Materials Data on Zr2V3Fe by Materials Project

Abstract

Zr2V3Fe 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, nine equivalent V, and three equivalent Fe atoms. There are one shorter (3.07 Å) and three longer (3.18 Å) Zr–Zr bond lengths. There are three shorter (2.94 Å) and six longer (3.03 Å) Zr–V bond lengths. All Zr–Fe bond lengths are 3.06 Å. V is bonded to six equivalent Zr, four equivalent V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen equivalent VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V4Fe2 cuboctahedra, faces with six equivalent FeZr6V6 cuboctahedra, and faces with twelve equivalent VZr6V4Fe2 cuboctahedra. All V–V bond lengths are 2.61 Å. Both V–Fe bond lengths are 2.53 Å. Fe is bonded to six equivalent Zr and six equivalent V atoms to form FeZr6V6 cuboctahedra that share corners with six equivalent FeZr6V6 cuboctahedra, corners with twelve equivalent VZr6V4Fe2 cuboctahedra, edges with six equivalent FeZr6V6 cuboctahedra, and faces with eighteen equivalent VZr6V4Fe2 cuboctahedra.