Materials Data on Er2SiO5 by Materials Project

Abstract

Er2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ErO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.29 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.62 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Er3+ atoms to form edge-sharing OEr4 tetrahedra.