Materials Data on V3Ag by Materials Project

Abstract

V3Ag is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Ag atoms to form VV8Ag4 cuboctahedra that share corners with twelve equivalent VV8Ag4 cuboctahedra, edges with eight equivalent AgV12 cuboctahedra, edges with sixteen VV8Ag4 cuboctahedra, faces with four equivalent AgV12 cuboctahedra, and faces with fourteen VV8Ag4 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.77 Å) V–V bond lengths. All V–Ag bond lengths are 2.77 Å. In the second V site, V is bonded to eight equivalent V and four equivalent Ag atoms to form distorted VV8Ag4 cuboctahedra that share corners with four equivalent VV8Ag4 cuboctahedra, corners with eight equivalent AgV12 cuboctahedra, edges with twenty-four VV8Ag4 cuboctahedra, faces with six equivalent AgV12 cuboctahedra, and faces with twelve VV8Ag4 cuboctahedra. All V–Ag bond lengths are 2.74 Å. Ag is bonded to twelve V atoms to form AgV12 cuboctahedra that share corners with four equivalent AgV12 cuboctahedra, corners with eight equivalent VV8Ag4 cuboctahedra, edges with eight equivalent AgV12 cuboctahedra, edges with sixteen equivalent VV8Ag4 cuboctahedra, faces with four equivalent AgV12 cuboctahedra, and faces with fourteen VV8Ag4 cuboctahedra.