Materials Data on In2Br3 by Materials Project

Abstract

InIn7Br12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four indium molecules and one In7Br12 framework. In the In7Br12 framework, there are seven inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.60 Å) and one longer (2.67 Å) In–Br bond lengths. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.66 Å. In the third In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.64 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.17–3.39 Å. In the fifth In+1.50+ site, In+1.50+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.35–3.54 Å. In the sixth In+1.50+ site, In+1.50+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (3.26 Å) and two longer (3.37 Å) In–Br bond lengths. In the seventh In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are two shorter (2.64 Å) and one longer (2.66 Å) In–Br bond lengths. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two In+1.50+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.50+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.50+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three In+1.50+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.50+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.50+ atom. In the eleventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two In+1.50+ atoms. In the twelfth Br1- site, Br1- is bonded in a 3-coordinate geometry to three In+1.50+ atoms.