Materials Data on Er11(In3Si2)2 by Materials Project

Abstract

Er11(In3Si2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four equivalent In and three Si atoms. There are two shorter (3.34 Å) and two longer (3.40 Å) Er–In bond lengths. There are a spread of Er–Si bond distances ranging from 3.04–3.15 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.06 Å) and two longer (3.32 Å) Er–In bond lengths. All Er–Si bond lengths are 2.95 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.27 Å) and two longer (3.43 Å) Er–In bond lengths. There are two shorter (2.80 Å) and two longer (3.28 Å) Er–Si bond lengths. In the fourth Er site, Er is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.31 Å) and four longer (3.44 Å) Er–In bond lengths. The Er–Si bond length is 3.44 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Er and two In atoms. There are one shorter (2.91 Å) and one longer (3.02 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Er and four In atoms. Both In–In bond lengths are 2.93 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms.