Materials Data on Zr2VNi3 by Materials Project

Abstract

Zr2VNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Ni atoms. There are three shorter (3.04 Å) and one longer (3.11 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 2.94 Å. There are three shorter (2.84 Å) and six longer (2.96 Å) Zr–Ni bond lengths. V is bonded to six equivalent Zr and six equivalent Ni atoms to form VZr6Ni6 cuboctahedra that share corners with six equivalent VZr6Ni6 cuboctahedra, corners with twelve equivalent NiZr6V2Ni4 cuboctahedra, edges with six equivalent VZr6Ni6 cuboctahedra, and faces with eighteen equivalent NiZr6V2Ni4 cuboctahedra. All V–Ni bond lengths are 2.47 Å. Ni is bonded to six equivalent Zr, two equivalent V, and four equivalent Ni atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent VZr6Ni6 cuboctahedra, corners with fourteen equivalent NiZr6V2Ni4 cuboctahedra, edges with six equivalent NiZr6V2Ni4 cuboctahedra, faces with six equivalent VZr6Ni6 cuboctahedra, and faces with twelve equivalent NiZr6V2Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å.