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
8, at 800'C, g-calcite
CaCO(3)
Hexagonal R 3(-)c Z = 6
R =0.059 NR =517
10 .8 .1990
Ref.Str.:
Markgraf S.A., Reeder R.J. (1985)
* Amer. Mineral., 70, 590-600
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.976 alpha = 90.0
b = 4.976 beta = 90.0
c = 17.488 gamma = 120.0
Unit cell volume (cub. angs.) = 375.0
Molar volume ( cub.cm/mol.) = 37.65
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 0.253 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 0.253 0.0 0.25
4 3 0.0 0.253 0.25
5 3 0.747 0.747 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 0.5863 0.5833
11 3 0.0803 0.4137 0.9167
12 3 0.4137 0.0803 0.5833
13 3 0.5863 0.6667 0.9167
14 3 0.9197 0.3333 0.5833
15 3 0.3333 0.9196 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.253 0.253 0.75
19 3 0.0 0.747 0.75
20 3 0.747 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 0.0803 0.0833
26 3 0.0803 0.6667 0.4167
27 3 0.4137 0.3333 0.0833
28 3 0.5863 0.9197 0.4167
29 3 0.9197 0.5863 0.0833
30 3 0.3333 0.4137 0.4167
X-ray density (g/cm cub.) = 2.66
MU (1/cm) = 188.581 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
2.3871 3
2.3871 3
2.3871 3
2.387 3
2.387 3
2.387 3
2 C 1.872 3
1.2589 3
1.2589 3
1.2589 3
3 O 3.264 4
2.1805 3
2.1805 3
3.2494 3
3.2496 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 11.495 22.989 0.129 47.48 6 32.8 218.5
2 1 0 4 14.536 29.071 0.163 28.93 6 155.5 2984.9
3 0 0 6 15.324 30.648 0.172 25.83 2 41.9 64.5
4 1 1 0 18.035 36.07 0.201 18.14 6 74.2 425.8
5 1 1 3 19.671 39.342 0.219 14.98 12 65.6 549.2
6 2 0 2 21.604 43.208 0.239 12.15 6 93.5 452.7
7 1 0 -8 23.273 46.546 0.256 10.27 6 124.0 673.8
8 2 0 -4 23.488 46.975 0.259 10.06 6 67.7 196.9
9 1 1 6 24.02 48.04 0.264 9.56 12 89.9 658.8
10 2 1 1 28.357 56.714 0.308 6.55 12 47.4 125.8
11 1 0 10 28.382 56.764 0.309 6.54 6 33.4 31.2
12 2 1 -2 28.754 57.508 0.312 6.35 12 79.3 341.1
13 2 0 8 30.13 60.26 0.326 5.72 6 60.2 88.3
14 1 1 9 30.198 60.396 0.326 5.69 12 46.5 105.2
15 2 1 4 30.31 60.619 0.328 5.64 12 60.8 178.2
16 2 1 -5 31.445 62.891 0.339 5.2 12 43.1 82.6
17 0 0 12 31.908 63.816 0.343 5.04 2 145.3 151.2
18 3 0 0 32.428 64.856 0.348 4.86 6 103.2 220.8
19 2 1 7 34.371 68.742 0.366 4.3 12 39.6 57.7
20 2 0 -10 34.561 69.122 0.368 4.25 6 71.2 92.1
21 2 1 -8 36.14 72.28 0.383 3.89 12 55.8 103.3
22 3 0 -6 36.714 73.429 0.388 3.77 6 28.3 12.9
23 3 0 6 36.714 73.429 0.388 3.77 6 28.3 12.9
24 1 1 12 37.774 75.549 0.398 3.58 12 53.2 86.6
25 2 2 0 38.257 76.515 0.402 3.5 6 53.6 42.9
26 2 2 3 39.282 78.564 0.411 3.35 12 2.7 0.2
27 1 0 -14 39.943 79.887 0.417 3.26 6 30.3 12.8
28 3 1 -1 40.239 80.479 0.419 3.23 12 1.3 0.0
29 2 1 10 40.261 80.521 0.42 3.22 12 63.7 111.7
30 3 1 2 40.577 81.154 0.422 3.19 12 28.9 22.7
31 3 1 -4 41.923 83.846 0.434 3.05 12 85.6 190.5
32 2 2 6 42.317 84.635 0.437 3.01 12 62.4 99.9
33 2 1 -11 42.614 85.228 0.439 2.98 12 32.4 26.7
34 3 1 5 42.927 85.855 0.442 2.96 12 1.2 0.0
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 11.495 22.989 3.86541 218.5 7.3 7.4 5.6
2 1 0 4 14.536 29.071 3.06908 2984.9 100.0 100.0 5.6
3 0 0 6 15.324 30.648 2.91467 64.5 2.2 2.2 5.6
4 1 1 0 18.035 36.07 2.488 425.8 14.3 14.2 5.7
5 1 1 3 19.671 39.342 2.28829 549.2 18.4 18.2 5.7
6 2 0 2 21.604 43.208 2.09209 452.7 15.2 15.0 5.7
7 1 0 8 23.273 46.546 1.94952 673.8 22.6 22.2 5.7
8 2 0 4 23.488 46.975 1.9327 196.9 6.6 6.5 5.7
9 1 1 6 24.02 48.04 1.89233 658.8 22.1 21.7 5.7
10 2 1 1 28.357 56.714 1.62176 157.1 5.3 5.1 5.8
11 2 1 2 28.754 57.508 1.60124 341.1 11.4 11.1 5.8
12 2 0 8 30.13 60.26 1.53454 88.3 3.0 2.9 5.8
13 1 1 9 30.198 60.396 1.53141 105.2 3.5 3.4 5.8
14 2 1 4 30.31 60.619 1.5263 178.2 6.0 5.8 5.8
15 2 1 5 31.445 62.891 1.47653 82.6 2.8 2.7 5.9
16 0 0 12 31.908 63.816 1.45733 151.2 5.1 4.9 5.9
17 3 0 0 32.428 64.856 1.43645 220.8 7.4 7.1 5.9
18 2 1 7 34.371 68.742 1.36442 57.7 1.9 1.8 5.9
19 2 0 10 34.561 69.122 1.35784 92.1 3.1 2.9 5.9
20 2 1 8 36.14 72.28 1.30609 103.3 3.5 3.3 5.9
21 1 1 12 37.774 75.549 1.25749 86.6 2.9 2.7 6.0
22 2 2 0 38.257 76.515 1.244 42.9 1.4 1.3 6.0
23 2 1 10 40.261 80.521 1.19189 111.7 3.7 3.5 6.1
24 3 1 4 41.923 83.846 1.15289 190.5 6.4 5.9 6.1
25 2 2 6 42.317 84.635 1.14415 99.9 3.3 3.1 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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