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Title: Materials Data on RbCoBr3 by Materials Project

Abstract

RbCoBr3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six CoBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six CoBr6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Rb–Br bond distances ranging from 3.71–4.03 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.58 Å) Co–Br bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. All Co–Br bond lengths are 2.57 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms. In themore » second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1209410
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; RbCoBr3; Br-Co-Rb
OSTI Identifier:
1738803
DOI:
https://doi.org/10.17188/1738803

Citation Formats

The Materials Project. Materials Data on RbCoBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738803.
The Materials Project. Materials Data on RbCoBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1738803
The Materials Project. 2020. "Materials Data on RbCoBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1738803. https://www.osti.gov/servlets/purl/1738803. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738803,
title = {Materials Data on RbCoBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCoBr3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six CoBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six CoBr6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Rb–Br bond distances ranging from 3.71–4.03 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.58 Å) Co–Br bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. All Co–Br bond lengths are 2.57 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms.},
doi = {10.17188/1738803},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}