Materials Data on Ta(NiTe)2 by Materials Project

Abstract

Ta(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta(NiTe)2 sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 11-coordinate geometry to eight Ni and three Te atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.76 Å. There are two shorter (2.90 Å) and one longer (2.95 Å) Ta–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Ta, two equivalent Ni, and three Te atoms. There are one shorter (2.41 Å) and one longer (2.53 Å) Ni–Ni bond lengths. There are one shorter (2.53 Å) and two longer (2.57 Å) Ni–Te bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Ta, two equivalent Ni, and three Te atoms. There are one shorter (2.54 Å) and two longer (2.57 Å) Ni–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ta and four Ni atoms.