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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GASPEITE
1
(Ni,Mg,Fe)CO(3)
Hexagonal R 3(-)c Z = 6
R3(-)c
30 .8 .1999
Ref.Str.:
Graf D.L. (1961)
* Amer. Mineral., 46, 1283-1316
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.5975 alpha = 90.0
b = 4.5975 beta = 90.0
c = 14.723 gamma = 120.0
Unit cell volume (cub. angs.) = 269.51
Molar volume ( cub.cm/mol.) = 27.06
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 Ni = 1.00
2 0.0 0.0 0.25 0.0 C = 1.00
3 0.2797 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 0.2797 0.0 0.25
4 3 0.0 0.2797 0.25
5 3 0.7203 0.7203 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 0.613 0.5833
11 3 0.0536 0.387 0.9167
12 3 0.387 0.0536 0.5833
13 3 0.613 0.6667 0.9167
14 3 0.9464 0.3333 0.5833
15 3 0.3333 0.9463 0.9167
16 1 0.0 0.0 0.5
17 2 0.0 0.0 0.75
18 3 0.2797 0.2797 0.75
19 3 0.0 0.7203 0.75
20 3 0.7203 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 0.0536 0.0833
26 3 0.0536 0.6667 0.4167
27 3 0.387 0.3333 0.0833
28 3 0.613 0.9464 0.4167
29 3 0.9464 0.613 0.0833
30 3 0.3333 0.387 0.4167
X-ray density (g/cm cub.) = 4.39
MU (1/cm) = 187.65 Mass attenuation coefficient (cm**2/g) = 42.774
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni 2.52 6
2.0719 3
2.0719 3
2.0719 3
2.0718 3
2.0718 3
2.0719 3
2 C 1.872 3
1.2859 3
1.2859 3
1.2859 3
3 O 3.264 12
2.8917 3
2.2272 3
2.8917 3
2.8917 3
2.8917 3
2.2272 3
2.9679 3
2.803 3
2.8031 3
2.9678 3
2.968 3
2.9679 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 14.798 29.595 0.143 27.84 6 94.0 2030.6
2 1 0 4 19.326 38.652 0.185 15.58 6 180.9 4210.6
3 0 0 6 21.378 42.756 0.204 12.44 2 10.9 4.1
4 1 1 0 22.899 45.798 0.218 10.65 6 107.5 1016.8
5 1 1 3 25.447 50.894 0.24 8.38 12 69.4 666.4
6 2 0 2 27.739 55.478 0.26 6.89 6 127.3 922.4
7 2 0 -4 30.718 61.436 0.286 5.48 6 108.6 533.9
8 1 1 6 32.22 64.44 0.298 4.93 12 129.7 1371.2
9 1 0 -8 32.373 64.746 0.299 4.88 6 142.8 822.8
10 2 1 1 36.689 73.378 0.334 3.78 12 32.3 65.0
11 2 1 -2 37.349 74.697 0.339 3.66 12 103.9 651.7
12 2 1 4 39.951 79.902 0.359 3.26 12 101.6 556.6
13 1 0 10 40.371 80.742 0.362 3.21 6 74.9 148.7
14 2 0 8 41.444 82.887 0.37 3.09 6 94.2 226.7
15 2 1 -5 41.874 83.748 0.373 3.05 12 28.6 41.2
16 1 1 9 42.151 84.303 0.375 3.02 12 45.2 102.0
17 3 0 0 42.373 84.746 0.377 3.01 6 149.6 555.5
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 14.798 29.595 3.50213 2030.6 48.2 48.6 5.6
2 1 0 4 19.326 38.652 2.70278 4210.6 100.0 100.0 5.7
3 1 1 0 22.899 45.798 2.29875 1016.8 24.1 24.0 5.7
4 1 1 3 25.447 50.894 2.0817 666.4 15.8 15.6 5.8
5 2 0 2 27.739 55.478 1.92174 922.4 21.9 21.5 5.8
6 2 0 4 30.718 61.436 1.75106 533.9 12.7 12.3 5.8
7 1 1 6 32.22 64.44 1.67761 1371.2 32.6 31.5 5.9
8 1 0 8 32.373 64.746 1.67055 822.8 19.5 18.9 5.9
9 2 1 1 36.689 73.378 1.49708 65.0 1.5 1.5 6.0
10 2 1 2 37.349 74.697 1.47439 651.7 15.5 14.7 6.0
11 2 1 4 39.951 79.902 1.39296 556.6 13.2 12.4 6.0
12 1 0 10 40.371 80.742 1.38091 148.7 3.5 3.3 6.1
13 2 0 8 41.444 82.887 1.35139 226.7 5.4 5.0 6.1
14 1 1 9 42.151 84.303 1.33284 102.0 2.4 2.3 6.1
15 3 0 0 42.373 84.746 1.32718 555.5 13.2 12.3 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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