Materials Data on TmPS by Materials Project

Abstract

TmPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. All Tm–P bond lengths are 3.05 Å. There are a spread of Tm–S bond distances ranging from 2.73–2.86 Å. In the second Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Tm–P bond lengths. There are a spread of Tm–S bond distances ranging from 2.70–2.81 Å. P1- is bonded in a 6-coordinate geometry to four Tm3+ 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 Tm3+ atoms. In the second S2- site, S2- is bonded to five Tm3+ atoms to form a mixture of distorted corner and edge-sharing STm5 trigonal bipyramids.