Materials Data on ZrVCr by Materials Project

Abstract

ZrCrV is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent V, and six equivalent Cr atoms. There are two shorter (3.10 Å) and two longer (3.19 Å) Zr–Zr bond lengths. There are four shorter (2.96 Å) and two longer (3.04 Å) Zr–V bond lengths. There are two shorter (2.98 Å) and four longer (3.06 Å) Zr–Cr bond lengths. V is bonded to six equivalent Zr, two equivalent V, and four equivalent Cr atoms to form VZr6V2Cr4 cuboctahedra that share corners with eight equivalent CrZr6V4Cr2 cuboctahedra, corners with ten equivalent VZr6V2Cr4 cuboctahedra, edges with six equivalent VZr6V2Cr4 cuboctahedra, faces with six equivalent VZr6V2Cr4 cuboctahedra, and faces with twelve equivalent CrZr6V4Cr2 cuboctahedra. Both V–V bond lengths are 2.64 Å. All V–Cr bond lengths are 2.57 Å. Cr is bonded to six equivalent Zr, four equivalent V, and two equivalent Cr atoms to form CrZr6V4Cr2 cuboctahedra that share corners with eight equivalent VZr6V2Cr4 cuboctahedra, corners with ten equivalent CrZr6V4Cr2 cuboctahedra, edges with six equivalent CrZr6V4Cr2 cuboctahedra, faces with six equivalent CrZr6V4Cr2 cuboctahedra, and faces with twelve equivalent VZr6V2Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å.