Materials Data on CsPtBr3 by Materials Project

Abstract

CsPtBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.53–4.29 Å. Pt2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Pt–Br bond distances ranging from 2.43–2.59 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two equivalent Cs1+ and one Pt2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Pt2+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Cs1+ and two equivalent Pt2+ atoms.