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Title: Materials Data on BaCu13 by Materials Project

Abstract

Cu13Ba crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to twenty-four equivalent Cu atoms. All Ba–Cu bond lengths are 3.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve equivalent Cu atoms to form a mixture of face and corner-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to two equivalent Ba and ten Cu atoms to form distorted CuBa2Cu10 cuboctahedra that share corners with twenty-eight CuCu12 cuboctahedra, edges with eight equivalent CuBa2Cu10 cuboctahedra, and faces with twenty-five CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.69 Å.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-642
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; BaCu13; Ba-Cu
OSTI Identifier:
1280082
DOI:
10.17188/1280082

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaCu13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280082.
Persson, Kristin, & Project, Materials. Materials Data on BaCu13 by Materials Project. United States. doi:10.17188/1280082.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaCu13 by Materials Project". United States. doi:10.17188/1280082. https://www.osti.gov/servlets/purl/1280082. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1280082,
title = {Materials Data on BaCu13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu13Ba crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to twenty-four equivalent Cu atoms. All Ba–Cu bond lengths are 3.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve equivalent Cu atoms to form a mixture of face and corner-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to two equivalent Ba and ten Cu atoms to form distorted CuBa2Cu10 cuboctahedra that share corners with twenty-eight CuCu12 cuboctahedra, edges with eight equivalent CuBa2Cu10 cuboctahedra, and faces with twenty-five CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.69 Å.},
doi = {10.17188/1280082},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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