Materials Data on Hf2SiNi3 by Materials Project

Abstract

Hf2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Si atoms. There are three shorter (2.77 Å) and six longer (2.92 Å) Hf–Ni bond lengths. All Hf–Si bond lengths are 2.91 Å. Ni is bonded to six equivalent Hf, four equivalent Ni, and two equivalent Si atoms to form NiHf6Si2Ni4 cuboctahedra that share corners with four equivalent SiHf6Ni6 cuboctahedra, corners with fourteen equivalent NiHf6Si2Ni4 cuboctahedra, edges with six equivalent NiHf6Si2Ni4 cuboctahedra, faces with six equivalent SiHf6Ni6 cuboctahedra, and faces with twelve equivalent NiHf6Si2Ni4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.42 Å. Si is bonded to six equivalent Hf and six equivalent Ni atoms to form SiHf6Ni6 cuboctahedra that share corners with twelve equivalent NiHf6Si2Ni4 cuboctahedra, edges with six equivalent SiHf6Ni6 cuboctahedra, faces with two equivalent SiHf6Ni6 cuboctahedra, and faces with eighteen equivalent NiHf6Si2Ni4 cuboctahedra.