Materials Data on RbCaI3 by Materials Project

Abstract

RbCaI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve I1- atoms to form distorted RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with eight equivalent CaI6 octahedra. There are a spread of Rb–I bond distances ranging from 4.31–4.48 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent CaI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ca–I bond distances ranging from 3.09–3.12 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.