Materials Data on Zr2V3Si by Materials Project

Abstract

Zr2V3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent V and three equivalent Si atoms. There are three shorter (3.02 Å) and six longer (3.06 Å) Zr–V bond lengths. All Zr–Si bond lengths are 3.00 Å. V is bonded to six equivalent Zr, four equivalent V, and two equivalent Si atoms to form VZr6V4Si2 cuboctahedra that share corners with four equivalent SiZr6V6 cuboctahedra, corners with fourteen equivalent VZr6V4Si2 cuboctahedra, edges with six equivalent VZr6V4Si2 cuboctahedra, faces with six equivalent SiZr6V6 cuboctahedra, and faces with twelve equivalent VZr6V4Si2 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.68 Å) V–V bond lengths. Both V–Si bond lengths are 2.66 Å. Si is bonded to six equivalent Zr and six equivalent V atoms to form SiZr6V6 cuboctahedra that share corners with twelve equivalent VZr6V4Si2 cuboctahedra, edges with six equivalent SiZr6V6 cuboctahedra, faces with two equivalent SiZr6V6 cuboctahedra, and faces with eighteen equivalent VZr6V4Si2 cuboctahedra.