Materials Data on CsPbBr3 by Materials Project

Abstract

CsPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.98 Å) and four longer (4.22 Å) Cs–Br bond lengths. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (3.00 Å) and four longer (3.01 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.