U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu6OF11 by Materials Project
Abstract
Cu6OF11 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.93–2.34 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 2.02 Å. There are a spread of Cu–F bond distances ranging from 1.99–2.36 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.37 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms tomore »
- Publication Date:
- Other Number(s):
- mp-752933
- 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; Cu6OF11; crystal structure
- OSTI Identifier:
- 1288852
- DOI:
- https://doi.org/10.17188/1288852
Citation Formats
Materials Data on Cu6OF11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288852.
Materials Data on Cu6OF11 by Materials Project. United States. doi:https://doi.org/10.17188/1288852
2020.
"Materials Data on Cu6OF11 by Materials Project". United States. doi:https://doi.org/10.17188/1288852. https://www.osti.gov/servlets/purl/1288852. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288852,
title = {Materials Data on Cu6OF11 by Materials Project},
abstractNote = {Cu6OF11 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.93–2.34 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 2.02 Å. There are a spread of Cu–F bond distances ranging from 1.99–2.36 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.37 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. The Cu–O bond length is 1.88 Å. There are a spread of Cu–F bond distances ranging from 1.98–2.21 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cu–F bond distances ranging from 1.96–2.29 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cu–F bond distances ranging from 1.95–2.33 Å. O2- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms.},
doi = {10.17188/1288852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}