Materials Data on ErPS4 by Materials Project

Abstract

ErPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd 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 eight S2- atoms. There are four shorter (2.81 Å) and four longer (2.99 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Er–S bond lengths are 2.89 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Er3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom.