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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SELLAITE
4, t-rutile, analogue
FeF(2)
Tetragonal P 4(2)/mnm Z = 2
P4(2)/mnm
24 .11 .17
Ref.Str.:
Baur W.H., Khan A.A. (1971)
* Acta Cryst., B27, 2133-2139
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.6945 alpha = 90.0
b = 4.6945 beta = 90.0
c = 3.3097 gamma = 90.0
Unit cell volume (cub. angs.) = 72.94
Molar volume ( cub.cm/mol.) = 21.97
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 = 1.00
2 0.301 0.301 0.0 0.0 F = 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 0.301 0.301 0.0
3 2 0.699 0.699 0.0
4 1 0.5 0.5 0.5
5 2 0.199 0.801 0.5
6 2 0.801 0.199 0.5
X-ray density (g/cm cub.) = 4.27
MU (1/cm) = 178.144 Mass attenuation coefficient (cm**2/g) = 41.706
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 2.556 6
1.9983 2
1.9983 2
2.1175 2
2.1175 2
2.1175 2
2.1175 2
2 F 3.192 9
2.6423 2
2.9116 2
2.9116 2
2.9116 2
2.9116 2
2.9116 2
2.9116 2
2.9116 2
2.9116 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 0 15.632 31.264 0.151 24.75 4 46.6 4039.3
2 1 0 1 19.309 38.618 0.185 15.61 8 32.4 2457.1
3 2 0 0 22.4 44.8 0.213 11.2 4 18.4 285.5
4 1 1 1 22.435 44.87 0.213 11.16 8 23.3 914.0
5 2 1 0 25.217 50.434 0.238 8.56 8 13.7 242.8
6 2 1 1 30.3 60.601 0.282 5.65 16 40.0 2720.0
7 2 2 0 32.609 65.219 0.301 4.81 4 46.4 776.5
8 0 0 2 32.718 65.436 0.302 4.77 2 53.4 512.4
9 3 1 0 37.051 74.101 0.337 3.71 8 26.6 393.5
10 2 2 1 37.076 74.153 0.337 3.71 8 6.5 23.3
11 1 1 2 37.153 74.307 0.338 3.69 8 33.0 603.8
12 3 0 1 39.218 78.436 0.353 3.36 8 44.4 995.1
13 3 1 1 41.327 82.654 0.369 3.1 16 8.9 74.6
14 2 0 2 41.402 82.803 0.37 3.1 8 16.2 121.6
15 3 2 0 43.391 86.783 0.384 2.93 8 5.4 12.8
16 2 1 2 43.49 86.981 0.385 2.92 16 8.9 69.8
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 0 15.632 31.264 3.31951 4039.3 100.0 100.0 5.6
2 1 0 1 19.309 38.618 2.70502 2457.1 60.8 60.4 5.7
3 2 0 0 22.4 44.8 2.34725 285.5 7.1 7.0 5.7
4 1 1 1 22.435 44.87 2.34377 914.0 22.6 22.3 5.7
5 2 1 0 25.217 50.434 2.09944 242.8 6.0 5.9 5.8
6 2 1 1 30.3 60.601 1.77285 2720.0 67.3 65.1 5.8
7 2 2 0 32.609 65.219 1.65976 776.5 19.2 18.5 5.9
8 0 0 2 32.718 65.436 1.65485 512.4 12.7 12.2 5.9
9 3 1 0 37.051 74.101 1.48453 416.8 10.3 9.8 6.0
10 1 1 2 37.153 74.307 1.48102 603.8 14.9 14.1 6.0
11 3 0 1 39.218 78.436 1.41468 995.1 24.6 23.1 6.0
12 3 1 1 41.327 82.654 1.35452 74.6 1.8 1.7 6.1
13 2 0 2 41.402 82.803 1.35251 121.6 3.0 2.8 6.1
14 2 1 2 43.49 86.981 1.29965 69.8 1.7 1.6 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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