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 ***
***********************
BRAVOITE
1, t-pyrite, g-pyrite
(Fe,Ni)S(2)
Cubic P a3 Z = 4
Pa3
2 .8 .1999
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 346-347
Ref.Composition & Lattice:
Kostov I. (1971)
* Mineralogy (in russian), 133-134
Reserv:
The coordinates of atoms are considered to equel to those of pyrite.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.57 alpha = 90.0
b = 5.57 beta = 90.0
c = 5.57 gamma = 90.0
Unit cell volume (cub. angs.) = 172.81
Molar volume ( cub.cm/mol.) = 26.02
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 = 0.5 , Ni = 0.5
2 0.386 0.386 0.386 0.0 S = 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 0.386 0.386 0.386
3 2 0.614 0.614 0.614
4 1 0.5 0.0 0.5
5 2 0.114 0.614 0.886
6 2 0.886 0.386 0.114
7 1 0.5 0.5 0.0
8 2 0.114 0.886 0.386
9 2 0.886 0.114 0.614
10 1 0.0 0.5 0.5
11 2 0.386 0.114 0.886
12 2 0.614 0.886 0.114
X-ray density (g/cm cub.) = 4.66
MU (1/cm) = 471.226 Mass attenuation coefficient (cm**2/g) = 101.026
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Ni 3.144 6
2.33 2
2.33 2
2.33 2
2.33 2
2.33 2
2.33 2
2 S 4.368 13
2.1996 2
3.4153 2
3.4153 2
3.1704 2
3.1704 2
3.1704 2
3.1704 2
3.4153 2
3.4153 2
3.1704 2
3.1704 2
3.4153 2
3.4153 2
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 1 1 16.149 32.299 0.155 23.07 8 48.2 1433.4
2 2 0 0 18.734 37.467 0.18 16.69 6 100.1 3362.2
3 2 1 0 21.044 42.087 0.201 12.89 12 57.7 1723.8
4 1 1 2 23.163 46.326 0.22 10.38 24 41.6 1444.1
5 2 2 0 27.014 54.027 0.254 7.32 12 78.5 1811.8
6 2 2 1 28.8 57.6 0.269 6.33 24 6.8 23.9
7 1 1 3 32.181 64.363 0.298 4.94 24 93.8 3494.0
8 2 2 2 33.799 67.598 0.311 4.45 8 69.7 579.3
9 2 3 0 35.38 70.76 0.324 4.06 12 57.7 543.3
10 1 2 3 36.931 73.862 0.336 3.73 24 24.3 176.9
11 3 2 1 36.931 73.862 0.336 3.73 24 42.8 548.6
12 4 0 0 39.967 79.933 0.359 3.26 6 0.1 0.0
13 2 2 3 41.461 82.922 0.37 3.09 24 7.5 13.8
14 4 1 0 41.461 82.922 0.37 3.09 12 11.7 17.0
15 1 1 4 42.946 85.892 0.381 2.96 24 8.7 18.0
16 3 3 1 44.425 88.85 0.391 2.86 24 45.5 475.4
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 1 1 16.149 32.299 3.21584 1433.4 41.0 42.6 5.6
2 2 0 0 18.734 37.467 2.785 3362.2 96.2 99.5 5.7
3 2 1 0 21.044 42.087 2.49098 1723.8 49.3 50.8 5.7
4 1 1 2 23.163 46.326 2.27394 1444.1 41.3 42.4 5.7
5 2 2 0 27.014 54.027 1.96929 1811.8 51.9 52.6 5.8
6 1 1 3 32.181 64.363 1.67942 3494.0 100.0 100.0 5.9
7 2 2 2 33.799 67.598 1.60792 579.3 16.6 16.5 5.9
8 2 3 0 35.38 70.76 1.54484 543.3 15.5 15.4 5.9
9 3 2 1 36.931 73.862 1.48865 725.5 20.8 20.4 6.0
10 3 3 1 44.425 88.85 1.27785 475.4 13.6 12.9 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)
|