DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RbCoBr3 by Materials Project

Abstract

RbCoBr3 crystallizes in the hexagonal P6_3cm 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 3.70–4.05 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 (2.59 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 2.58 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

Publication Date:
Other Number(s):
mp-1209412
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; RbCoBr3; Br-Co-Rb
OSTI Identifier:
1685971
DOI:
https://doi.org/10.17188/1685971

Citation Formats

The Materials Project. Materials Data on RbCoBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685971.
The Materials Project. Materials Data on RbCoBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1685971
The Materials Project. 2020. "Materials Data on RbCoBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1685971. https://www.osti.gov/servlets/purl/1685971. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1685971,
title = {Materials Data on RbCoBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCoBr3 crystallizes in the hexagonal P6_3cm 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 3.70–4.05 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 (2.59 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 2.58 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 = {10.17188/1685971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}