Materials Data on CsIn3O5 by Materials Project

Abstract

CsIn3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.26 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.14–2.39 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.14–2.38 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.11–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three In3+ atoms. In the fourth O2- site, O2- is bonded to six In3+ atoms to form edge-sharing OIn6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three In3+ atoms.