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Title: Synthesis, structure and theoretical studies of a new ternary non-centrosymmetric beta-LaGaS{sub 3}

New ternary beta-LaGaS{sub 3} has been synthesized from the stoichiometric mixture of elements by a conventional solid-state reaction at 1100 deg. C and annealed at 820 deg. C. This compound represents a new structure type that crystallizes in a non-centrosymmetric orthorhombic space group Pna2{sub 1} (No.33) with a=10.405(1) A, b=21.984(2) A, c=6.0565(5) A, and Z=12, and features the wavy GaS{sub 4} tetrahedron chains that are separated by La{sup 3+} cations. Detailed structural differences between the title compound and its isomer, monoclinic alpha-LaGaS{sub 3}, are discussed. With the aid of WIEN2k package, the absorption spectra and electronic structures as well as the refractive indexes, absorption coefficients and reflectivities of two types of LaGaS{sub 3} have been calculated. The calculated band gap and the absorption edge of beta-LaGaS{sub 3} agree well with the experimental measurements. And a weak NLO response of beta-LaGaS{sub 3} has been detected. - Graphical abstract: New non-centrosymmeteic ternary lanthanum gallium sulfide, beta-LaGaS{sub 3}, features the wavy GaS{sub 4} tetrahedron chains that are separated by La{sup 3+} cations has been synthesized by a solid state reaction. Such an orthorhombic beta-LaGaS{sub 3} is isomeric with the monoclinic alpha-LaGaS{sub 3}. Detailed structural differences between the title compound and its isomer, monoclinicmore » alpha-LaGaS{sub 3}, are discussed. The absorption spectra and electronic structures of both types of LaGaS{sub 3} have been calculated with the aid of WIEN2k package as well as the refractive indexes, absorption coefficients and reflectivities. The calculated band gap and absorption edge of beta-LaGaS{sub 3} agree well with the experimental measurements. And a weak NLO response of beta-LaGaS{sub 3} has been detected.« less
Authors:
;  [1] ;  [2] ;  [1] ;  [1]
  1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences Fuzhou, Fujian 350002 (China)
  2. (China)
Publication Date:
OSTI Identifier:
21372503
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 183; Journal Issue: 2; Other Information: DOI: 10.1016/j.jssc.2009.11.030; PII: S0022-4596(09)00559-3; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION; ABSORPTION SPECTRA; ANNEALING; CATIONS; ELECTRONIC STRUCTURE; GALLIUM SULFIDES; LANTHANUM IONS; LANTHANUM SULFIDES; MONOCLINIC LATTICES; ORTHORHOMBIC LATTICES; REFLECTIVITY; REFRACTIVE INDEX; SPACE GROUPS; SYNTHESIS; TEMPERATURE RANGE 1000-4000 K CHALCOGENIDES; CHARGED PARTICLES; CRYSTAL LATTICES; CRYSTAL STRUCTURE; GALLIUM COMPOUNDS; HEAT TREATMENTS; IONS; LANTHANUM COMPOUNDS; OPTICAL PROPERTIES; PHYSICAL PROPERTIES; RARE EARTH COMPOUNDS; SORPTION; SPECTRA; SULFIDES; SULFUR COMPOUNDS; SURFACE PROPERTIES; SYMMETRY GROUPS; TEMPERATURE RANGE