Materials Data on Tb2S3 by Materials Project

Abstract

Tb2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted edge-sharing TbS7 pentagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.74–2.92 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.75–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, face, and corner-sharing STb5 square pyramids. In the third S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, face, and corner-sharing STb5 trigonal bipyramids.