U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu3OF5 by Materials Project
Abstract
Cu3OF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. The Cu–O bond length is 1.97 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.42 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Cu–O bond length is 1.89 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.26 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.30 Å. O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-755255
- 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; Cu3OF5; Cu-F-O
- OSTI Identifier:
- 1289879
- DOI:
- https://doi.org/10.17188/1289879
Citation Formats
The Materials Project. Materials Data on Cu3OF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289879.
The Materials Project. Materials Data on Cu3OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1289879
The Materials Project. 2020.
"Materials Data on Cu3OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1289879. https://www.osti.gov/servlets/purl/1289879. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289879,
title = {Materials Data on Cu3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3OF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. The Cu–O bond length is 1.97 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.42 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Cu–O bond length is 1.89 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.26 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.30 Å. O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms.},
doi = {10.17188/1289879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}