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Title: Materials Data on BaCuCO3F2 by Materials Project

Abstract

BaCuCO3F2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- and six equivalent F1- atoms to form a mixture of edge and face-sharing BaO6F6 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. There are a spread of Ba–F bond distances ranging from 2.85–2.97 Å. Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.66 Å. Both Cu–F bond lengths are 1.95 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Cu2+, and one C4+ atom. F1- is bonded in a distorted single-bondmore » geometry to three equivalent Ba2+ and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-556030
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; BaCuCO3F2; Ba-C-Cu-F-O
OSTI Identifier:
1269126
DOI:
10.17188/1269126

Citation Formats

The Materials Project. Materials Data on BaCuCO3F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269126.
The Materials Project. Materials Data on BaCuCO3F2 by Materials Project. United States. doi:10.17188/1269126.
The Materials Project. 2020. "Materials Data on BaCuCO3F2 by Materials Project". United States. doi:10.17188/1269126. https://www.osti.gov/servlets/purl/1269126. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269126,
title = {Materials Data on BaCuCO3F2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCuCO3F2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- and six equivalent F1- atoms to form a mixture of edge and face-sharing BaO6F6 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. There are a spread of Ba–F bond distances ranging from 2.85–2.97 Å. Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.66 Å. Both Cu–F bond lengths are 1.95 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two equivalent Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Cu2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Cu2+ atom.},
doi = {10.17188/1269126},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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