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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BROWNEITE
2, t-sphalerite, analogue
MnSe
Cubic F 4(-)3m Z = 4
F4(-)3m
10 .2 .15
Ref.Str.:
Baroni A. (1938)
* Z. Kristallogr., 99, 336-339
L: $Mn1 Se1$
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.82 alpha = 90.0
b = 5.82 beta = 90.0
c = 5.82 gamma = 90.0
Unit cell volume (cub. angs.) = 197.14
Molar volume ( cub.cm/mol.) = 29.69
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 Mn = 1.00
2 0.25 0.25 0.25 0.0 Se = 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 0.25 0.25 0.25
3 1 0.5 0.0 0.5
4 2 0.25 0.75 0.75
5 1 0.0 0.5 0.5
6 2 0.75 0.75 0.25
7 1 0.5 0.5 0.0
8 2 0.75 0.25 0.75
X-ray density (g/cm cub.) = 4.51
MU (1/cm) = 770.453 Mass attenuation coefficient (cm**2/g) = 170.834
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 3.408 4
2.5201 2
2.5201 2
2.5201 2
2.5201 2
2 Se 4.632 12
4.1154 2
4.1154 2
4.1154 2
4.1154 2
4.1154 2
4.1154 2
4.1154 2
4.1154 2
4.1154 2
4.1154 2
4.1154 2
4.1154 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 1 13.252 26.504 0.149 35.21 8 139.5 14111.1
2 2 0 0 15.349 30.698 0.172 25.74 6 31.3 390.2
3 2 2 0 21.984 43.968 0.243 11.68 12 166.1 9945.9
4 1 1 3 26.037 52.075 0.285 7.96 24 111.4 6096.7
5 2 2 2 27.289 54.578 0.298 7.15 8 28.5 119.4
6 4 0 0 31.965 63.93 0.344 5.02 6 140.6 1531.8
7 3 3 1 35.233 70.466 0.374 4.09 24 96.6 2354.5
8 4 2 0 36.291 72.582 0.384 3.86 24 27.8 184.1
9 2 2 4 40.42 80.84 0.421 3.2 24 123.9 3036.1
10 1 1 5 43.449 86.899 0.446 2.92 24 86.1 1338.7
11 3 3 3 43.449 86.899 0.446 2.92 8 86.1 446.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 13.252 26.504 3.36018 14111.1 100.0 100.0 5.6
2 2 0 0 15.349 30.698 2.91 390.2 2.8 2.8 5.6
3 2 2 0 21.984 43.968 2.05768 9945.9 70.5 69.4 5.7
4 1 1 3 26.037 52.075 1.7548 6096.7 43.2 42.1 5.8
5 4 0 0 31.965 63.93 1.455 1531.8 10.9 10.4 5.9
6 3 3 1 35.233 70.466 1.3352 2354.5 16.7 15.8 5.9
7 4 2 0 36.291 72.582 1.30139 184.1 1.3 1.2 6.0
8 2 2 4 40.42 80.84 1.188 3036.1 21.5 20.0 6.1
9 1 1 5 43.449 86.899 1.12006 1784.9 12.6 11.6 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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