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Title: Materials Data on BaCuAs by Materials Project

Abstract

BaCuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ba–As bond lengths are 3.43 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.53 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Cu1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-9898
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; BaCuAs; As-Ba-Cu
OSTI Identifier:
1316947
DOI:
https://doi.org/10.17188/1316947

Citation Formats

The Materials Project. Materials Data on BaCuAs by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316947.
The Materials Project. Materials Data on BaCuAs by Materials Project. United States. doi:https://doi.org/10.17188/1316947
The Materials Project. 2020. "Materials Data on BaCuAs by Materials Project". United States. doi:https://doi.org/10.17188/1316947. https://www.osti.gov/servlets/purl/1316947. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1316947,
title = {Materials Data on BaCuAs by Materials Project},
author = {The Materials Project},
abstractNote = {BaCuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ba–As bond lengths are 3.43 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.53 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1316947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}