Materials Data on Er5Si4 by Materials Project

Abstract

Er5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Er–Si bond distances ranging from 3.00–3.65 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Er–Si bond distances ranging from 2.82–3.00 Å. In the third Er site, Er is bonded to six Si atoms to form distorted corner-sharing ErSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Er–Si bond distances ranging from 2.87–3.26 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom. The Si–Si bond length is 2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom.