Materials Data on Cs3LiPb4 by Materials Project

Cs3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.06–4.45 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.89–4.21 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.16 Å) and four longer (3.26 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to five Cs, two equivalent Li, and three Pb atoms. There are two shorter (3.14 Å) and one longer (3.25 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Li, and three Pb atoms. The Pb–Pb bond length is 3.10 Å.

Cs₃LiPb₄结晶于斜方晶系（Orthorhombic）的Cmcm空间群（space group）。该晶体为三维结构，存在两个不等价的铯（Cs）晶位。在第一个铯晶位中，铯以配位数为2的配位几何与8个铅（Pb）原子成键，Cs-Pb键的键距分布范围为4.06~4.45埃。在第二个铯晶位中，铯以配位数为1的配位几何与7个铅原子成键，Cs-Pb键的键距分布范围为3.89~4.21埃。锂（Li）以畸变六方平面配位几何与6个铅原子成键，存在2个较短（3.16埃）与4个较长（3.26埃）的Li-Pb键长。存在两个不等价的铅晶位：在第一个铅晶位中，铅以配位数为2的配位几何与5个铯原子、2个等价的锂原子及3个铅原子成键，存在2个较短（3.14埃）与1个较长（3.25埃）的Pb-Pb键长；在第二个铅晶位中，铅以配位数为10的配位几何与6个铯原子、1个锂原子及3个铅原子成键，其Pb-Pb键长为3.10埃。