Materials Data on CsInI3 by Materials Project

Abstract

CsInI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent InI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.32–4.42 Å. In2+ is bonded to six I1- atoms to form InI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–I bond distances ranging from 3.06–3.13 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms.