Materials Data on Hf2Fe3Si by Materials Project

Abstract

Hf2Fe3Si 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 Fe and three equivalent Si atoms. There are three shorter (2.87 Å) and six longer (2.89 Å) Hf–Fe bond lengths. All Hf–Si bond lengths are 2.90 Å. Fe is bonded to six equivalent Hf, four equivalent Fe, and two equivalent Si atoms to form FeHf6Fe4Si2 cuboctahedra that share corners with four equivalent SiHf6Fe6 cuboctahedra, corners with fourteen equivalent FeHf6Fe4Si2 cuboctahedra, edges with six equivalent FeHf6Fe4Si2 cuboctahedra, faces with six equivalent SiHf6Fe6 cuboctahedra, and faces with twelve equivalent FeHf6Fe4Si2 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.47 Å. Si is bonded to six equivalent Hf and six equivalent Fe atoms to form SiHf6Fe6 cuboctahedra that share corners with twelve equivalent FeHf6Fe4Si2 cuboctahedra, edges with six equivalent SiHf6Fe6 cuboctahedra, faces with two equivalent SiHf6Fe6 cuboctahedra, and faces with eighteen equivalent FeHf6Fe4Si2 cuboctahedra.