Materials Data on SmGdS3 by Materials Project

Abstract

GdSmS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted edge-sharing GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.76–2.93 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Gd3+ and four equivalent Sm3+ atoms to form distorted SSm4Gd square pyramids that share corners with four equivalent SSm4Gd square pyramids, corners with nine SSm2Gd3 trigonal bipyramids, edges with four equivalent SSm4Gd square pyramids, edges with five SSm2Gd3 trigonal bipyramids, and a faceface with one SSm2Gd3 trigonal bipyramid. In the second S2- site, S2- is bonded to three equivalent Gd3+ and two equivalent Sm3+ atoms to form distorted SSm2Gd3 trigonal bipyramids that share corners with three equivalent SSm4Gd square pyramids, corners with eleven SSm2Gd3 trigonal bipyramids, edges with four equivalent SSm4Gd square pyramids, and edges with five SSm2Gd3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Gd3+ and two equivalent Sm3+ atoms to form distorted SSm2Gd3 trigonal bipyramids that share corners with six equivalent SSm4Gd square pyramids, corners with seven equivalent SSm2Gd3 trigonal bipyramids, an edgeedge with one SSm4Gd square pyramid, edges with seven SSm2Gd3 trigonal bipyramids, and a faceface with one SSm4Gd square pyramid.