Materials Data on CsLi2I3 by Materials Project
CsLi2I3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Cs–I bond lengths are 4.01 Å. Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.84 Å) Li–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second I1- site, I1- is bonded to four equivalent Li1+ atoms to form corner-sharing ILi4 tetrahedra.
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