Materials Data on LuSI by Materials Project
LuSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a trigonal planar geometry to three S2- and six I1- atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) Lu–S bond lengths. There are two shorter (3.59 Å) and four longer (3.62 Å) Lu–I bond lengths. In the second Lu3+ site, Lu3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Lu–S bond lengths are 2.56 Å. All Lu–I bond lengths are 3.64 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Lu3+ and six I1- atoms. There are four shorter (3.62 Å) and two longer (3.64 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Lu3+ and six equivalent I1- atoms. All S–I bond lengths are 3.59 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Lu3+ and six S2- atoms to form a mixture of distorted edge and face-sharing ILu6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Lu3+ and six equivalent S2- atoms to form a mixture of distorted edge and face-sharing ILu6S6 cuboctahedra.