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Title: Materials Data on Rb3IrBr6O by Materials Project

Abstract

Rb3IrOBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven Br1- atoms. The Rb–O bond length is 3.22 Å. There are a spread of Rb–Br bond distances ranging from 3.47–3.73 Å. Ir5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ir–Br bond distances ranging from 2.50–2.54 Å. O2- is bonded in a distorted single-bond geometry to one Rb1+ and two equivalent Br1- atoms. Both O–Br bond lengths are 3.59 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and onemore » Ir5+ atom. In the third Br1- site, Br1- is bonded to five Rb1+ and one Ir5+ atom to form distorted corner-sharing BrRb5Ir octahedra. The corner-sharing octahedra tilt angles range from 10–53°. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+, one Ir5+, and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1201244
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; Rb3IrBr6O; Br-Ir-O-Rb
OSTI Identifier:
1665560
DOI:
https://doi.org/10.17188/1665560

Citation Formats

The Materials Project. Materials Data on Rb3IrBr6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665560.
The Materials Project. Materials Data on Rb3IrBr6O by Materials Project. United States. doi:https://doi.org/10.17188/1665560
The Materials Project. 2020. "Materials Data on Rb3IrBr6O by Materials Project". United States. doi:https://doi.org/10.17188/1665560. https://www.osti.gov/servlets/purl/1665560. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1665560,
title = {Materials Data on Rb3IrBr6O by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3IrOBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven Br1- atoms. The Rb–O bond length is 3.22 Å. There are a spread of Rb–Br bond distances ranging from 3.47–3.73 Å. Ir5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ir–Br bond distances ranging from 2.50–2.54 Å. O2- is bonded in a distorted single-bond geometry to one Rb1+ and two equivalent Br1- atoms. Both O–Br bond lengths are 3.59 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Br1- site, Br1- is bonded to five Rb1+ and one Ir5+ atom to form distorted corner-sharing BrRb5Ir octahedra. The corner-sharing octahedra tilt angles range from 10–53°. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+, one Ir5+, and one O2- atom.},
doi = {10.17188/1665560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}