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Title: Materials Data on CsPbCl3 by Materials Project

Abstract

CsPbCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent PbCl6 octahedra. All Cs–Cl bond lengths are 4.05 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent PbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Cl bond lengths are 2.87 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:
Publication Date:
Other Number(s):
mp-23037
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsPbCl3; Cl-Cs-Pb
OSTI Identifier:
1199184
DOI:
https://doi.org/10.17188/1199184

Citation Formats

The Materials Project. Materials Data on CsPbCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199184.
The Materials Project. Materials Data on CsPbCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1199184
The Materials Project. 2020. "Materials Data on CsPbCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1199184. https://www.osti.gov/servlets/purl/1199184. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1199184,
title = {Materials Data on CsPbCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPbCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent PbCl6 octahedra. All Cs–Cl bond lengths are 4.05 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent PbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Cl bond lengths are 2.87 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1199184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}