Materials Data on VCo3 by Materials Project

Abstract

Co3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV4Co8 cuboctahedra, edges with eighteen CoV4Co8 cuboctahedra, faces with eight equivalent VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.50 Å) V–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent V and eight equivalent Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with four equivalent VCo12 cuboctahedra, corners with fourteen CoV4Co8 cuboctahedra, edges with six equivalent VCo12 cuboctahedra, edges with twelve equivalent CoV4Co8 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with sixteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.55 Å. In the second Co site, Co is bonded to four equivalent V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with four equivalent VCo12 cuboctahedra, corners with fourteen CoV4Co8 cuboctahedra, edges with six equivalent VCo12 cuboctahedra, edges with twelve CoV4Co8 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with sixteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.55 Å.