Materials Data on ZrVMo by Materials Project

Abstract

ZrVMo 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 Mo atoms. All Zr–V bond lengths are 3.10 Å. There are two shorter (3.10 Å) and four longer (3.13 Å) Zr–Mo bond lengths. V is bonded to six equivalent Zr, two equivalent V, and four equivalent Mo atoms to form distorted VZr6V2Mo4 cuboctahedra that share corners with eight equivalent MoZr6V4Mo2 cuboctahedra, corners with ten equivalent VZr6V2Mo4 cuboctahedra, edges with six equivalent VZr6V2Mo4 cuboctahedra, faces with six equivalent VZr6V2Mo4 cuboctahedra, and faces with twelve equivalent MoZr6V4Mo2 cuboctahedra. Both V–V bond lengths are 2.68 Å. All V–Mo bond lengths are 2.65 Å. Mo is bonded to six equivalent Zr, four equivalent V, and two equivalent Mo atoms to form distorted MoZr6V4Mo2 cuboctahedra that share corners with eight equivalent VZr6V2Mo4 cuboctahedra, corners with ten equivalent MoZr6V4Mo2 cuboctahedra, edges with six equivalent MoZr6V4Mo2 cuboctahedra, faces with six equivalent MoZr6V4Mo2 cuboctahedra, and faces with twelve equivalent VZr6V2Mo4 cuboctahedra. Both Mo–Mo bond lengths are 2.64 Å.