Materials Data on Ta4Ni2N by Materials Project

Abstract

Ta4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ta–Ni bond lengths are 2.50 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.78 Å) and two longer (3.04 Å) Ta–Ni bond lengths. Both Ta–N bond lengths are 2.17 Å. Ni is bonded in a 12-coordinate geometry to nine Ta and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.66 Å. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 37°.