U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiF4 by Materials Project
Abstract
TiF4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four TiF4 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In themore »
- Publication Date:
- Other Number(s):
- mp-28974
- 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; TiF4; crystal structure
- OSTI Identifier:
- 1203031
- DOI:
- https://doi.org/10.17188/1203031
Citation Formats
Materials Data on TiF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203031.
Materials Data on TiF4 by Materials Project. United States. doi:https://doi.org/10.17188/1203031
2020.
"Materials Data on TiF4 by Materials Project". United States. doi:https://doi.org/10.17188/1203031. https://www.osti.gov/servlets/purl/1203031. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1203031,
title = {Materials Data on TiF4 by Materials Project},
abstractNote = {TiF4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four TiF4 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.},
doi = {10.17188/1203031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}