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Title: Materials Data on Ba(Cu3As)2 by Materials Project

Abstract

BaCu6As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent As atoms. All Ba–Cu bond lengths are 3.61 Å. All Ba–As bond lengths are 3.43 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, four Cu, and two equivalent As atoms. All Cu–Cu bond lengths are 2.54 Å. Both Cu–As bond lengths are 2.44 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to eight equivalent Cu and two equivalent As atoms. Both Cu–As bond lengths are 2.65 Å. In the third Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. As is bonded in a 9-coordinate geometry to four equivalent Ba and five Cu atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505215
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; Ba(Cu3As)2; As-Ba-Cu
OSTI Identifier:
1262380
DOI:
10.17188/1262380

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(Cu3As)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262380.
Persson, Kristin, & Project, Materials. Materials Data on Ba(Cu3As)2 by Materials Project. United States. doi:10.17188/1262380.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba(Cu3As)2 by Materials Project". United States. doi:10.17188/1262380. https://www.osti.gov/servlets/purl/1262380. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1262380,
title = {Materials Data on Ba(Cu3As)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaCu6As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent As atoms. All Ba–Cu bond lengths are 3.61 Å. All Ba–As bond lengths are 3.43 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, four Cu, and two equivalent As atoms. All Cu–Cu bond lengths are 2.54 Å. Both Cu–As bond lengths are 2.44 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to eight equivalent Cu and two equivalent As atoms. Both Cu–As bond lengths are 2.65 Å. In the third Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. As is bonded in a 9-coordinate geometry to four equivalent Ba and five Cu atoms.},
doi = {10.17188/1262380},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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