Materials Data on CsLiI2 by Materials Project
CsLiI2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.27 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.84 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.84 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to four Cs1+ and two Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms.