Materials Data on In5Br7 by Materials Project

Abstract

In5Br7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent In+1.40+ sites. In the first In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. There are one shorter (3.14 Å) and one longer (3.17 Å) In–Br bond lengths. In the second In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the third In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.19 Å. In the fourth In+1.40+ site, In+1.40+ is bonded in a distorted single-bond geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.03–3.46 Å. In the fifth In+1.40+ site, In+1.40+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.14 Å. In the sixth In+1.40+ site, In+1.40+ is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of In–Br bond distances ranging from 3.14–3.49 Å. In the seventh In+1.40+ site, In+1.40+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.04–3.45 Å. In the eighth In+1.40+ site, In+1.40+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 3.14–3.47 Å. In the ninth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.60–2.65 Å. In the tenth In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.62–2.64 Å. In the eleventh In+1.40+ site, In+1.40+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 2.61–2.65 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three In+1.40+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to two In+1.40+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one In+1.40+ atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two In+1.40+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted single-bond geometry to two In+1.40+ atoms. In the thirteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four In+1.40+ atoms to form distorted edge-sharing BrIn4 tetrahedra.