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Preparation, Crystal Structure, Physical Properties, and Electronic Band Structure of TlTaS 3
Author(s) -
Teske Christoph L.,
Bensch Wolfgang,
Perlov Alexander,
Ebert Hubert
Publication year - 2002
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/1521-3749(200207)628:7<1511::aid-zaac1511>3.0.co;2-p
Subject(s) - crystallography , isostructural , crystal structure , octahedron , chemistry , ion , organic chemistry
TlTaS 3 was prepared by applying a sequence of two melting processes with mixtures of Tl 2 S, Ta, and S having different molar metal to sulphur ratios. TlTaS 3 crystallises in space group Pnma with a = 9.228(3)Å, b = 3.5030(6)Å, c = 14.209(3)Å, V = 459.3(2)Å 3 , Z = 4. The structure is closely related to the NH 4 CdCl 3 ‐type. Characteristic features of the structure are chains of edge‐sharing [Ta(+5)S 4 S 2/2 ] 2 double octahedra running along [010]. These columns are linked by Tl + ions. The Tl + ion is surrounded by eight S 2— anions to form a distorted bi‐capped trigonal prism. The Tl + ions are shifted from the centre of the trigonal prism toward one of the rectangular faces. This is discussed in context with other isostructural compounds. TlTaS 3 is a semiconductor. The electronic structure is discussed on the base of band structure calculations performed within the framework of density functional theory.