Materials Data on ZrVW by Materials Project

Abstract

ZrVW crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent V and six equivalent W atoms. There are two shorter (3.11 Å) and four longer (3.12 Å) Zr–V bond lengths. There are two shorter (3.11 Å) and four longer (3.12 Å) Zr–W bond lengths. V is bonded to six equivalent Zr, two equivalent V, and four equivalent W atoms to form distorted VZr6V2W4 cuboctahedra that share corners with eight equivalent WZr6V4W2 cuboctahedra, corners with ten equivalent VZr6V2W4 cuboctahedra, edges with six equivalent VZr6V2W4 cuboctahedra, faces with six equivalent VZr6V2W4 cuboctahedra, and faces with twelve equivalent WZr6V4W2 cuboctahedra. Both V–V bond lengths are 2.66 Å. All V–W bond lengths are 2.66 Å. W is bonded to six equivalent Zr, four equivalent V, and two equivalent W atoms to form distorted WZr6V4W2 cuboctahedra that share corners with eight equivalent VZr6V2W4 cuboctahedra, corners with ten equivalent WZr6V4W2 cuboctahedra, edges with six equivalent WZr6V4W2 cuboctahedra, faces with six equivalent WZr6V4W2 cuboctahedra, and faces with twelve equivalent VZr6V2W4 cuboctahedra. Both W–W bond lengths are 2.66 Å.