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Title: Materials Data on CsAgBr3 by Materials Project

Abstract

CsAgBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.83–3.94 Å. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ag–Br bond lengths are 2.75 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms tomore » form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1317308
Report Number(s):
mp-998344
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CsAgBr3; Ag-Br-Cs

Citation Formats

The Materials Project. Materials Data on CsAgBr3 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1317308.
The Materials Project. Materials Data on CsAgBr3 by Materials Project. United States. https://doi.org/10.17188/1317308
The Materials Project. 2016. "Materials Data on CsAgBr3 by Materials Project". United States. https://doi.org/10.17188/1317308. https://www.osti.gov/servlets/purl/1317308.
@article{osti_1317308,
title = {Materials Data on CsAgBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAgBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.83–3.94 Å. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ag–Br bond lengths are 2.75 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ag2+ atoms to form a mixture of distorted edge, corner, and face-sharing BrCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.},
doi = {10.17188/1317308},
url = {https://www.osti.gov/biblio/1317308}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 13 00:00:00 EDT 2016},
month = {Fri May 13 00:00:00 EDT 2016}
}