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 ***
***********************
GUPEIITE
3, synf, f-suessite
Fe(3)Si
Cubic F m3m Z = 4
Fm3m
22 .7 .14
Ref.Str.:
Farquhar M C M, Lipson H, Weill A R. (1945)
* J. Iron and Steel Institute, 152, 457-472
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.655 alpha = 90.0
b = 5.655 beta = 90.0
c = 5.655 gamma = 90.0
Unit cell volume (cub. angs.) = 180.84
Molar volume ( cub.cm/mol.) = 27.23
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.5 0.5 0.0 Fe = 1.00
2 0.25 0.25 0.25 0.0 Fe = 1.00
3 0.0 0.0 0.0 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.5 0.5
2 2 0.25 0.25 0.25
3 3 0.0 0.0 0.0
4 2 0.75 0.75 0.75
5 2 0.75 0.25 0.25
6 2 0.75 0.75 0.25
7 2 0.25 0.75 0.25
8 2 0.25 0.75 0.75
9 2 0.25 0.25 0.75
10 2 0.75 0.25 0.75
11 1 0.0 0.5 0.0
12 1 0.0 0.0 0.5
13 1 0.5 0.0 0.0
14 3 0.5 0.0 0.5
15 3 0.5 0.5 0.0
16 3 0.0 0.5 0.5
X-ray density (g/cm cub.) = 7.33
MU (1/cm) = 484.9 Mass attenuation coefficient (cm**2/g) = 66.164
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.144 6
2.8275 3
2.8275 3
2.8275 3
2.8275 3
2.8275 3
2.8275 3
2 Fe 3.144 4
2.4487 3
2.4487 3
2.4487 3
2.4487 3
3 S 4.368 12
3.9987 3
3.9987 3
3.9987 3
3.9987 3
3.9987 3
3.9987 3
3.9987 3
3.9987 3
3.9987 3
3.9987 3
3.9987 3
3.9987 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 1 1 15.9 31.8 0.153 23.86 8 36.9 794.1
2 2 0 0 18.442 36.884 0.177 17.27 6 36.4 419.2
3 2 2 0 26.575 53.151 0.25 7.6 12 260.0 18844.4
4 1 1 3 31.641 63.282 0.293 5.13 24 31.3 368.3
5 2 2 2 33.225 66.449 0.306 4.62 8 30.4 104.6
6 4 0 0 39.249 78.497 0.354 3.35 6 214.8 2838.8
7 3 3 1 43.587 87.174 0.385 2.91 24 24.9 132.8
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 15.9 31.8 3.26492 794.1 4.2 4.3 5.6
2 2 0 0 18.442 36.884 2.8275 419.2 2.2 2.3 5.7
3 2 2 0 26.575 53.151 1.99934 18844.4 100.0 100.0 5.8
4 1 1 3 31.641 63.282 1.70505 368.3 2.0 1.9 5.9
5 4 0 0 39.249 78.497 1.41375 2838.8 15.1 14.4 6.0
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)
|