Materials Data on ErPS by Materials Project

Abstract

ErPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Er–P bond lengths are 3.07 Å. There are a spread of Er–S bond distances ranging from 2.75–2.88 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Er–P bond lengths. There are a spread of Er–S bond distances ranging from 2.71–2.82 Å. P1- is bonded in a 6-coordinate geometry to four Er3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P 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 to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids.