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Title: Materials Data on BaCu(SeO3)2 by Materials Project

Abstract

BaCu(SeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-9639
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; BaCu(SeO3)2; Ba-Cu-O-Se
OSTI Identifier:
1313491
DOI:
https://doi.org/10.17188/1313491

Citation Formats

The Materials Project. Materials Data on BaCu(SeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313491.
The Materials Project. Materials Data on BaCu(SeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1313491
The Materials Project. 2020. "Materials Data on BaCu(SeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1313491. https://www.osti.gov/servlets/purl/1313491. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1313491,
title = {Materials Data on BaCu(SeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCu(SeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Se4+ atom.},
doi = {10.17188/1313491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}