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Title: Materials Data on CsPbBr3 by Materials Project

Abstract

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.

Publication Date:
Other Number(s):
mp-567629
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsPbBr3; Br-Cs-Pb
OSTI Identifier:
1273967
DOI:
https://doi.org/10.17188/1273967

Citation Formats

The Materials Project. Materials Data on CsPbBr3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1273967.
The Materials Project. Materials Data on CsPbBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1273967
The Materials Project. 2017. "Materials Data on CsPbBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1273967. https://www.osti.gov/servlets/purl/1273967. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1273967,
title = {Materials Data on CsPbBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1273967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

Works referencing / citing this record:

Mechanochemical synthesis of inorganic halide perovskites: evolution of phase-purity, morphology, and photoluminescence
journal, January 2019