Materials Data on Er3FeSi3 by Materials Project

Abstract

Er3FeSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Er–Si bond distances ranging from 2.83–3.13 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.86–3.23 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.07 Å. Fe3+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.46 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.80 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Fe3+, and one Si4- atom.