Materials Data on CsTmI3 by Materials Project

Abstract

CsTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.45 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Tm–I bond distances ranging from 3.05–3.08 Å. There are two inequivalent I sites. In the first I site, I is bonded to three equivalent Cs and two equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and two equivalent Tm atoms.