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. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with twelve VCo12 cuboctahedra, edges with twenty-four CoV4Co8 cuboctahedra, faces with six equivalent VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.49 Å) V–Co bond lengths. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six CoV4Co8 cuboctahedra, corners with nine VCo12 cuboctahedra, edges with twenty-one CoV4Co8 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.45–2.53 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the second Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the third Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å. In the fourth Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. The Co–V bond length is 2.48 Å. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å.