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
15, t-calcite, at 297'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 = 4.98 alpha = 90.0
b = 4.98 beta = 90.0
c = 17.192 gamma = 120.0
Unit cell volume (cub. angs.) = 369.25
Molar volume ( cub.cm/mol.) = 37.07
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 0.261 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 0.261 0.0 0.25
4 3 0.0 0.261 0.25
5 3 0.739 0.739 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 0.5943 0.5833
11 3 0.0723 0.4057 0.9167
12 3 0.4057 0.0723 0.5833
13 3 0.5943 0.6667 0.9167
14 3 0.9277 0.3333 0.5833
15 3 0.3333 0.9276 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.261 0.261 0.75
19 3 0.0 0.739 0.75
20 3 0.739 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 0.0723 0.0833
26 3 0.0723 0.6667 0.4167
27 3 0.4057 0.3333 0.0833
28 3 0.5943 0.9277 0.4167
29 3 0.9277 0.5943 0.0833
30 3 0.3333 0.4057 0.4167
X-ray density (g/cm cub.) = 2.7
MU (1/cm) = 191.519 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
2.3529 3
2.353 3
2.3529 3
2.3528 3
2.3528 3
2.3528 3
2 C 1.872 3
1.2998 3
1.2997 3
1.2998 3
3 O 3.264 8
3.2326 3
2.2512 3
3.2327 3
3.2327 3
3.2327 3
2.2512 3
3.2075 3
3.2077 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 37.0 283.9
2 1 0 4 14.656 29.312 0.164 28.42 6 151.2 2861.0
3 0 0 6 15.595 31.189 0.174 24.88 2 41.2 62.0
4 1 1 0 18.02 36.04 0.201 18.17 6 71.1 404.1
5 1 1 3 19.712 39.424 0.219 14.91 12 68.5 616.4
6 2 0 2 21.609 43.218 0.239 12.14 6 92.9 461.2
7 2 0 -4 23.556 47.112 0.259 9.99 6 68.1 204.2
8 1 0 -8 23.608 47.215 0.26 9.94 6 120.1 631.3
9 1 1 6 24.195 48.389 0.266 9.41 12 92.1 701.5
10 2 1 1 28.337 56.674 0.308 6.56 12 44.5 114.5
11 2 1 -2 28.748 57.496 0.312 6.35 12 76.8 329.5
12 1 0 10 28.838 57.676 0.313 6.31 6 35.7 35.5
13 2 1 4 30.357 60.714 0.328 5.62 12 63.2 197.9
14 2 0 8 30.4 60.8 0.328 5.61 6 60.3 89.7
15 1 1 9 30.546 61.092 0.33 5.55 12 48.2 113.5
16 2 1 -5 31.531 63.061 0.339 5.17 12 40.3 74.1
17 3 0 0 32.399 64.798 0.348 4.87 6 109.6 257.6
18 0 0 12 32.524 65.048 0.349 4.83 2 143.2 145.3
19 2 1 7 34.552 69.103 0.368 4.25 12 37.0 51.2
20 2 0 -10 34.96 69.921 0.372 4.15 6 70.3 90.5
21 2 1 -8 36.377 72.755 0.385 3.84 12 57.7 112.5
22 3 0 -6 36.832 73.663 0.389 3.75 6 22.7 8.5
23 3 0 6 36.832 73.663 0.389 3.75 6 22.7 8.5
24 2 2 0 38.221 76.442 0.402 3.51 6 53.3 43.8
25 1 1 12 38.338 76.676 0.403 3.49 12 51.2 80.6
26 2 2 3 39.282 78.563 0.411 3.35 12 9.8 2.8
27 3 1 -1 40.205 80.409 0.419 3.23 12 4.4 0.6
28 3 1 2 40.554 81.108 0.422 3.19 12 27.8 21.7
29 2 1 10 40.631 81.262 0.423 3.18 12 61.5 105.8
30 1 0 -14 40.707 81.415 0.423 3.17 6 31.9 14.2
31 3 1 -4 41.946 83.893 0.434 3.04 12 86.7 201.1
32 2 2 6 42.421 84.843 0.438 3.0 12 62.6 103.4
33 3 1 5 42.986 85.971 0.443 2.96 12 4.2 0.5
34 2 1 -11 43.062 86.123 0.443 2.95 12 30.1 23.5
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 3.85483 283.9 9.9 10.0 5.6
2 1 0 4 14.656 29.312 3.04437 2861.0 100.0 100.0 5.6
3 0 0 6 15.595 31.189 2.86533 62.0 2.2 2.2 5.6
4 1 1 0 18.02 36.04 2.49 404.1 14.1 14.0 5.7
5 1 1 3 19.712 39.424 2.28374 616.4 21.5 21.3 5.7
6 2 0 2 21.609 43.218 2.09159 461.2 16.1 15.9 5.7
7 2 0 4 23.556 47.112 1.92742 204.2 7.1 7.0 5.7
8 1 0 8 23.608 47.215 1.92344 631.3 22.1 21.7 5.7
9 1 1 6 24.195 48.389 1.87949 701.5 24.5 24.1 5.7
10 2 1 1 28.337 56.674 1.62281 114.5 4.0 3.9 5.8
11 2 1 2 28.748 57.496 1.60155 329.5 11.5 11.2 5.8
12 1 0 10 28.838 57.676 1.59699 35.5 1.2 1.2 5.8
13 2 1 4 30.357 60.714 1.52415 197.9 6.9 6.7 5.8
14 2 0 8 30.4 60.8 1.52218 89.7 3.1 3.0 5.8
15 1 1 9 30.546 61.092 1.51561 113.5 4.0 3.8 5.8
16 2 1 5 31.531 63.061 1.47294 74.1 2.6 2.5 5.9
17 3 0 0 32.399 64.798 1.4376 257.6 9.0 8.6 5.9
18 0 0 12 32.524 65.048 1.43267 145.3 5.1 4.9 5.9
19 2 1 7 34.552 69.103 1.35816 51.2 1.8 1.7 5.9
20 2 0 10 34.96 69.921 1.34427 90.5 3.2 3.0 5.9
21 2 1 8 36.377 72.755 1.29873 112.5 3.9 3.7 6.0
22 2 2 0 38.221 76.442 1.245 43.8 1.5 1.4 6.0
23 1 1 12 38.338 76.676 1.24179 80.6 2.8 2.6 6.0
24 2 1 10 40.631 81.262 1.1829 105.8 3.7 3.4 6.1
25 3 1 4 41.946 83.893 1.15236 201.1 7.0 6.5 6.1
26 2 2 6 42.421 84.843 1.14187 103.4 3.6 3.3 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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