Materials Data on Sm2S3 by Materials Project

Abstract

Sm2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.82–3.02 Å. In the second Sm3+ site, Sm3+ is bonded to eight S2- atoms to form a mixture of distorted corner, edge, and face-sharing SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.84–3.09 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids.