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Title: Materials Data on CsPdBr3 by Materials Project

Abstract

CsPdBr3 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 PdBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.74–3.80 Å. Pd2+ is bonded to six Br1- atoms to form PdBr6 octahedra that share corners with six equivalent PdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.66 Å) and five longer (2.67 Å) Pd–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pd2 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 Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Cs1+more » and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.« less

Authors:
Publication Date:
Other Number(s):
mp-998306
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; CsPdBr3; Br-Cs-Pd
OSTI Identifier:
1317298
DOI:
https://doi.org/10.17188/1317298

Citation Formats

The Materials Project. Materials Data on CsPdBr3 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1317298.
The Materials Project. Materials Data on CsPdBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1317298
The Materials Project. 2016. "Materials Data on CsPdBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1317298. https://www.osti.gov/servlets/purl/1317298. Pub date:Fri May 13 00:00:00 EDT 2016
@article{osti_1317298,
title = {Materials Data on CsPdBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPdBr3 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 PdBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.74–3.80 Å. Pd2+ is bonded to six Br1- atoms to form PdBr6 octahedra that share corners with six equivalent PdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.66 Å) and five longer (2.67 Å) Pd–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pd2 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 Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pd2 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 Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.},
doi = {10.17188/1317298},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {5}
}