U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CrOF3 by Materials Project
Abstract
CrOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Cr5+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cr–O bond length is 1.56 Å. There are a spread of Cr–F bond distances ranging from 1.77–2.42 Å. O2- is bonded in a single-bond geometry to one Cr5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cr5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms.
- Publication Date:
- Other Number(s):
- mp-31703
- 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; Cr-F-O; CrOF3; crystal structure
- OSTI Identifier:
- 1205849
- DOI:
- https://doi.org/10.17188/1205849
Citation Formats
Materials Data on CrOF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205849.
Materials Data on CrOF3 by Materials Project. United States. doi:https://doi.org/10.17188/1205849
2020.
"Materials Data on CrOF3 by Materials Project". United States. doi:https://doi.org/10.17188/1205849. https://www.osti.gov/servlets/purl/1205849. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1205849,
title = {Materials Data on CrOF3 by Materials Project},
abstractNote = {CrOF3 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Cr5+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cr–O bond length is 1.56 Å. There are a spread of Cr–F bond distances ranging from 1.77–2.42 Å. O2- is bonded in a single-bond geometry to one Cr5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cr5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr5+ atoms.},
doi = {10.17188/1205849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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