Materials Data on CsPbBr3 by Materials Project

CsPbBr3 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 Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.74–4.23 Å. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. All Pb–Br bond lengths are 3.03 Å. There are two 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 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.

CsPbBr3具有正交相钙钛矿（Orthorhombic Perovskite）结构，结晶于正交晶系Pnma空间群。该结构为三维空间骨架。Cs⁺以八配位构型与8个Br⁻配位，Cs–Br键长分布范围为3.74~4.23 埃（Å）。Pb²+与6个Br⁻配位，形成共顶点的PbBr₆八面体，此类共顶点八面体的倾斜角介于15°至23°之间。所有Pb–Br键长均为3.03 埃（Å）。Br⁻存在两种不等价位点：在第一种Br⁻位点中，Br⁻以畸变跷跷板型配位构型与2个等价的Cs⁺和2个等价的Pb²+配位；在第二种Br⁻位点中，Br⁻采用五配位构型，与3个等价的Cs⁺和2个等价的Pb²+配位。

搜集汇总

背景与挑战

背景概述

该数据集描述了CsPbBr3材料的晶体结构，属于正交钙钛矿结构，空间群为Pnma。详细记录了Cs1+、Pb2+和Br1-原子间的键合几何和键长，特别是PbBr6八面体的共享角和Br1-的不同配位环境。