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Title: Materials Data on Rb3IrCl6O by Materials Project

Abstract

Rb3IrOCl6 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 Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Cl1- atoms. Both Rb–O bond lengths are 3.56 Å. There are a spread of Rb–Cl bond distances ranging from 3.35–3.62 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.64 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.32–3.55 Å. Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.38 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Ir5+ atom. In the second Cl1- site, Cl1- is bonded inmore » a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom.« less

Publication Date:
Other Number(s):
mp-1209539
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; Rb3IrCl6O; Cl-Ir-O-Rb
OSTI Identifier:
1743773
DOI:
https://doi.org/10.17188/1743773

Citation Formats

The Materials Project. Materials Data on Rb3IrCl6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743773.
The Materials Project. Materials Data on Rb3IrCl6O by Materials Project. United States. doi:https://doi.org/10.17188/1743773
The Materials Project. 2020. "Materials Data on Rb3IrCl6O by Materials Project". United States. doi:https://doi.org/10.17188/1743773. https://www.osti.gov/servlets/purl/1743773. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743773,
title = {Materials Data on Rb3IrCl6O by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3IrOCl6 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 Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Cl1- atoms. Both Rb–O bond lengths are 3.56 Å. There are a spread of Rb–Cl bond distances ranging from 3.35–3.62 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.64 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.32–3.55 Å. Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.38 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom.},
doi = {10.17188/1743773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}