U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiZnF5 by Materials Project
Abstract
TiZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–F bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ti3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ and one Zn2+ atom.
- Publication Date:
- Other Number(s):
- mvc-3422
- 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-Ti-Zn; TiZnF5; crystal structure
- OSTI Identifier:
- 1320568
- DOI:
- https://doi.org/10.17188/1320568
Citation Formats
Materials Data on TiZnF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320568.
Materials Data on TiZnF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320568
2020.
"Materials Data on TiZnF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320568. https://www.osti.gov/servlets/purl/1320568. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1320568,
title = {Materials Data on TiZnF5 by Materials Project},
abstractNote = {TiZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–F bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ti3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ and one Zn2+ atom.},
doi = {10.17188/1320568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}