U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556030
- 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; BaCuCO3F2; Ba-C-Cu-F-O
- OSTI Identifier:
- 1269126
- DOI:
- https://doi.org/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:https://doi.org/10.17188/1269126
The Materials Project. 2020.
"Materials Data on BaCuCO3F2 by Materials Project". United States. doi:https://doi.org/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}
}