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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*** W W W - X R A Y P O L ***
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METACINNABAR
1, t-sphalerite, f-cinnabar
HgS
Cubic F 4(-)3m Z = 4
F4(-)3m
23 .4 .1992
Ref.Str.:
Wyckoff R.W.J. (1964)
* Crystal Structures, 1, 110-111
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.8517 alpha = 90.0
b = 5.8517 beta = 90.0
c = 5.8517 gamma = 90.0
Unit cell volume (cub. angs.) = 200.38
Molar volume ( cub.cm/mol.) = 30.17
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 Hg = 1.00
2 0.25 0.25 0.25 0.0 S = 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.) = 7.71
MU (1/cm) = 1530.43 Mass attenuation coefficient (cm**2/g) = 198.513
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Hg 3.528 4
2.5339 2
2.5339 2
2.5339 2
2.5339 2
2 S 4.368 12
4.1378 2
4.1378 2
4.1378 2
4.1378 2
4.1378 2
4.1378 2
4.1378 2
4.1378 2
4.1378 2
4.1378 2
4.1378 2
4.1378 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 13.179 26.358 0.148 35.62 8 274.7 53560.9
2 2 0 0 15.264 30.528 0.171 26.05 6 213.1 17673.2
3 2 2 0 21.859 43.717 0.242 11.83 12 280.7 27872.4
4 1 1 3 25.886 51.772 0.283 8.06 24 229.3 25345.8
5 2 2 2 27.129 54.258 0.296 7.25 8 184.5 4914.1
6 4 0 0 31.772 63.543 0.342 5.08 6 244.4 4539.8
7 3 3 1 35.014 70.028 0.372 4.14 24 203.7 10270.3
8 4 2 0 36.064 72.127 0.382 3.91 24 164.8 6339.5
9 2 2 4 40.156 80.312 0.419 3.24 24 221.3 9469.5
10 1 1 5 43.156 86.312 0.444 2.94 24 185.7 6066.0
11 3 3 3 43.156 86.312 0.444 2.94 8 185.7 2022.0
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 13.179 26.358 3.37848 53560.9 100.0 100.0 5.6
2 2 0 0 15.264 30.528 2.92585 17673.2 33.0 32.9 5.6
3 2 2 0 21.859 43.717 2.06889 27872.4 52.0 51.2 5.7
4 1 1 3 25.886 51.772 1.76435 25345.8 47.3 46.1 5.8
5 2 2 2 27.129 54.258 1.68924 4914.1 9.2 8.9 5.8
6 4 0 0 31.772 63.543 1.46292 4539.8 8.5 8.1 5.9
7 3 3 1 35.014 70.028 1.34247 10270.3 19.2 18.2 5.9
8 4 2 0 36.064 72.127 1.30848 6339.5 11.8 11.2 5.9
9 2 2 4 40.156 80.312 1.19447 9469.5 17.7 16.4 6.0
10 1 1 5 43.156 86.312 1.12616 8087.9 15.1 13.8 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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