Materials Data on CsSnI3 by Materials Project

Abstract

CsSnI3 crystallizes in the tetragonal P4/mbm 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 four shorter (4.10 Å) and four longer (4.41 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight I1- atoms. There are four shorter (4.10 Å) and four longer (4.41 Å) Cs–I bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (3.15 Å) and four longer (3.16 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (3.15 Å) and four longer (3.16 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two Sn2+ atoms. In the second I1- site, I1- is bonded to four Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner and edge-sharing ICs4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°.