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Title: Materials Data on Rb2CuCl4 by Materials Project

Abstract

Rb2CuCl4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.60 Å. Cu2+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–Cl bond distances ranging from 2.30–2.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted ClRb5Cu octahedra that share corners with seventeen ClRb5Cu octahedra, edges with eight equivalent ClRb5Cu octahedra, and faces with four equivalent ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form distorted ClRb4Cu2 octahedra that share corners with fourteen ClRb5Cu octahedra, edges with two equivalent ClRb4Cu2 octahedra, and faces with eight ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

Authors:
Publication Date:
Other Number(s):
mp-23508
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rb2CuCl4; Cl-Cu-Rb
OSTI Identifier:
1199559
DOI:
https://doi.org/10.17188/1199559

Citation Formats

The Materials Project. Materials Data on Rb2CuCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199559.
The Materials Project. Materials Data on Rb2CuCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1199559
The Materials Project. 2020. "Materials Data on Rb2CuCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1199559. https://www.osti.gov/servlets/purl/1199559. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199559,
title = {Materials Data on Rb2CuCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2CuCl4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.60 Å. Cu2+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–Cl bond distances ranging from 2.30–2.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cu2+ atom to form distorted ClRb5Cu octahedra that share corners with seventeen ClRb5Cu octahedra, edges with eight equivalent ClRb5Cu octahedra, and faces with four equivalent ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cu2+ atoms to form distorted ClRb4Cu2 octahedra that share corners with fourteen ClRb5Cu octahedra, edges with two equivalent ClRb4Cu2 octahedra, and faces with eight ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–59°.},
doi = {10.17188/1199559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}