Materials Data on FeRe3 by Materials Project

Abstract

Re3Fe is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Fe atoms to form ReFe4Re8 cuboctahedra that share corners with four equivalent FeRe12 cuboctahedra, corners with fourteen equivalent ReFe4Re8 cuboctahedra, edges with six equivalent FeRe12 cuboctahedra, edges with twelve equivalent ReFe4Re8 cuboctahedra, faces with four equivalent FeRe12 cuboctahedra, and faces with sixteen equivalent ReFe4Re8 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.70–2.74 Å. There are two shorter (2.69 Å) and two longer (2.72 Å) Re–Fe bond lengths. Fe is bonded to twelve equivalent Re atoms to form FeRe12 cuboctahedra that share corners with six equivalent FeRe12 cuboctahedra, corners with twelve equivalent ReFe4Re8 cuboctahedra, edges with eighteen equivalent ReFe4Re8 cuboctahedra, faces with eight equivalent FeRe12 cuboctahedra, and faces with twelve equivalent ReFe4Re8 cuboctahedra.