Materials Data on Ta3Cr3N by Materials Project

Abstract

Cr3Ta3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent N atoms. There are two shorter (2.79 Å) and four longer (2.91 Å) Ta–Cr bond lengths. Both Ta–N bond lengths are 2.17 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with six equivalent CrTa6Cr6 cuboctahedra, edges with six equivalent NTa6 octahedra, and faces with fourteen CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. In the second Cr site, Cr is bonded to six equivalent Ta and six Cr atoms to form distorted CrTa6Cr6 cuboctahedra that share corners with nine CrTa6Cr6 cuboctahedra, corners with three equivalent NTa6 octahedra, faces with thirteen CrTa6Cr6 cuboctahedra, and faces with three equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Cr–Cr bond lengths are 2.55 Å. N is bonded to six equivalent Ta atoms to form NTa6 octahedra that share corners with six equivalent CrTa6Cr6 cuboctahedra, corners with six equivalent NTa6 octahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with six equivalent CrTa6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.