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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ALLABOGDANITE
1, s-schreibersite
[Fe(1.5)Ni(0.5)](2)P
Orthorhombic P nma Z = 4
Pnma
22 .11 .1902
Ref.Str.:
Britvin S.N., Rudashevsky N.S., Krivovichev S.V., Burns P.C.,
Polekhovsky Y.S. (2002)
* Amer. Mineral., 87, 1245-1249
Reserv:
from the Onello meteorite (Sakha-Yakutia, Russia). N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.792 alpha = 90.0
b = 3.564 beta = 90.0
c = 6.691 gamma = 90.0
Unit cell volume (cub. angs.) = 138.12
Molar volume ( cub.cm/mol.) = 20.8
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3577 0.25 0.9357 0.0 Fe = 0.75, Ni = 0.25
2 0.4693 0.25 0.3324 0.0 Fe = 0.75, Ni = 0.25
3 0.2443 0.25 0.6225 0.0 P = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3577 0.25 0.9357
2 2 0.4693 0.25 0.3324
3 3 0.2443 0.25 0.6225
4 1 0.1423 0.75 0.4357
5 2 0.0307 0.75 0.8324
6 3 0.2557 0.75 0.1225
7 1 0.8577 0.25 0.5643
8 2 0.9693 0.25 0.1676
9 3 0.7443 0.25 0.8775
10 1 0.6423 0.75 0.0643
11 2 0.5307 0.75 0.6676
12 3 0.7557 0.75 0.3775
X-ray density (g/cm cub.) = 6.93
MU (1/cm) = 481.86 Mass attenuation coefficient (cm**2/g) = 69.561
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Ni 3.192 4
2.1961 3
2.2554 3
2.2554 3
2.2728 3
2 Fe ,Ni 3.192 5
2.338 3
2.5843 3
2.5843 3
2.4532 3
2.4532 3
3 P 4.464 12
3.564 3
3.564 3
3.7911 3
3.7911 3
3.7911 3
3.7911 3
3.3612 3
3.3612 3
3.8258 3
3.8258 3
3.7245 3
3.7245 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 1 11.786 23.572 0.114 45.06 4 9.8 91.5
2 0 0 2 15.507 31.015 0.149 25.18 2 17.6 82.2
3 0 1 1 16.52 33.04 0.159 21.97 4 10.3 48.5
4 1 0 2 17.984 35.969 0.173 18.25 4 18.8 135.1
5 2 0 0 17.991 35.981 0.173 18.24 2 17.3 57.4
6 1 1 1 18.88 37.759 0.181 16.4 8 21.9 329.1
7 2 0 1 19.667 39.334 0.188 14.98 4 2.7 2.2
8 1 1 2 23.446 46.893 0.222 10.1 8 104.1 4591.6
9 2 1 0 23.451 46.903 0.222 10.1 4 104.3 2303.1
10 2 0 2 24.111 48.222 0.228 9.48 4 50.0 496.0
11 2 1 1 24.823 49.647 0.235 8.87 8 95.7 3405.9
12 1 0 3 25.452 50.903 0.24 8.38 4 91.3 1465.7
13 0 1 3 28.236 56.471 0.264 6.62 4 97.1 1308.4
14 2 1 2 28.649 57.298 0.268 6.4 8 35.2 332.9
15 3 0 1 28.829 57.657 0.27 6.31 4 93.1 1146.7
16 1 1 3 29.846 59.691 0.278 5.84 8 57.3 805.0
17 0 2 0 30.129 60.257 0.281 5.72 2 178.3 1907.0
18 2 0 3 30.411 60.821 0.283 5.6 4 63.6 475.8
19 0 0 4 32.325 64.65 0.299 4.9 2 70.6 256.2
20 3 0 2 32.337 64.675 0.299 4.89 4 88.9 810.2
21 1 2 1 32.814 65.627 0.303 4.74 8 7.1 9.9
22 3 1 1 32.929 65.857 0.304 4.71 8 33.8 225.4
23 1 0 4 33.819 67.639 0.311 4.45 4 39.1 142.7
24 2 1 3 34.402 68.804 0.316 4.29 8 37.2 249.5
25 0 2 2 34.66 69.32 0.318 4.23 4 13.1 15.2
26 1 2 2 36.107 72.215 0.329 3.9 8 14.6 34.8
27 2 2 0 36.111 72.223 0.329 3.9 4 13.5 14.8
28 3 1 2 36.218 72.435 0.33 3.87 8 1.2 0.2
29 2 2 1 37.18 74.361 0.338 3.69 8 2.0 0.6
30 1 1 4 37.629 75.258 0.341 3.61 8 15.0 33.9
31 3 0 3 37.789 75.579 0.343 3.58 4 35.6 95.1
32 2 0 4 38.135 76.27 0.345 3.52 4 4.6 1.6
33 4 0 0 38.15 76.3 0.345 3.52 2 19.9 14.7
34 4 0 1 39.199 78.399 0.353 3.36 4 44.9 142.4
35 2 2 2 40.328 80.656 0.362 3.21 8 39.1 206.6
36 1 2 3 41.359 82.719 0.369 3.1 8 71.9 672.4
37 3 1 3 41.465 82.93 0.37 3.09 8 21.5 59.8
38 2 1 4 41.803 83.605 0.373 3.06 8 11.3 16.3
39 4 1 0 41.817 83.635 0.373 3.06 4 21.1 28.4
40 4 0 2 42.307 84.613 0.376 3.01 4 58.3 214.5
41 4 1 1 42.846 85.691 0.38 2.97 8 36.8 168.0
42 1 0 5 43.315 86.631 0.383 2.93 4 47.2 137.0
43 3 2 1 44.109 88.218 0.389 2.88 8 74.5 670.4
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 1 11.786 23.572 4.37917 91.5 1.3 1.4 5.6
2 0 0 2 15.507 31.015 3.3455 82.2 1.2 1.2 5.6
3 1 0 2 17.984 35.969 2.89697 192.5 2.8 2.8 5.7
4 1 1 1 18.88 37.759 2.76424 329.1 4.8 4.8 5.7
5 1 1 2 23.446 46.893 2.248 6894.8 100.0 100.0 5.7
6 2 0 2 24.111 48.222 2.18959 496.0 7.2 7.2 5.7
7 2 1 1 24.823 49.647 2.13056 3405.9 49.4 49.2 5.7
8 1 0 3 25.452 50.903 2.08135 1465.7 21.3 21.2 5.8
9 0 1 3 28.236 56.471 1.89064 1308.4 19.0 18.8 5.8
10 2 1 2 28.649 57.298 1.86563 332.9 4.8 4.8 5.8
11 3 0 1 28.829 57.657 1.85499 1146.7 16.6 16.4 5.8
12 1 1 3 29.846 59.691 1.79731 805.0 11.7 11.5 5.8
13 0 2 0 30.129 60.257 1.782 1907.0 27.7 27.2 5.8
14 2 0 3 30.411 60.821 1.76704 475.8 6.9 6.8 5.8
15 3 0 2 32.337 64.675 1.67219 1066.4 15.5 15.1 5.9
16 3 1 1 32.929 65.857 1.64545 225.4 3.3 3.2 5.9
17 1 0 4 33.819 67.639 1.60707 142.7 2.1 2.0 5.9
18 2 1 3 34.402 68.804 1.58314 249.5 3.6 3.5 5.9
19 3 0 3 37.789 75.579 1.45972 95.1 1.4 1.3 6.0
20 4 0 1 39.199 78.399 1.41524 142.4 2.1 2.0 6.0
21 2 2 2 40.328 80.656 1.38212 206.6 3.0 2.8 6.1
22 1 2 3 41.359 82.719 1.35364 672.4 9.8 9.2 6.1
23 4 0 2 42.307 84.613 1.32887 214.5 3.1 2.9 6.1
24 4 1 1 42.846 85.691 1.31533 168.0 2.4 2.3 6.1
25 1 0 5 43.315 86.631 1.30385 137.0 2.0 1.9 6.1
26 3 2 1 44.109 88.218 1.28509 670.4 9.7 9.0 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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