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Title: Materials Data on Ba(Cu2As)4 by Materials Project

Abstract

Ba(Cu2As)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.43 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.

Publication Date:
Other Number(s):
mp-14786
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(Cu2As)4; As-Ba-Cu
OSTI Identifier:
1190891
DOI:
https://doi.org/10.17188/1190891

Citation Formats

The Materials Project. Materials Data on Ba(Cu2As)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190891.
The Materials Project. Materials Data on Ba(Cu2As)4 by Materials Project. United States. doi:https://doi.org/10.17188/1190891
The Materials Project. 2020. "Materials Data on Ba(Cu2As)4 by Materials Project". United States. doi:https://doi.org/10.17188/1190891. https://www.osti.gov/servlets/purl/1190891. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1190891,
title = {Materials Data on Ba(Cu2As)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(Cu2As)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.43 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.},
doi = {10.17188/1190891},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}