Materials Data on CaInI3 by Materials Project

Abstract

CaInI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with eight equivalent InI6 pentagonal pyramids, edges with two equivalent CaI6 octahedra, and edges with two equivalent InI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All Ca–I bond lengths are 3.17 Å. In1+ is bonded to six I1- atoms to form distorted InI6 pentagonal pyramids that share corners with eight equivalent CaI6 octahedra, edges with two equivalent CaI6 octahedra, and faces with two equivalent InI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–73°. There are two shorter (3.48 Å) and four longer (3.66 Å) In–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Ca2+ and two equivalent In1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In1+ atoms.