Synthesis, structure, electrical properties, and band structure calculations of TiAsTe

Fu Qiang Huang; Christine Flaschenriem; Paul Brazis; Carl R Kannewurf; James A Ibers

doi:10.1021/ic020688b

Synthesis, structure, electrical properties, and band structure calculations of TiAsTe

Inorg Chem. 2003 May 19;42(10):3194-8. doi: 10.1021/ic020688b.

Authors

Fu Qiang Huang¹, Christine Flaschenriem, Paul Brazis, Carl R Kannewurf, James A Ibers

Affiliation

¹ Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA.

PMID: 12739959
DOI: 10.1021/ic020688b

Abstract

The new compound TiAsTe has been synthesized by the reaction of the elements in a LiCl/KCl flux at 923 K. The compound crystallizes with four formula units in space group Immm of the orthorhombic system in a cell at 153 K of a = 3.5730(8) A, b = 5.249(1) A, c = 12.794(3) A, V = 240.0(1) A(3). The structure, which is of the NbPS structure type, is a three-dimensional extended framework built from bicapped TiAs(4)Te(4) trigonal prisms. It may be considered to comprise infinity (2) [TiTe] slabs perpendicular to [001] that are interspersed with linear infinity (1)[As] chains running along [010]. The As-As distances alternate at 2.554(2) and 2.695(2) A. Electrical and thermopower measurements indicate that TiAsTe is an n-type metallic compound. Density functional theory calculations help rationalize the chemical bonding and physical properties.