 5 33.207 66.413 0.355 4.62 6 25.6 18.3
31 2 1 -5 33.207 66.413 0.355 4.62 6 31.9 28.4
32 3 0 0 33.781 67.562 0.361 4.46 6 96.1 249.0
33 1 0 -11 34.587 69.173 0.368 4.25 6 14.1 5.1
34 3 0 -3 35.096 70.192 0.373 4.12 6 11.5 3.3
35 3 0 3 35.096 70.192 0.373 4.12 6 0.6 0.0
36 0 0 12 35.826 71.651 0.38 3.96 2 112.8 101.5
37 1 2 -7 36.693 73.385 0.388 3.78 6 25.6 15.0
38 2 1 7 36.693 73.385 0.388 3.78 6 29.7 20.1
39 2 0 -10 37.78 75.56 0.398 3.58 6 62.1 83.5
40 1 2 8 38.805 77.61 0.407 3.42 6 62.8 81.5
41 2 1 -8 38.805 77.61 0.407 3.42 6 38.6 30.7
42 3 0 -6 38.927 77.855 0.408 3.4 6 21.9 9.9
43 3 0 6 38.927 77.855 0.408 3.4 6 20.0 8.3
44 2 2 0 39.944 79.887 0.417 3.26 6 49.8 49.0
45 2 0 11 40.703 81.406 0.423 3.17 6 8.6 1.4
46 2 2 -3 41.185 82.371 0.427 3.12 6 8.8 1.5
47 2 2 3 41.185 82.371 0.427 3.12 6 12.4 2.9
48 1 0 13 41.348 82.695 0.429 3.1 6 4.2 0.3
49 1 1 -12 41.88 83.76 0.433 3.05 6 32.1 19.0
50 1 1 12 41.88 83.76 0.433 3.05 6 52.4 50.7
51 1 3 1 42.069 84.138 0.435 3.03 6 0.8 0.0
52 3 1 -1 42.069 84.138 0.435 3.03 6 12.4 2.8
53 1 3 -2 42.48 84.96 0.438 3.0 6 9.6 1.7
54 3 1 2 42.48 84.96 0.438 3.0 6 39.6 28.5
55 1 2 -10 43.76 87.521 0.449 2.9 6 47.4 39.3
56 2 1 10 43.76 87.521 0.449 2.9 6 45.4 36.2
57 1 3 4 44.119 88.238 0.452 2.88 6 83.6 121.6
58 3 1 -4 44.119 88.238 0.452 2.88 6 57.1 56.7
59 2 2 -6 44.877 89.754 0.458 2.83 6 45.1 34.9
60 2 2 6 44.877 89.754 0.458 2.83 6 48.5 40.4
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 8.414 16.829 5.264 43.5 1.4 1.5 5.6
2 1 0 2 12.09 24.18 3.67772 434.6 14.4 14.5 5.6
3 1 0 4 15.611 31.222 2.86238 3013.1 100.0 100.0 5.6
4 0 0 6 17.017 34.034 2.632 45.1 1.5 1.5 5.7
5 1 1 0 18.724 37.449 2.3995 454.6 15.1 15.0 5.7
6 1 1 3 20.658 41.317 2.18336 630.8 20.9 20.7 5.7
7 2 0 2 22.538 45.077 2.0096 497.3 16.5 16.3 5.7
8 2 0 4 24.765 49.529 1.83886 204.6 6.8 6.7 5.7
9 1 0 8 25.594 51.188 1.78309 533.9 17.7 17.4 5.8
10 1 1 6 25.747 51.494 1.77321 721.8 24.0 23.5 5.8
11 2 1 1 29.524 59.047 1.56313 92.2 3.1 3.0 5.8
12 2 1 2 29.998 59.996 1.54065 316.2 10.5 10.2 5.8
13 1 0 10 31.452 62.905 1.47622 38.8 1.3 1.2 5.9
14 1 2 4 31.854 63.707 1.45955 226.4 7.5 7.2 5.9
15 2 0 8 32.562 65.124 1.43119 94.3 3.1 3.0 5.9
16 1 1 9 32.946 65.891 1.41637 82.4 2.7 2.6 5.9
17 2 1 5 33.207 66.413 1.40649 46.7 1.6 1.5 5.9
18 3 0 0 33.781 67.562 1.38535 249.0 8.3 7.9 5.9
19 0 0 12 35.826 71.651 1.316 101.5 3.4 3.2 5.9
20 2 1 7 36.693 73.385 1.28912 35.1 1.2 1.1 6.0
21 2 0 10 37.78 75.56 1.25733 83.5 2.8 2.6 6.0
22 1 2 8 38.805 77.61 1.22916 112.2 3.7 3.5 6.0
23 2 2 0 39.944 79.887 1.19975 49.0 1.6 1.5 6.0
24 1 1 12 41.88 83.76 1.15386 69.8 2.3 2.1 6.1
25 1 2 10 43.76 87.521 1.1137 75.5 2.5 2.3 6.2
26 1 3 4 44.119 88.238 1.10649 178.3 5.9 5.4 6.2
27 2 2 6 44.877 89.754 1.09168 75.3 2.5 2.3 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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