Materials Data on CsPbI3 by Materials Project

CsPbI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.49 Å. Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are two shorter (3.21 Å) and four longer (3.22 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.

CsPbI₃具有正交晶系钙钛矿（Orthorhombic Perovskite）结构，结晶于正交晶系Pnma空间群。该结构为三维空间框架。Cs⁺以八配位几何构型与八个I⁻原子成键，Cs–I键长分布范围为3.96~4.49 Å。Pb²⁺与六个I⁻原子成键，形成共顶点的PbI₆八面体，此类共顶点八面体的倾斜角范围为16°~24°。Pb–I键存在两种键长：两条键长为3.21 Å的较短键与四条键长为3.22 Å的较长键。I⁻存在两个非等价位点：在第一类I⁻位点中，I⁻以畸变跷跷板型配位几何与两个等价的Cs⁺及两个等价的Pb²⁺成键；在第二类I⁻位点中，I⁻以五配位几何构型与三个等价的Cs⁺及两个等价的Pb²⁺成键。