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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FEROXYHYTE
1, DN
FeOOH
Hexagonal P 3(-)m1 Z = 1
P3(-)m1
17 .2 .1992
Ref.Str.:
Waychunas Glenn A. (1991)
* Reviews in Mineralogy, 25, 38-46
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 2.95 alpha = 90.0
b = 2.95 beta = 90.0
c = 4.56 gamma = 120.0
Unit cell volume (cub. angs.) = 34.37
Molar volume ( cub.cm/mol.) = 20.7
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 , Fe = 0.0
2 0.0 0.0 0.5 0.0 Fe = 0.5 , Fe = 0.0
3 0.3333 0.6667 0.246 0.0 O = 1.00
4 0.3333 0.6667 0.51 0.0 H = 0.5 , H = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.0 0.0 0.5
3 3 0.3333 0.6667 0.246
4 4 0.3333 0.6667 0.51
5 3 0.6667 0.3333 0.754
6 4 0.6667 0.3333 0.49
X-ray density (g/cm cub.) = 4.29
MU (1/cm) = 169.964 Mass attenuation coefficient (cm**2/g) = 39.602
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,Fe 2.592 6
2.0394 3
2.0394 3
2.0394 3
2.0394 3
2.0394 3
2.0394 3
2 Fe ,Fe 2.592 6
2.0597 3
2.0597 3
2.0597 3
2.0597 3
2.0597 3
2.0597 3
3 O 3.264 12
2.95 3
2.95 3
2.95 3
2.95 3
2.95 3
2.95 3
2.8752 3
2.8168 3
2.8752 3
2.8168 3
2.8752 3
2.8168 3
4 H ,H 1.632 1
1.2038 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 0 0 1 11.312 22.624 0.11 49.09 2 0.5 1.8
2 1 0 0 20.494 40.988 0.196 13.67 6 14.2 1402.0
3 0 0 2 23.098 46.196 0.219 10.45 2 9.3 153.5
4 1 0 -1 23.661 47.321 0.224 9.89 6 9.1 418.5
5 1 0 1 23.661 47.321 0.224 9.89 6 8.9 396.9
6 1 0 -2 31.723 63.447 0.294 5.1 6 21.3 1179.7
7 1 0 2 31.723 63.447 0.294 5.1 6 20.5 1092.9
8 0 0 3 36.048 72.096 0.329 3.91 2 0.8 0.5
9 1 1 0 37.331 74.661 0.339 3.66 6 23.0 986.7
10 1 1 1 39.594 79.189 0.356 3.31 12 0.1 0.0
11 1 0 -3 43.215 86.43 0.383 2.94 6 5.2 39.6
12 1 0 3 43.215 86.43 0.383 2.94 6 5.8 50.7
13 2 0 0 44.445 88.89 0.391 2.86 6 10.9 172.1
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 0 20.494 40.988 2.55477 1402.0 61.7 63.5 5.7
2 0 0 2 23.098 46.196 2.28 153.5 6.8 6.9 5.7
3 1 0 1 23.661 47.321 2.22881 815.4 35.9 36.7 5.7
4 1 0 2 31.723 63.447 1.70108 2272.6 100.0 100.0 5.9
5 1 1 0 37.331 74.661 1.475 986.7 43.4 42.6 6.0
6 1 0 3 43.215 86.43 1.30628 90.3 4.0 3.8 6.1
7 2 0 0 44.445 88.89 1.27739 172.1 7.6 7.2 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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