Materials Data on Er2S2O by Materials Project

Abstract

Er2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Er–S bond distances ranging from 2.72–2.93 Å. The Er–O bond length is 2.23 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to three S2- and three equivalent O2- atoms. There are a spread of Er–S bond distances ranging from 2.76–2.93 Å. There are two shorter (2.24 Å) and one longer (2.27 Å) Er–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.