Materials Data on InSnCl3 by Materials Project

Abstract

InSnCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.26–3.40 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.89–3.25 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.96–3.26 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.75–3.14 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.81–3.15 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.62–3.08 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 3.05–3.10 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.65–3.01 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one In1+ and three Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two In1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one In1+ and two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded to two equivalent In1+ and two Sn2+ atoms to form distorted edge-sharing ClIn2Sn2 tetrahedra.