Materials Data on Tm2S3 by Materials Project

Abstract

Tm2S3 is Stibnite structured and 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 7-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.77–3.32 Å. In the second Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.78 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tm3+ atoms to form a mixture of distorted edge and corner-sharing STm5 square pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to five Tm3+ atoms. In the third S2- site, S2- is bonded to five Tm3+ atoms to form a mixture of distorted edge and corner-sharing STm5 trigonal bipyramids.