Materials Data on Cs3LaI6 by Materials Project
Cs3LaI6 crystallizes in the tetragonal P4_2/m 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 equivalent I1- atoms. There are four shorter (4.02 Å) and four longer (4.03 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.55 Å. La3+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.17 Å) and four longer (3.19 Å) La–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and one La3+ atom.