Materials Data on Yb2S3 by Materials Project

Abstract

Yb2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.72–2.93 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form a mixture of edge and face-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.75–3.04 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb3+ atoms to form distorted edge-sharing SYb5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Yb3+ and one S2- atom. The S–S bond length is 2.13 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom.