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Title: Materials Data on BaCu3O4 by Materials Project

Abstract

BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- atoms to form distorted face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Cu3 trigonal bipyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3988
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; BaCu3O4; Ba-Cu-O
OSTI Identifier:
1207704
DOI:
10.17188/1207704

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaCu3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207704.
Persson, Kristin, & Project, Materials. Materials Data on BaCu3O4 by Materials Project. United States. doi:10.17188/1207704.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaCu3O4 by Materials Project". United States. doi:10.17188/1207704. https://www.osti.gov/servlets/purl/1207704. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207704,
title = {Materials Data on BaCu3O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- atoms to form distorted face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Cu3 trigonal bipyramids.},
doi = {10.17188/1207704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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