Materials Data on V3Fe3C by Materials Project

Abstract

V3Fe3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. V is bonded in a distorted bent 150 degrees geometry to six Fe and two equivalent C atoms. There are two shorter (2.59 Å) and four longer (2.71 Å) V–Fe bond lengths. Both V–C bond lengths are 2.03 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent V and six equivalent Fe atoms to form FeV6Fe6 cuboctahedra that share corners with six equivalent FeV6Fe6 cuboctahedra, edges with six equivalent CV6 octahedra, and faces with fourteen FeV6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.30 Å. In the second Fe site, Fe is bonded to six equivalent V and six Fe atoms to form distorted FeV6Fe6 cuboctahedra that share corners with nine FeV6Fe6 cuboctahedra, corners with three equivalent CV6 octahedra, faces with thirteen FeV6Fe6 cuboctahedra, and faces with three equivalent CV6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Fe–Fe bond lengths are 2.42 Å. C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent FeV6Fe6 cuboctahedra, corners with six equivalent CV6 octahedra, edges with six equivalent FeV6Fe6 cuboctahedra, and faces with six equivalent FeV6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 43°.