Inorganic Chemistry, Vol.42, No.10, 3194-3198, 2003
Synthesis, structure, electrical properties, and band structure calculations of TiAsTe
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) Angstrom, b = 5.249(1) Angstrom, c = 12,794(3) Angstrom, V = 240.0(1) Angstrom(3). The structure, which is of the NbPS structure type, is a three-dimensional extended framework built from bicapped TiAs4Te4 trigonal prisms. It may be considered to comprise (2)(infinity)[TiTe] slabs perpendicular to [001] that are interspersed with linear (1)(infinity)[As] chains running along [010]. The As-As distances alternate at 2.554(2) and 2.695(2) Angstrom. 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.