Materials Data on YbSI by Materials Project

Abstract

YbSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Yb–S bond lengths. There are a spread of Yb–I bond distances ranging from 3.57–3.65 Å. In the second Yb3+ site, Yb3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Yb–S bond lengths are 2.69 Å. All Yb–I bond lengths are 3.74 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Yb3+ and six I1- atoms. There are a spread of S–I bond distances ranging from 3.64–3.73 Å. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Yb3+ and six equivalent I1- atoms. All S–I bond lengths are 3.56 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to six Yb3+ and six S2- atoms. In the second I1- site, I1- is bonded to six equivalent Yb3+ and six equivalent S2- atoms to form distorted face-sharing IYb6S6 cuboctahedra.