Materials Data on Er6I7 by Materials Project

Abstract

Er6I7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to four I atoms. There are a spread of Er–I bond distances ranging from 2.99–3.29 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three I atoms. There are two shorter (3.20 Å) and one longer (3.27 Å) Er–I bond lengths. In the third Er site, Er is bonded in a 4-coordinate geometry to five I atoms. There are a spread of Er–I bond distances ranging from 3.04–3.88 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Er atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Er atoms.