U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsFeF4 by Materials Project
Abstract
CsFeF4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.36 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.90 Å) and four longer (2.01 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms.
- Publication Date:
- Other Number(s):
- mp-554225
- 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; Cs-F-Fe; CsFeF4; crystal structure
- OSTI Identifier:
- 1267803
- DOI:
- https://doi.org/10.17188/1267803
Citation Formats
Materials Data on CsFeF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267803.
Materials Data on CsFeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1267803
2020.
"Materials Data on CsFeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1267803. https://www.osti.gov/servlets/purl/1267803. Pub date:Mon Aug 03 04:00:00 UTC 2020
@article{osti_1267803,
title = {Materials Data on CsFeF4 by Materials Project},
abstractNote = {CsFeF4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.36 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.90 Å) and four longer (2.01 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1267803},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}