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Title: Materials Data on CsPbBr3 by Materials Project

Abstract

CsPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.98 Å) and four longer (4.22 Å) Cs–Br bond lengths. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (3.00 Å) and four longer (3.01 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.

Publication Date:
Other Number(s):
mp-1014168
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:
1330982
DOI:
10.17188/1330982

Citation Formats

The Materials Project. Materials Data on CsPbBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1330982.
The Materials Project. Materials Data on CsPbBr3 by Materials Project. United States. doi:10.17188/1330982.
The Materials Project. 2020. "Materials Data on CsPbBr3 by Materials Project". United States. doi:10.17188/1330982. https://www.osti.gov/servlets/purl/1330982. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1330982,
title = {Materials Data on CsPbBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.98 Å) and four longer (4.22 Å) Cs–Br bond lengths. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (3.00 Å) and four longer (3.01 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing BrCs4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1330982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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