Materials Data on Er2SiSO4 by Materials Project

Abstract

Er2SiSO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Er–S bond lengths. There are a spread of Er–O bond distances ranging from 2.37–2.56 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. Both Er–S bond lengths are 2.76 Å. There are a spread of Er–O bond distances ranging from 2.24–2.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three 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.