Materials Data on Zr2Fe3Si by Materials Project

Abstract

Zr2Fe3Si 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 four equivalent Zr, nine equivalent Fe, and three equivalent Si atoms. There are one shorter (3.00 Å) and three longer (3.06 Å) Zr–Zr bond lengths. There are three shorter (2.90 Å) and six longer (2.91 Å) Zr–Fe bond lengths. All Zr–Si bond lengths are 2.93 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Si atoms to form FeZr6Fe4Si2 cuboctahedra that share corners with four equivalent SiZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Fe4Si2 cuboctahedra, edges with six equivalent FeZr6Fe4Si2 cuboctahedra, faces with six equivalent SiZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Fe4Si2 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.49 Å. Si is bonded to six equivalent Zr and six equivalent Fe atoms to form SiZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr6Fe4Si2 cuboctahedra, edges with six equivalent SiZr6Fe6 cuboctahedra, faces with two equivalent SiZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Fe4Si2 cuboctahedra.