U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr3FeF6 by Materials Project
Abstract
Zr2FeF4ZrF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one 13842-94-9 molecule and one Zr2FeF4 sheet oriented in the (0, 0, 1) direction. In the Zr2FeF4 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. In the second Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. Fe is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are two shorter (2.15 Å) and two longer (2.19 Å) Fe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Zr and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Zr and one Fe atom.
- Publication Date:
- Other Number(s):
- mp-1207483
- 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; F-Fe-Zr; Zr3FeF6; crystal structure
- OSTI Identifier:
- 1683252
- DOI:
- https://doi.org/10.17188/1683252
Citation Formats
Materials Data on Zr3FeF6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1683252.
Materials Data on Zr3FeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1683252
2019.
"Materials Data on Zr3FeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1683252. https://www.osti.gov/servlets/purl/1683252. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1683252,
title = {Materials Data on Zr3FeF6 by Materials Project},
abstractNote = {Zr2FeF4ZrF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one 13842-94-9 molecule and one Zr2FeF4 sheet oriented in the (0, 0, 1) direction. In the Zr2FeF4 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. In the second Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. Fe is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are two shorter (2.15 Å) and two longer (2.19 Å) Fe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Zr and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Zr and one Fe atom.},
doi = {10.17188/1683252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}