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Title: Materials Data on RbCuCl3 by Materials Project

Abstract

RbCuCl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 3.37–3.89 Å. In the second 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 3.39–3.91 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.87 Å. In the second Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.90 Å. In the third Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.82 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the second Cl1- site, Cl1-more » is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-571305
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; RbCuCl3; Cl-Cu-Rb
OSTI Identifier:
1276193
DOI:
10.17188/1276193

Citation Formats

The Materials Project. Materials Data on RbCuCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276193.
The Materials Project. Materials Data on RbCuCl3 by Materials Project. United States. doi:10.17188/1276193.
The Materials Project. 2020. "Materials Data on RbCuCl3 by Materials Project". United States. doi:10.17188/1276193. https://www.osti.gov/servlets/purl/1276193. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1276193,
title = {Materials Data on RbCuCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCuCl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 3.37–3.89 Å. In the second 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 3.39–3.91 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.87 Å. In the second Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.90 Å. In the third Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.82 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms.},
doi = {10.17188/1276193},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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