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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SIDERITE
1, g-calcite
FeCO(3)
Hexagonal R 3(-)c Z = 6
R =0.013 NR =274
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 = 4.6916 alpha = 90.0
b = 4.6916 beta = 90.0
c = 15.3796 gamma = 120.0
Unit cell volume (cub. angs.) = 293.17
Molar volume ( cub.cm/mol.) = 29.43
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 Fe = 1.00
2 0.0 0.0 0.25 0.0 C = 1.00
3 0.2743 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 0.2743 0.0 0.25
4 3 0.0 0.2743 0.25
5 3 0.7257 0.7257 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 0.6076 0.5833
11 3 0.0591 0.3924 0.9167
12 3 0.3924 0.0591 0.5833
13 3 0.6076 0.6667 0.9167
14 3 0.9409 0.3333 0.5833
15 3 0.3333 0.9409 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.2743 0.2743 0.75
19 3 0.0 0.7257 0.75
20 3 0.7257 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 0.0591 0.0833
26 3 0.0591 0.6667 0.4167
27 3 0.3924 0.3333 0.0833
28 3 0.6076 0.9409 0.4167
29 3 0.9409 0.6076 0.0833
30 3 0.3333 0.3924 0.4167
X-ray density (g/cm cub.) = 3.94
MU (1/cm) = 605.005 Mass attenuation coefficient (cm**2/g) = 153.71
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.592 6
2.1444 3
2.1445 3
2.1444 3
2.1444 3
2.1444 3
2.1444 3
2 C 1.872 3
1.2868 3
1.2867 3
1.2867 3
3 O 3.264 12
2.9778 3
2.2287 3
2.9779 3
2.9778 3
2.9779 3
2.2287 3
3.0865 3
2.9079 3
2.908 3
3.0863 3
3.0865 3
3.0864 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 12.381 24.763 0.139 40.63 6 71.7 1457.8
2 1 0 4 16.011 32.022 0.179 23.51 6 166.5 4550.2
3 0 0 6 17.488 34.976 0.195 19.41 2 10.8 5.2
4 1 1 0 19.17 38.339 0.213 15.86 6 90.3 902.8
5 1 1 3 21.168 42.337 0.234 12.72 12 69.7 863.3
6 2 0 2 23.09 46.179 0.255 10.46 6 111.3 904.6
7 2 0 -4 25.394 50.787 0.278 8.43 6 90.1 477.7
8 1 0 -8 26.312 52.625 0.288 7.77 6 130.0 916.7
9 1 1 6 26.431 52.862 0.289 7.69 12 112.9 1368.1
10 2 1 1 30.27 60.541 0.327 5.66 12 36.1 103.2
11 2 1 -2 30.763 61.526 0.332 5.46 12 89.3 607.9
12 1 0 10 32.38 64.759 0.348 4.88 6 57.3 111.8
13 2 1 4 32.691 65.383 0.351 4.78 12 83.9 469.9
14 2 0 8 33.48 66.959 0.358 4.54 6 77.7 191.2
15 1 1 9 33.896 67.791 0.362 4.43 12 46.7 134.5
16 2 1 -5 34.099 68.198 0.364 4.37 12 32.3 63.7
17 3 0 0 34.663 69.326 0.369 4.23 6 132.0 514.4
18 0 0 12 36.943 73.885 0.39 3.73 2 146.9 187.4
19 2 1 7 37.732 75.464 0.397 3.59 12 29.3 43.1
20 2 0 -10 38.916 77.832 0.408 3.4 6 80.2 152.6
21 2 1 -8 39.939 79.878 0.417 3.26 12 74.0 249.1
22 3 0 -6 40.035 80.07 0.418 3.25 6 29.6 19.9
23 3 0 6 40.035 80.07 0.418 3.25 6 29.6 19.9
24 2 2 0 41.051 82.102 0.426 3.13 6 65.4 93.5
25 2 2 3 42.353 84.707 0.437 3.01 12 19.5 15.9
26 1 1 12 43.225 86.45 0.445 2.94 12 60.6 150.4
27 3 1 -1 43.265 86.531 0.445 2.93 12 7.8 2.5
28 3 1 2 43.697 87.395 0.448 2.9 12 40.7 67.3
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 12.381 24.763 3.59242 1457.8 32.0 32.2 5.6
2 1 0 4 16.011 32.022 2.79269 4550.2 100.0 100.0 5.6
3 1 1 0 19.17 38.339 2.3458 902.8 19.8 19.7 5.7
4 1 1 3 21.168 42.337 2.13309 863.3 19.0 18.8 5.7
5 2 0 2 23.09 46.179 1.96414 904.6 19.9 19.6 5.7
6 2 0 4 25.394 50.787 1.79621 477.7 10.5 10.3 5.8
7 1 0 8 26.312 52.625 1.73775 916.7 20.1 19.7 5.8
8 1 1 6 26.431 52.862 1.73051 1368.1 30.1 29.4 5.8
9 2 1 1 30.27 60.541 1.52809 103.2 2.3 2.2 5.8
10 2 1 2 30.763 61.526 1.50595 607.9 13.4 12.9 5.8
11 1 0 10 32.38 64.759 1.43836 111.8 2.5 2.4 5.9
12 2 1 4 32.691 65.383 1.42614 469.9 10.3 9.9 5.9
13 2 0 8 33.48 66.959 1.39635 191.2 4.2 4.0 5.9
14 1 1 9 33.896 67.791 1.38122 134.5 3.0 2.8 5.9
15 2 1 5 34.099 68.198 1.37397 63.7 1.4 1.3 5.9
16 3 0 0 34.663 69.326 1.35435 514.4 11.3 10.8 5.9
17 0 0 12 36.943 73.885 1.28163 187.4 4.1 3.9 6.0
18 2 0 10 38.916 77.832 1.22621 152.6 3.4 3.1 6.0
19 2 1 8 39.939 79.878 1.19986 249.1 5.5 5.1 6.0
20 2 2 0 41.051 82.102 1.1729 93.5 2.1 1.9 6.1
21 1 1 12 43.225 86.45 1.12472 150.4 3.3 3.0 6.1
22 3 1 2 43.697 87.395 1.11498 67.3 1.5 1.4 6.2
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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