U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu4OF6 by Materials Project
Abstract
Cu4OF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Cu2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Cu–O bond length is 1.93 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.55 Å. O2- is bonded to four equivalent Cu2+ atoms to form OCu4 tetrahedra that share corners with eight equivalent FCu4 tetrahedra and edges with four equivalent FCu4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Cu2+ atoms to form distorted FCu4 tetrahedra that share corners with two equivalent OCu4 tetrahedra, corners with eight equivalent FCu4 tetrahedra, an edgeedge with one OCu4 tetrahedra, and edges with two equivalent FCu4 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cu2+ atoms.
- Publication Date:
- Other Number(s):
- mp-753717
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-F-O; Cu4OF6; crystal structure
- OSTI Identifier:
- 1289111
- DOI:
- https://doi.org/10.17188/1289111
Citation Formats
Materials Data on Cu4OF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289111.
Materials Data on Cu4OF6 by Materials Project. United States. doi:https://doi.org/10.17188/1289111
2020.
"Materials Data on Cu4OF6 by Materials Project". United States. doi:https://doi.org/10.17188/1289111. https://www.osti.gov/servlets/purl/1289111. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289111,
title = {Materials Data on Cu4OF6 by Materials Project},
abstractNote = {Cu4OF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Cu2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Cu–O bond length is 1.93 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.55 Å. O2- is bonded to four equivalent Cu2+ atoms to form OCu4 tetrahedra that share corners with eight equivalent FCu4 tetrahedra and edges with four equivalent FCu4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Cu2+ atoms to form distorted FCu4 tetrahedra that share corners with two equivalent OCu4 tetrahedra, corners with eight equivalent FCu4 tetrahedra, an edgeedge with one OCu4 tetrahedra, and edges with two equivalent FCu4 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cu2+ atoms.},
doi = {10.17188/1289111},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}