Materials Data on Er3Ir2 by Materials Project

Abstract

Er3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.87–3.45 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Er–Ir bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.84–3.20 Å. In the fourth Er site, Er is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Er–Ir bond lengths are 2.88 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.76–3.42 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Er atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Er atoms.