Materials Data on Zr2SiNi3 by Materials Project

Abstract

Zr2Ni3Si is Hexagonal Laves-derived structured and 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 Ni and three equivalent Si atoms. There are three shorter (2.79 Å) and six longer (2.94 Å) Zr–Ni bond lengths. All Zr–Si bond lengths are 2.93 Å. Ni is bonded to six equivalent Zr, four equivalent Ni, and two equivalent Si atoms to form NiZr6Si2Ni4 cuboctahedra that share corners with four equivalent SiZr6Ni6 cuboctahedra, corners with fourteen equivalent NiZr6Si2Ni4 cuboctahedra, edges with six equivalent NiZr6Si2Ni4 cuboctahedra, faces with six equivalent SiZr6Ni6 cuboctahedra, and faces with twelve equivalent NiZr6Si2Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to six equivalent Zr and six equivalent Ni atoms to form SiZr6Ni6 cuboctahedra that share corners with twelve equivalent NiZr6Si2Ni4 cuboctahedra, edges with six equivalent SiZr6Ni6 cuboctahedra, faces with two equivalent SiZr6Ni6 cuboctahedra, and faces with eighteen equivalent NiZr6Si2Ni4 cuboctahedra.