Materials Data on Ho2S3 by Materials Project

Abstract

Ho2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–2.97 Å. In the second Ho3+ site, Ho3+ is bonded to eight S2- atoms to form distorted edge-sharing HoS8 hexagonal bipyramids. There are a spread of Ho–S bond distances ranging from 2.75–3.05 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.71–3.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted corner, edge, and face-sharing SHo5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ho3+ atoms. In the third S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted corner, edge, and face-sharing SHo5 square pyramids.