Materials Data on Er5Si4 by Materials Project

Abstract

Er5Si4 crystallizes in the monoclinic P2_1/c 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 Si atoms. There are a spread of Er–Si bond distances ranging from 2.82–2.99 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 2.81–2.98 Å. In the third Er site, Er is bonded to six Si atoms to form a mixture of distorted edge, face, and corner-sharing ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Er–Si bond distances ranging from 2.97–3.11 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Er–Si bond distances ranging from 2.93–3.40 Å. In the fifth Er site, Er is bonded to six Si atoms to form a mixture of distorted face and corner-sharing ErSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Er–Si bond distances ranging from 2.89–3.17 Å. There are four 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 2.56 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Er and one Si atom. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Er and one Si atom.