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
17, t-calcite, at 556'C, 101 kPa, g-calcite
CaCO(3)
Hexagonal R 3(-)c Z = 6
R3(-)c
4 .4 .12
Ref.Str.:
Antao S.M., Hassan I. (2010)
* Canad. Mineral., 48, 1225-1236
R: from Cuenca, Spain. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.9769 alpha = 90.0
b = 4.9769 beta = 90.0
c = 17.3479 gamma = 120.0
Unit cell volume (cub. angs.) = 372.13
Molar volume ( cub.cm/mol.) = 37.36
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 0.2515 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 0.2515 0.0 0.25
4 3 0.0 0.2515 0.25
5 3 0.7485 0.7485 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 0.5848 0.5833
11 3 0.0818 0.4152 0.9167
12 3 0.4152 0.0818 0.5833
13 3 0.5848 0.6667 0.9167
14 3 0.9182 0.3333 0.5833
15 3 0.3333 0.9182 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.2515 0.2515 0.75
19 3 0.0 0.7485 0.75
20 3 0.7485 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 0.0818 0.0833
26 3 0.0818 0.6667 0.4167
27 3 0.4152 0.3333 0.0833
28 3 0.5848 0.9182 0.4167
29 3 0.9182 0.5848 0.0833
30 3 0.3333 0.4152 0.4167
X-ray density (g/cm cub.) = 2.68
MU (1/cm) = 190.035 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
2.3841 3
2.3841 3
2.3841 3
2.384 3
2.384 3
2.384 3
2 C 1.872 3
1.2517 3
1.2516 3
1.2517 3
3 O 3.264 4
2.1679 3
2.1679 3
3.2285 3
3.2287 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 11.511 23.023 0.13 47.33 6 32.1 210.9
2 1 0 4 14.593 29.187 0.164 28.68 6 156.0 3024.0
3 0 0 6 15.451 30.902 0.173 25.38 2 41.6 63.4
4 1 1 0 18.032 36.063 0.201 18.15 6 74.8 439.9
5 1 1 3 19.693 39.387 0.219 14.94 12 64.9 545.4
6 2 0 2 21.611 43.221 0.239 12.14 6 93.5 459.6
7 1 0 -8 23.431 46.861 0.258 10.12 6 124.0 674.2
8 2 0 -4 23.523 47.047 0.259 10.03 6 67.6 198.8
9 1 1 6 24.104 48.209 0.265 9.49 12 89.2 653.8
10 2 1 1 28.354 56.707 0.308 6.56 12 47.9 130.5
11 1 0 10 28.596 57.193 0.311 6.43 6 32.9 30.2
12 2 1 -2 28.757 57.515 0.312 6.35 12 79.8 350.3
13 2 0 8 30.26 60.519 0.327 5.66 6 60.0 88.4
14 2 1 4 30.337 60.675 0.328 5.63 12 60.4 177.8
15 1 1 9 30.363 60.726 0.328 5.62 12 45.9 102.5
16 2 1 -5 31.491 62.981 0.339 5.18 12 43.5 85.1
17 0 0 12 32.196 64.393 0.346 4.94 2 144.3 148.5
18 3 0 0 32.421 64.843 0.348 4.87 6 102.0 219.2
19 2 1 7 34.461 68.921 0.367 4.28 12 39.9 59.2
20 2 0 -10 34.751 69.501 0.37 4.21 6 71.0 91.9
21 2 1 -8 36.256 72.512 0.384 3.87 12 55.3 102.6
22 3 0 -6 36.776 73.552 0.389 3.76 6 29.4 14.1
23 3 0 6 36.776 73.552 0.389 3.76 6 29.4 14.1
24 1 1 12 38.04 76.08 0.4 3.54 12 53.4 87.4
25 2 2 0 38.249 76.499 0.402 3.5 6 53.6 43.6
26 2 2 3 39.291 78.581 0.411 3.35 12 1.3 0.1
27 3 1 -1 40.233 80.465 0.419 3.23 12 0.6 0.0
28 1 0 -14 40.301 80.603 0.42 3.22 6 29.9 12.5
29 2 1 10 40.439 80.877 0.421 3.2 12 63.9 113.2
30 3 1 2 40.576 81.152 0.422 3.19 12 29.2 23.5
31 3 1 -4 41.943 83.886 0.434 3.04 12 85.3 191.9
32 2 2 6 42.374 84.749 0.437 3.0 12 62.3 101.1
33 2 1 -11 42.828 85.656 0.441 2.97 12 32.6 27.3
34 3 1 5 42.964 85.928 0.442 2.96 12 0.6 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 11.511 23.023 3.85986 210.9 7.0 7.0 5.6
2 1 0 4 14.593 29.187 3.05717 3024.0 100.0 100.0 5.6
3 0 0 6 15.451 30.902 2.89132 63.4 2.1 2.1 5.6
4 1 1 0 18.032 36.063 2.48845 439.9 14.5 14.5 5.7
5 1 1 3 19.693 39.387 2.28579 545.4 18.0 17.9 5.7
6 2 0 2 21.611 43.221 2.09148 459.6 15.2 15.0 5.7
7 1 0 8 23.431 46.861 1.93713 674.2 22.3 21.9 5.7
8 2 0 4 23.523 47.047 1.92993 198.8 6.6 6.5 5.7
9 1 1 6 24.104 48.209 1.88609 653.8 21.6 21.2 5.7
10 2 1 1 28.354 56.707 1.62194 130.5 4.3 4.2 5.8
11 2 1 2 28.757 57.515 1.60108 350.3 11.6 11.2 5.8
12 2 0 8 30.26 60.519 1.52858 88.4 2.9 2.8 5.8
13 2 1 4 30.337 60.675 1.52504 280.4 9.3 9.0 5.8
14 2 1 5 31.491 62.981 1.47462 85.1 2.8 2.7 5.9
15 0 0 12 32.196 64.393 1.44566 148.5 4.9 4.7 5.9
16 3 0 0 32.421 64.843 1.43671 219.2 7.2 7.0 5.9
17 2 1 7 34.461 68.921 1.3613 59.2 2.0 1.9 5.9
18 2 0 10 34.751 69.501 1.35135 91.9 3.0 2.9 5.9
19 2 1 8 36.256 72.512 1.30248 102.6 3.4 3.2 5.9
20 1 1 12 38.04 76.08 1.25003 87.4 2.9 2.7 6.0
21 2 2 0 38.249 76.499 1.24423 43.6 1.4 1.4 6.0
22 2 1 10 40.439 80.877 1.18754 113.2 3.7 3.5 6.1
23 3 1 4 41.943 83.886 1.15244 191.9 6.3 5.9 6.1
24 2 2 6 42.374 84.749 1.14289 101.1 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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