Materials Data on In3SnI5 by Materials Project

Abstract

In3SnI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.36 Å) and two longer (3.54 Å) In–I bond lengths. In the second In1+ site, In1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of In–I bond distances ranging from 3.40–3.76 Å. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to four I1- atoms. There are two shorter (3.46 Å) and two longer (3.53 Å) In–I bond lengths. In the fourth In1+ site, In1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.51–3.73 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.08–3.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four In1+ and one Sn2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five In1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two In1+ and two equivalent Sn2+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four In1+ and one Sn2+ atom.