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) 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.
Huang
Fu Qiang
FQ
Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA.
Flaschenriem
Christine
C
Brazis
Paul
P
Kannewurf
Carl R
CR
Ibers
James A
JA