Materials Data on Nb3Co3C by Materials Project

Abstract

Nb3Co3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to six Co and two equivalent C atoms. There are a spread of Nb–Co bond distances ranging from 2.79–2.83 Å. Both Nb–C bond lengths are 2.18 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share edges with six equivalent CNb6 octahedra and faces with six equivalent CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded in a distorted q6 geometry to six equivalent Nb and six Co atoms. All Co–Co bond lengths are 2.48 Å. C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent CNb6 octahedra and edges with six equivalent CoNb6Co6 cuboctahedra. The corner-sharing octahedral tilt angles are 46°.