Materials Data on TbPS4 by Materials Project

Abstract

TbPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.01 Å) Tb–S bond lengths. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) Tb–S bond lengths. 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 Tb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Tb3+ and one P5+ atom.