Article
Reference
Crystal structure of dilithiumsulfide, Li 2 S
KUBEL, Frank, BERTHEVILLE, Bernard, BILL, Hans
Abstract
Li2S, cubic, Fiiβm (No. 225), a = 5.7158(1) A, V= 186.7 A3, Z = 4, REi(F) = 0.009, Rv.(F) = 0.009, T= 293 K.
KUBEL, Frank, BERTHEVILLE, Bernard, BILL, Hans. Crystal structure of dilithiumsulfide, Li 2 S.
Zeitschrift für Kristallographie - New Crystal Structures , 1999, vol. 214, no. 3, p. 302
DOI : 10.1515/ncrs-1999-0303
Available at:
http://archive-ouverte.unige.ch/unige:2738
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302 Ζ. Kristallogr. NCS 214 (1999)
© by Oldenbourg Wissenschaftsverlag, München
Crystal structure of dilithiumsulfíde, Li 2 S
F. Kubel*·
1, Β. Bertheville
11and Η. Bill"
I Institut für Mineralogie, Kristallographie und Strukturchemie, Getreidemarkt 9, A-1060 Wien, Austria
II Departement de Chimie Physique, 30, Quai E. Ansermet, CH-1211 Geneve, Switzerland Received February 8, 1999, transferred to 2nd update of database ICSD in 1999, CSD-No. 409397
Table 1. Data collection and handling.
I
Crystal: colourless irregular, plate shaped, size 0.22 χ 0.42 χ 0.55 mm Wavelength: Mo Ka radiation (0.71073 Â)
μ: 11.49 c m1
Diffractometer, scan mode: Siemens-Stoe, ω/θ
26max· 98.4°
WMjmeasured, N(hkl)aaiqUe: 2189,74
Criterion for F0bs, N(hkl)gt: Fobs > 3 o(Fobs), 74
AYparamJrefined: 5
Program: Xtal 3.2 [3]
Table 2. Atomic coordinates and displacement parameters (in Â2).
Atom Site Occ. χ y ζ ί/iso
S 4a 0 1/2 1/2 0.01015(3)
Li 8c 0.972(7) 1/4 1/4 1/4 0.0168(2)
Abstract _
Li
2S, cubic, Fm3m (No. 225), a = 5.7158(1) Â, V= 186.7 Â
3, Ζ = 4,
Rgt(F)= 0.009,
RW(F)= 0.009,
Τ= 293 Κ.
Source of material
The compound was synthesized as described in [1].
Discussion
Almost stoichiometric transparent crystals of L12S were avail- able. The lithium site is partially occupied with occupation factor of 0.972(7). The atomic displacement factor of the alcaline ion is relatively high, showing the tendency of this compound to be- come a ionic conductor at high temperature [2].
References
1. Moret, J. M.; Bill, H.: Experimental determination of the spin-stress coef- ficients of Gd3+ in the new host cystal NaîS. Phys. Stat. Sol. (A) 41 (1977)
163.
2. Bertheville, B.; Bill, H.; Hagemann, H.: Experimental Raman scattering investigation of phonon anharmonicity effects in L12S. J. Phys. Condens.
Matter 10 (1998) 2155.
3. Hall, S. R.; Flack, M. D.; Steward, J. M.: Editors. Xtal3.2 User's Manual.
University of Western Australia, Lamb, Perth 1992.
* Correspondence author (e-mail: frank.kubel+el71 @tuwien.ac.at)
