Materials Data on Nb4Co2N by Materials Project

Abstract

Nb4Co2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Nb–Co bond lengths are 2.49 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent N atoms. There are two shorter (2.82 Å) and two longer (3.03 Å) Nb–Co bond lengths. Both Nb–N bond lengths are 2.18 Å. Co is bonded to nine Nb and three equivalent Co atoms to form distorted CoNb9Co3 cuboctahedra that share corners with six equivalent CoNb9Co3 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with nine equivalent CoNb9Co3 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Co–Co bond lengths are 2.59 Å. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent CoNb9Co3 cuboctahedra, corners with six equivalent NNb6 octahedra, and faces with six equivalent CoNb9Co3 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.