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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 in a distorted linear geometry to two equivalent Cu2+ and eight equivalent O2- atoms. Both Ba–Cu bond lengths are 2.68 Å. All Ba–O bond lengths are 3.31 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. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing CuBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu2+ atoms.

Publication Date:
Other Number(s):
mp-546449
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:
1267190
DOI:
10.17188/1267190

Citation Formats

The Materials Project. Materials Data on BaCu3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267190.
The Materials Project. Materials Data on BaCu3O4 by Materials Project. United States. doi:10.17188/1267190.
The Materials Project. 2020. "Materials Data on BaCu3O4 by Materials Project". United States. doi:10.17188/1267190. https://www.osti.gov/servlets/purl/1267190. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267190,
title = {Materials Data on BaCu3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted linear geometry to two equivalent Cu2+ and eight equivalent O2- atoms. Both Ba–Cu bond lengths are 2.68 Å. All Ba–O bond lengths are 3.31 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. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing CuBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu2+ atoms.},
doi = {10.17188/1267190},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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