Materials Data on CsPbBr3 by Materials Project

Abstract

CsPbBr3 is Ilmenite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.89–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.89 Å) and two longer (4.00 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 10–21°. There are a spread of Pb–Br bond distances ranging from 3.01–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent Cs1+ and two equivalent Pb2+ atoms to form distorted corner-sharing BrCs2Pb2 trigonal pyramids. In the fourth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.