Materials Data on TaNi2TeSe by Materials Project

Abstract

TaNi2TeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TaNi2TeSe sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 2-coordinate geometry to eight Ni, one Te, and two equivalent Se atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.74 Å. The Ta–Te bond length is 3.01 Å. Both Ta–Se bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. There are one shorter (2.43 Å) and one longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.39 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.38 Å. Te is bonded in a 4-coordinate geometry to one Ta and four Ni atoms. Se is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms.