Materials Data on InI2Br by Materials Project

Abstract

InI2Br is Chromium trichloride-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InI2Br sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four I1- and two Br1- atoms to form edge-sharing InI4Br2 octahedra. There are a spread of In–I bond distances ranging from 2.94–2.97 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) In–Br bond lengths. In the second In3+ site, In3+ is bonded to four I1- and two Br1- atoms to form edge-sharing InI4Br2 octahedra. There are a spread of In–I bond distances ranging from 2.94–2.96 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) In–Br bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two In3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two In3+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two In3+ atoms.