Materials Data on YbGdS3 by Materials Project

Abstract

YbGdS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.74–2.93 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.79–3.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Gd3+ atoms. In the second S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent Gd3+ atoms to form distorted SYb3Gd2 trigonal bipyramids that share corners with eight equivalent SYb2Gd3 square pyramids, edges with two equivalent SYb2Gd3 square pyramids, and edges with four equivalent SYb3Gd2 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Gd3+ atoms to form distorted SYb2Gd3 square pyramids that share corners with eight equivalent SYb3Gd2 trigonal bipyramids, edges with four equivalent SYb2Gd3 square pyramids, and edges with two equivalent SYb3Gd2 trigonal bipyramids.