Materials Data on InSeI by Materials Project

Abstract

InSeI crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two InSeI ribbons oriented in the (1, 0, 0) direction. there are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Se2- and one I1- atom to form corner-sharing InSe3I tetrahedra. There are a spread of In–Se bond distances ranging from 2.66–2.70 Å. The In–I bond length is 2.72 Å. In the second In3+ site, In3+ is bonded to three Se2- and one I1- atom to form corner-sharing InSe3I tetrahedra. There are two shorter (2.66 Å) and one longer (2.70 Å) In–Se bond lengths. The In–I bond length is 2.72 Å. In the third In3+ site, In3+ is bonded to three Se2- and one I1- atom to form corner-sharing InSe3I tetrahedra. There are two shorter (2.66 Å) and one longer (2.70 Å) In–Se bond lengths. The In–I bond length is 2.72 Å. In the fourth In3+ site, In3+ is bonded to three Se2- and one I1- atom to form corner-sharing InSe3I tetrahedra. There are two shorter (2.66 Å) and one longer (2.70 Å) In–Se bond lengths. The In–I bond length is 2.72 Å. In the fifth In3+ site, In3+ is bonded to three Se2- and one I1- atom to form corner-sharing InSe3I tetrahedra. There are one shorter (2.65 Å) and two longer (2.68 Å) In–Se bond lengths. The In–I bond length is 2.71 Å. In the sixth In3+ site, In3+ is bonded to three Se2- and one I1- atom to form corner-sharing InSe3I tetrahedra. There are one shorter (2.65 Å) and two longer (2.68 Å) In–Se bond lengths. The In–I bond length is 2.71 Å. In the seventh In3+ site, In3+ is bonded to three Se2- and one I1- atom to form corner-sharing InSe3I tetrahedra. There are one shorter (2.65 Å) and two longer (2.68 Å) In–Se bond lengths. The In–I bond length is 2.71 Å. In the eighth In3+ site, In3+ is bonded to three Se2- and one I1- atom to form corner-sharing InSe3I tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.69 Å. The In–I bond length is 2.71 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one In3+ atom.