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Title: Materials Data on Rb2Cu2I4O by Materials Project

Abstract

Rb2Cu2OI4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Rb–O bond length is 2.77 Å. There are a spread of Rb–I bond distances ranging from 3.70–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Rb–O bond length is 2.78 Å. There are a spread of Rb–I bond distances ranging from 3.66–3.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.67 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.51–3.78 Å. There are four inequivalent I1- sites. In the first I1- site,more » I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the fourth I1- site, I1- is bonded in a 7-coordinate geometry to four Rb1+, two Cu2+, and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1203472
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; Rb2Cu2I4O; Cu-I-O-Rb
OSTI Identifier:
1705588
DOI:
https://doi.org/10.17188/1705588

Citation Formats

The Materials Project. Materials Data on Rb2Cu2I4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705588.
The Materials Project. Materials Data on Rb2Cu2I4O by Materials Project. United States. doi:https://doi.org/10.17188/1705588
The Materials Project. 2020. "Materials Data on Rb2Cu2I4O by Materials Project". United States. doi:https://doi.org/10.17188/1705588. https://www.osti.gov/servlets/purl/1705588. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1705588,
title = {Materials Data on Rb2Cu2I4O by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Cu2OI4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Rb–O bond length is 2.77 Å. There are a spread of Rb–I bond distances ranging from 3.70–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Rb–O bond length is 2.78 Å. There are a spread of Rb–I bond distances ranging from 3.66–3.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.67 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.51–3.78 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the fourth I1- site, I1- is bonded in a 7-coordinate geometry to four Rb1+, two Cu2+, and one O2- atom.},
doi = {10.17188/1705588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}