Materials Data on Ho2S3 by Materials Project

Abstract

Ho2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.80–3.33 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing HoS7 pentagonal bipyramids. There are a spread of Ho–S bond distances ranging from 2.73–2.80 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to five Ho3+ atoms. In the second S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 square pyramids. In the third S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 trigonal bipyramids.