DOI: 10.17188/1674831
title: Materials Data on VCo3 by Materials Project

description: Co3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six equivalent V and six equivalent Co atoms to form VV6Co6 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with six CoCo12 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve equivalent CoV3Co9 cuboctahedra. All V–V bond lengths are 2.53 Å. All V–Co bond lengths are 2.57 Å. In the second V site, V is bonded to six equivalent V and six Co atoms to form VV6Co6 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with eleven CoV3Co13 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with sixteen CoV3Co9 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with fifteen CoV3Co13 cuboctahedra. All V–V bond lengths are 2.53 Å. All V–Co bond lengths are 2.57 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to three equivalent V and nine Co atoms to form CoV3Co9 cuboctahedra that share corners with twelve CoV3Co9 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve CoV3Co9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Co–Co bond lengths. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with six equivalent CoCo12 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded to three equivalent V and nine Co atoms to form CoV3Co9 cuboctahedra that share corners with seventeen CoV3Co13 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with sixteen CoV3Co13 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with fifteen CoV3Co9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to sixteen Co atoms to form CoCo16 cuboctahedra that share corners with six VV6Co6 cuboctahedra, corners with sixteen CoV3Co9 cuboctahedra, edges with six VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, and faces with thirty-four CoV3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.53–5.06 Å. In the fifth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six VV6Co6 cuboctahedra, corners with eleven CoCo12 cuboctahedra, edges with six VV6Co6 cuboctahedra, edges with sixteen CoV3Co9 cuboctahedra, and faces with twenty-one CoV3Co9 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.53 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to three equivalent V and thirteen Co atoms to form CoV3Co13 cuboctahedra that share corners with five equivalent VV6Co6 cuboctahedra, corners with seventeen CoV3Co9 cuboctahedra, edges with four equivalent VV6Co6 cuboctahedra, edges with twenty CoV3Co9 cuboctahedra, faces with nine equivalent VV6Co6 cuboctahedra, and faces with twenty-five CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.53–5.06 Å.