Materials Data on Nb3Ni3C by Materials Project

Abstract

Nb3Ni3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to six Ni and two equivalent C atoms. There are a spread of Nb–Ni bond distances ranging from 2.75–2.87 Å. Both Nb–C bond lengths are 2.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form NiNb6Ni6 cuboctahedra that share edges with six equivalent CNb6 octahedra and faces with six equivalent NiNb6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Nb and six Ni atoms. All Ni–Ni bond lengths are 2.59 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 NiNb6Ni6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°.