Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
CALCITE
20, t-calcite, Fe-analogue
(Ca,Fe)CO(3)
Hexagonal R 3(-)c Z = 6
R3(-)c
12 .5 .17
Ref.Str.:
Graf D.L. (1961)
* Amer. Mineral., 46, 1283-1316
L: $Ca0.5 Fe0.5 C1 O3$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.8835 alpha = 90.0
b = 4.8835 beta = 90.0
c = 16.218 gamma = 120.0
Unit cell volume (cub. angs.) = 334.96
Molar volume ( cub.cm/mol.) = 33.63
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 = 0.5 , Fe = 0.5
2 0.0 0.0 0.25 0.0 C = 1.00
3 0.2657 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 0.2657 0.0 0.25
4 3 0.0 0.2657 0.25
5 3 0.7343 0.7343 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 0.599 0.5833
11 3 0.0676 0.401 0.9167
12 3 0.401 0.0676 0.5833
13 3 0.599 0.6667 0.9167
14 3 0.9324 0.3333 0.5833
15 3 0.3333 0.9323 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.2657 0.2657 0.75
19 3 0.0 0.7343 0.75
20 3 0.7343 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 0.0676 0.0833
26 3 0.0676 0.6667 0.4167
27 3 0.401 0.3333 0.0833
28 3 0.599 0.9324 0.4167
29 3 0.9324 0.599 0.0833
30 3 0.3333 0.401 0.4167
X-ray density (g/cm cub.) = 3.21
MU (1/cm) = 216.571 Mass attenuation coefficient (cm**2/g) = 67.456
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Fe 2.88 6
2.2635 3
2.2635 3
2.2635 3
2.2634 3
2.2634 3
2.2634 3
2 C 1.872 3
1.2975 3
1.2975 3
1.2975 3
3 O 3.264 12
3.1448 3
2.2474 3
3.1448 3
3.1448 3
3.1448 3
2.2474 3
3.2562 3
3.0523 3
3.0524 3
3.2561 3
3.2563 3
3.2561 3
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 -2 13.8 27.6 0.133 32.31 6 56.0 542.4
2 1 0 4 17.795 35.59 0.171 18.68 6 161.9 2620.0
3 0 0 6 19.324 38.648 0.185 15.58 2 22.6 14.2
4 1 1 0 21.489 42.978 0.205 12.3 6 84.0 463.7
5 1 1 3 23.7 47.401 0.225 9.86 12 68.4 492.6
6 2 0 2 25.921 51.842 0.244 8.04 6 105.2 475.4
7 2 0 -4 28.494 56.987 0.267 6.48 6 81.5 230.1
8 1 0 -8 29.294 58.588 0.274 6.09 6 127.6 530.6
9 1 1 6 29.581 59.162 0.276 5.96 12 104.5 696.0
10 2 1 1 34.213 68.426 0.314 4.34 12 41.1 78.6
11 2 1 -2 34.773 69.547 0.319 4.2 12 86.3 334.8
12 1 0 10 36.206 72.411 0.33 3.88 6 48.9 49.5
13 2 1 4 36.976 73.952 0.336 3.72 12 75.8 229.0
14 2 0 8 37.678 75.356 0.342 3.6 6 71.4 98.0
15 1 1 9 38.091 76.181 0.345 3.53 12 46.5 81.6
16 2 1 -5 38.596 77.192 0.349 3.45 12 36.9 50.2
17 3 0 0 39.382 78.763 0.355 3.34 6 122.3 266.8
18 0 0 12 41.439 82.879 0.37 3.09 2 146.1 117.6
19 2 1 7 42.83 85.659 0.38 2.97 12 33.6 35.7
20 2 0 -10 44.031 88.063 0.389 2.88 6 77.9 93.6
21 2 1 -8 45.446 90.892 0.398 2.81 12 68.1 139.3
22 3 0 -6 45.692 91.384 0.4 2.8 6 30.2 13.6
23 3 0 6 45.692 91.384 0.4 2.8 6 30.2 13.6
24 2 2 0 47.108 94.216 0.41 2.75 6 62.5 57.5
25 2 2 3 48.685 97.37 0.42 2.73 12 13.2 5.1
26 1 1 12 49.152 98.303 0.423 2.73 12 58.9 101.1
27 3 1 -1 49.867 99.733 0.427 2.73 12 5.8 1.0
28 3 1 2 50.398 100.796 0.431 2.74 12 37.0 40.2
29 2 1 10 51.783 103.567 0.439 2.76 12 67.5 134.5
30 3 1 -4 52.544 105.089 0.444 2.79 12 93.9 262.6
31 1 0 -14 53.185 106.37 0.448 2.81 6 41.2 25.5
32 2 2 6 53.505 107.009 0.449 2.82 12 70.1 148.5
33 3 1 5 54.182 108.365 0.453 2.86 12 5.4 0.9
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 13.8 27.6 3.74987 542.4 20.7 20.8 5.6
2 1 0 4 17.795 35.59 2.92679 2620.0 100.0 100.0 5.7
3 1 1 0 21.489 42.978 2.44175 463.7 17.7 17.6 5.7
4 1 1 3 23.7 47.401 2.22529 492.6 18.8 18.6 5.7
5 2 0 2 25.921 51.842 2.04619 475.4 18.1 17.8 5.8
6 2 0 4 28.494 56.987 1.87493 230.1 8.8 8.6 5.8
7 1 0 8 29.294 58.588 1.82808 530.6 20.3 19.7 5.8
8 1 1 6 29.581 59.162 1.81192 696.0 26.6 25.8 5.8
9 2 1 1 34.213 68.426 1.59079 78.6 3.0 2.9 5.9
10 2 1 2 34.773 69.547 1.56832 334.8 12.8 12.2 5.9
11 1 0 10 36.206 72.411 1.51428 49.5 1.9 1.8 5.9
12 2 1 4 36.976 73.952 1.4871 229.0 8.7 8.3 6.0
13 2 0 8 37.678 75.356 1.46339 98.0 3.7 3.5 6.0
14 1 1 9 38.091 76.181 1.44991 81.6 3.1 2.9 6.0
15 2 1 5 38.596 77.192 1.43384 50.2 1.9 1.8 6.0
16 3 0 0 39.382 78.763 1.40975 266.8 10.2 9.6 6.0
17 0 0 12 41.439 82.879 1.3515 117.6 4.5 4.2 6.1
18 2 1 7 42.83 85.659 1.31573 35.7 1.4 1.3 6.1
19 2 0 10 44.031 88.063 1.2869 93.6 3.6 3.3 6.2
20 2 1 8 45.446 90.892 1.25523 139.3 5.3 4.8 6.2
21 3 0 6 45.692 91.384 1.24996 27.3 1.0 0.9 6.2
22 2 2 0 47.108 94.216 1.22088 57.5 2.2 2.0 6.3
23 1 1 12 49.152 98.303 1.18246 101.1 3.9 3.4 6.4
24 3 1 2 50.398 100.796 1.1609 40.2 1.5 1.4 6.4
25 2 1 10 51.783 103.567 1.13846 134.5 5.1 4.5 6.5
26 3 1 4 52.544 105.089 1.12677 262.6 10.0 8.7 6.5
27 2 2 6 53.505 107.009 1.11264 148.5 5.7 4.9 6.6
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)
|