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Title: Materials Data on RbPdBr3 by Materials Project

Abstract

RbPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent PdBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.70–3.78 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 RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.64 Å) and five longer (2.65 Å) Pd–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Rb1+more » and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.« less

Authors:
Publication Date:
Other Number(s):
mp-998174
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; RbPdBr3; Br-Pd-Rb
OSTI Identifier:
1317279
DOI:
https://doi.org/10.17188/1317279

Citation Formats

The Materials Project. Materials Data on RbPdBr3 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1317279.
The Materials Project. Materials Data on RbPdBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1317279
The Materials Project. 2016. "Materials Data on RbPdBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1317279. https://www.osti.gov/servlets/purl/1317279. Pub date:Thu May 12 00:00:00 EDT 2016
@article{osti_1317279,
title = {Materials Data on RbPdBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbPdBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent PdBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.70–3.78 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 RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.64 Å) and five longer (2.65 Å) Pd–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.},
doi = {10.17188/1317279},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {5}
}