Materials Data on Be12Fe by Materials Project

Abstract

Be12Fe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Fe atoms to form distorted BeBe10Fe2 cuboctahedra that share corners with ten equivalent BeBe10Fe2 cuboctahedra, edges with four equivalent BeBe10Fe2 cuboctahedra, faces with four equivalent FeBe20 cuboctahedra, and faces with six equivalent BeBe10Fe2 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.04–2.17 Å. Both Be–Fe bond lengths are 2.73 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Fe atoms. There are a spread of Be–Be bond distances ranging from 2.12–2.35 Å. Both Be–Fe bond lengths are 2.53 Å. In the third Be site, Be is bonded in a 10-coordinate geometry to thirteen Be and one Fe atom. There are one shorter (2.20 Å) and four longer (2.57 Å) Be–Be bond lengths. The Be–Fe bond length is 2.47 Å. Fe is bonded to twenty Be atoms to form distorted FeBe20 cuboctahedra that share corners with eight equivalent FeBe20 cuboctahedra, faces with two equivalent FeBe20 cuboctahedra, and faces with sixteen equivalent BeBe10Fe2 cuboctahedra.