Materials Data on TaNiTe2 by Materials Project

Abstract

TaNiTe2 crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one TaNiTe2 sheet oriented in the (0, 1, 0) direction. Ta3+ is bonded in a 6-coordinate geometry to four Te2- atoms. There are two shorter (2.80 Å) and two longer (2.84 Å) Ta–Te bond lengths. Ni1+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing NiTe4 trigonal pyramids. There are two shorter (2.57 Å) and two longer (2.61 Å) Ni–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two equivalent Ni1+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two equivalent Ni1+ atoms.