Materials Data on TbSI by Materials Project

Abstract

TbSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. All Tb–S bond lengths are 2.63 Å. There are a spread of Tb–I bond distances ranging from 3.64–3.68 Å. In the second Tb3+ site, Tb3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Tb–S bond lengths are 2.63 Å. All Tb–I bond lengths are 3.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Tb3+ and six I1- atoms. There are four shorter (3.67 Å) and two longer (3.68 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Tb3+ and six equivalent I1- atoms. All S–I bond lengths are 3.65 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Tb3+ and six S2- atoms to form a mixture of distorted face and edge-sharing ITb6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Tb3+ and six equivalent S2- atoms to form a mixture of distorted face and edge-sharing ITb6S6 cuboctahedra.