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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GUPEIITE
2, syn, f-suessite
Fe(3)Si
Cubic F m3m Z = 4
Fm3m
22 .7 .14
Ref.Str.:
Buschow K.H.J., van Engen P.G., Jongebreur R. (1983)
* J. Magnetism and Magnetic Materials, 38, 1-22
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.662 alpha = 90.0
b = 5.662 beta = 90.0
c = 5.662 gamma = 90.0
Unit cell volume (cub. angs.) = 181.51
Molar volume ( cub.cm/mol.) = 27.33
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.) = 7.3
MU (1/cm) = 483.104 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
2.831 3
2.831 3
2.831 3
2.831 3
2.831 3
2.831 3
2 Fe 3.144 4
2.4517 3
2.4517 3
2.4517 3
2.4517 3
3 S 4.368 12
4.0036 3
4.0036 3
4.0036 3
4.0036 3
4.0036 3
4.0036 3
4.0036 3
4.0036 3
4.0036 3
4.0036 3
4.0036 3
4.0036 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 15.88 31.76 0.153 23.93 8 36.9 790.5
2 2 0 0 18.418 36.837 0.177 17.32 6 36.4 417.4
3 2 2 0 26.54 53.08 0.25 7.62 12 260.2 18783.3
4 1 1 3 31.597 63.195 0.293 5.15 24 31.3 367.2
5 2 2 2 33.178 66.356 0.306 4.63 8 30.5 104.3
6 4 0 0 39.191 78.381 0.353 3.36 6 215.0 2829.2
7 3 3 1 43.519 87.039 0.385 2.92 24 25.0 132.4
8 4 2 0 44.95 89.9 0.395 2.83 24 24.3 121.5
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 1 1 15.88 31.76 3.26896 790.5 4.2 4.3 5.6
2 2 0 0 18.418 36.837 2.831 417.4 2.2 2.3 5.7
3 2 2 0 26.54 53.08 2.00182 18783.3 100.0 100.0 5.8
4 1 1 3 31.597 63.195 1.70716 367.2 2.0 1.9 5.9
5 4 0 0 39.191 78.381 1.4155 2829.2 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)
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