Materials Data on CeDyS3 by Materials Project

Abstract

DyCeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to seven S2- atoms to form distorted edge-sharing DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.75–2.91 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.12 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Ce3+ atoms to form distorted SCe2Dy3 trigonal bipyramids that share corners with six equivalent SCe4Dy square pyramids, corners with seven equivalent SCe2Dy3 trigonal bipyramids, an edgeedge with one SCe4Dy square pyramid, edges with seven SCe2Dy3 trigonal bipyramids, and a faceface with one SCe4Dy square pyramid. In the second S2- site, S2- is bonded to one Dy3+ and four equivalent Ce3+ atoms to form distorted SCe4Dy square pyramids that share corners with four equivalent SCe4Dy square pyramids, corners with nine SCe2Dy3 trigonal bipyramids, edges with four equivalent SCe4Dy square pyramids, edges with five SCe2Dy3 trigonal bipyramids, and a faceface with one SCe2Dy3 trigonal bipyramid. In the third S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Ce3+ atoms to form distorted SCe2Dy3 trigonal bipyramids that share corners with three equivalent SCe4Dy square pyramids, corners with eleven SCe2Dy3 trigonal bipyramids, edges with four equivalent SCe4Dy square pyramids, and edges with five SCe2Dy3 trigonal bipyramids.