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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CALCITE
1, g-calcite
CaCO(3)
Hexagonal R 3(-)c Z = 6
R =0.02 NR =340
20 .12 .1989
Ref.Str.:
H. Effenberger, K. Mereiter, I. Zemann (1981)
* Z. Kristallogr., 156, 233-243
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.9896 alpha = 90.0
b = 4.9896 beta = 90.0
c = 17.061 gamma = 120.0
Unit cell volume (cub. angs.) = 367.85
Molar volume ( cub.cm/mol.) = 36.93
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 0.25 0.0 C = 1.00
3 0.2768 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 0.2768 0.0 0.25
4 3 0.0 0.2768 0.25
5 3 0.7232 0.7232 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 0.6101 0.5833
11 3 0.0565 0.3898 0.9167
12 3 0.3899 0.0565 0.5833
13 3 0.6101 0.6667 0.9167
14 3 0.9435 0.3333 0.5833
15 3 0.3333 0.9435 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.2768 0.2768 0.75
19 3 0.0 0.7232 0.75
20 3 0.7232 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 0.0565 0.0833
26 3 0.0565 0.6667 0.4167
27 3 0.3899 0.3333 0.0833
28 3 0.6101 0.9435 0.4167
29 3 0.9435 0.6101 0.0833
30 3 0.3333 0.3899 0.4167
X-ray density (g/cm cub.) = 2.71
MU (1/cm) = 192.248 Mass attenuation coefficient (cm**2/g) = 70.939
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 6
2.3101 3
2.3101 3
2.3101 3
2.31 3
2.31 3
2.31 3
2 C 1.872 3
1.3812 3
1.3812 3
1.3812 3
3 O 3.264 8
3.1534 3
2.3923 3
3.1535 3
3.1534 3
3.1535 3
2.3923 3
3.1986 3
3.1988 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 11.527 23.053 0.13 47.2 6 45.1 425.4
2 1 0 4 14.7 29.399 0.165 28.24 6 143.6 2584.1
3 0 0 6 15.717 31.435 0.176 24.46 2 40.9 60.5
4 1 1 0 17.984 35.968 0.2 18.25 6 66.0 352.7
5 1 1 3 19.704 39.407 0.219 14.92 12 74.0 724.7
6 2 0 2 21.579 43.157 0.239 12.18 6 90.1 438.9
7 2 0 -4 23.556 47.113 0.259 9.99 6 70.8 222.0
8 1 0 -8 23.752 47.504 0.261 9.81 6 114.1 566.4
9 1 1 6 24.252 48.503 0.267 9.35 12 96.1 766.2
10 2 1 1 28.28 56.561 0.308 6.59 12 37.1 80.5
11 2 1 -2 28.698 57.396 0.312 6.38 12 71.4 288.6
12 1 0 10 29.039 58.078 0.315 6.21 6 40.3 44.8
13 2 1 4 30.333 60.666 0.328 5.63 12 68.4 233.9
14 2 0 8 30.498 60.996 0.329 5.57 6 62.3 95.9
15 1 1 9 30.686 61.372 0.331 5.49 12 51.8 130.7
16 2 1 -5 31.525 63.05 0.339 5.17 12 33.6 51.7
17 3 0 0 32.329 64.658 0.347 4.9 6 121.7 321.6
18 0 0 12 32.805 65.61 0.352 4.74 2 142.2 141.8
19 2 1 7 34.592 69.184 0.369 4.24 12 30.7 35.6
20 2 0 -10 35.119 70.238 0.373 4.12 6 68.3 85.1
21 2 1 -8 36.445 72.889 0.386 3.83 12 62.0 130.3
22 3 0 -6 36.832 73.665 0.389 3.75 6 12.1 2.4
23 3 0 6 36.832 73.665 0.389 3.75 6 12.1 2.4
24 2 2 0 38.134 76.269 0.401 3.52 6 51.7 41.8
25 1 1 12 38.578 77.157 0.405 3.45 12 48.4 71.6
26 2 2 3 39.212 78.424 0.41 3.36 12 22.9 15.7
27 3 1 -1 40.114 80.227 0.418 3.24 12 9.0 2.3
28 3 1 2 40.469 80.938 0.421 3.2 12 27.9 22.0
29 2 1 10 40.76 81.521 0.424 3.16 12 57.5 92.7
30 1 0 -14 41.051 82.103 0.426 3.13 6 35.1 17.2
31 3 1 -4 41.883 83.766 0.433 3.05 12 86.7 203.3
32 2 2 6 42.401 84.802 0.438 3.0 12 64.0 109.2
33 3 1 5 42.939 85.877 0.442 2.96 12 8.4 1.9
34 2 1 -11 43.227 86.455 0.445 2.94 12 24.9 16.2
35 3 1 -7 45.743 91.487 0.465 2.8 12 8.0 1.6
36 4 0 -2 45.95 91.9 0.467 2.79 6 4.2 0.2
37 2 0 14 46.527 93.053 0.471 2.77 6 57.1 40.0
38 4 0 4 47.354 94.708 0.477 2.75 6 102.8 128.7
39 3 1 8 47.498 94.997 0.479 2.74 12 80.6 157.9
40 2 2 9 47.664 95.328 0.48 2.74 12 19.3 9.0
41 1 0 16 48.077 96.155 0.483 2.73 6 73.6 65.7
42 1 1 15 48.098 96.196 0.483 2.73 12 34.3 28.5
43 2 1 13 48.846 97.692 0.489 2.73 12 22.5 12.2
44 3 0 -12 49.575 99.151 0.494 2.73 6 91.4 101.1
45 3 0 12 49.575 99.151 0.494 2.73 6 91.4 101.1
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 11.527 23.053 3.85478 425.4 16.5 16.5 5.6
2 1 0 4 14.7 29.399 3.03555 2584.1 100.0 100.0 5.6
3 0 0 6 15.717 31.435 2.8435 60.5 2.3 2.3 5.6
4 1 1 0 17.984 35.968 2.4948 352.7 13.6 13.6 5.7
5 1 1 3 19.704 39.407 2.28463 724.7 28.0 27.8 5.7
6 2 0 2 21.579 43.157 2.09443 438.9 17.0 16.8 5.7
7 2 0 4 23.556 47.113 1.92739 222.0 8.6 8.4 5.7
8 1 0 8 23.752 47.504 1.9124 566.4 21.9 21.5 5.7
9 1 1 6 24.252 48.503 1.87532 766.2 29.7 29.1 5.7
10 2 1 1 28.28 56.561 1.6258 80.5 3.1 3.0 5.8
11 2 1 2 28.698 57.396 1.60409 288.6 11.2 10.8 5.8
12 1 0 10 29.039 58.078 1.58689 44.8 1.7 1.7 5.8
13 2 1 4 30.333 60.666 1.52524 233.9 9.0 8.7 5.8
14 2 0 8 30.498 60.996 1.51777 95.9 3.7 3.6 5.8
15 1 1 9 30.686 61.372 1.50937 130.7 5.1 4.9 5.8
16 2 1 5 31.525 63.05 1.47317 51.7 2.0 1.9 5.9
17 3 0 0 32.329 64.658 1.44037 321.6 12.4 11.9 5.9
18 0 0 12 32.805 65.61 1.42175 141.8 5.5 5.3 5.9
19 2 1 7 34.592 69.184 1.35677 35.6 1.4 1.3 5.9
20 2 0 10 35.119 70.238 1.33897 85.1 3.3 3.1 5.9
21 2 1 8 36.445 72.889 1.29666 130.3 5.0 4.8 6.0
22 2 2 0 38.134 76.269 1.2474 41.8 1.6 1.5 6.0
23 1 1 12 38.578 77.157 1.23525 71.6 2.8 2.6 6.0
24 2 1 10 40.76 81.521 1.17979 92.7 3.6 3.3 6.1
25 3 1 4 41.883 83.766 1.15378 203.3 7.9 7.3 6.1
26 2 2 6 42.401 84.802 1.14232 109.2 4.2 3.9 6.1
27 2 0 14 46.527 93.053 1.06144 40.0 1.5 1.4 6.3
28 4 0 4 47.354 94.708 1.04721 128.7 5.0 4.5 6.3
29 3 1 8 47.498 94.997 1.04479 157.9 6.1 5.5 6.3
30 1 0 16 48.077 96.155 1.03526 94.1 3.6 3.2 6.3
31 3 0 12 49.575 99.151 1.01185 202.1 7.8 6.9 6.4
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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