Intersubsystem chemical bonds in the misfit layer compounds (LaS)(1.13)TaS(2) and (LaS)(1.14)NbS(2)

Acta Crystallographica. Section B, Structural Science
A Jobst, Sander van Smaalen

Abstract

The modulated structures of incommensurate composite crystals (La(0.912)S)(1.13)TaS(2) at room temperature and of (La(0.949)S)(1.14)NbS(2) at T = 115 K are refined against high-resolution X-ray data. The compounds are isostructural with superspace group F'm2m(alpha,0,0)00s. For (LaS)(1.13)TaS(2), lattice parameters of the first subsystem TaS(2) were obtained as a = 3.2922 (1), b = 5.7776 (2) and c = 23.013 (2) A. For the second subsystem LaS, the same b and c parameters were found, but a = 5.8090 (8) A. Refinements led to a final structure model with R = 0.036 for 4767 observed unique reflections (R = 0.023 for 2147 main reflections, R = 0.099 for 1554 first-order satellites and R = 0.112 for 1042 second-order satellites). The final model includes modulation parameters up to the second-order harmonics for the displacements of the atoms, for the occupational parameters and for the temperature parameters. A clear correlation is found between the relative positions of the subsystems, the displacement modulation, the occupational modulation and the modulation of the temperature parameters. The analysis shows that the variations in environments are resolved by correlated variations in the temperature factors. For (LaS)(1.14)NbS(2), ...Continue Reading

Citations

May 19, 2011·Acta Crystallographica. Section B, Structural Science·Liang LiSander van Smaalen
Sep 25, 2007·Chemistry, an Asian Journal·Junliang SunJianhua Lin

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