U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrTlF5 by Materials Project
Abstract
TlZrF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.26 Å. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.74–3.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Tl1+ atom.
- Publication Date:
- Other Number(s):
- mp-30997
- 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; crystal structure; F-Tl-Zr; ZrTlF5
- OSTI Identifier:
- 1205329
- DOI:
- https://doi.org/10.17188/1205329
Citation Formats
Materials Data on ZrTlF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205329.
Materials Data on ZrTlF5 by Materials Project. United States. doi:https://doi.org/10.17188/1205329
2020.
"Materials Data on ZrTlF5 by Materials Project". United States. doi:https://doi.org/10.17188/1205329. https://www.osti.gov/servlets/purl/1205329. Pub date:Sun Jul 19 20:00:00 EDT 2020
@article{osti_1205329,
title = {Materials Data on ZrTlF5 by Materials Project},
abstractNote = {TlZrF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.26 Å. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.74–3.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Tl1+ atom.},
doi = {10.17188/1205329},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}