DOI: 10.17188/1672651
title: Materials Data on In4As5(BrO4)3 by Materials Project

description: In4As5(O4Br)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In4As5(O4Br)3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO7 pentagonal bipyramids and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.25 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO7 pentagonal bipyramids and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.23 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share edges with two InO6 octahedra and an edgeedge with one InO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. In the fourth In3+ site, In3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.17–2.50 Å. In the fifth In3+ site, In3+ is bonded in a tetrahedral geometry to one O2- and three Br1- atoms. The In–O bond length is 2.08 Å. There are two shorter (2.53 Å) and one longer (2.56 Å) In–Br bond lengths. There are five inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.86 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.86 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.88 Å. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.93 Å. In the fifth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two In3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two In3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two As3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two As3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two In3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one As3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two As3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.