Materials Data on Er12In3Fe2 by Materials Project

Abstract

Er12Fe2In3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent In atoms. Both Er–Fe bond lengths are 2.82 Å. Both Er–In bond lengths are 3.43 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to one Fe and three In atoms. The Er–Fe bond length is 2.93 Å. There are a spread of Er–In bond distances ranging from 3.09–3.72 Å. Fe is bonded in a 9-coordinate geometry to eight Er and one Fe atom. The Fe–Fe bond length is 2.18 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the second In site, In is bonded to twelve Er atoms to form a mixture of distorted face and corner-sharing InEr12 cuboctahedra.