Materials Data on Ta4Fe2N by Materials Project

Abstract

Ta4Fe2N 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 12-coordinate geometry to six equivalent Fe atoms. All Ta–Fe bond lengths are 2.55 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and two equivalent N atoms. Both Ta–Fe bond lengths are 2.68 Å. Both Ta–N bond lengths are 2.18 Å. Fe is bonded in a 12-coordinate geometry to six Ta atoms. N is bonded to six equivalent Ta atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 39°.