U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiNF5 by Materials Project
Abstract
TiF4NF crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen monofluoroamine molecules and two TiF4 ribbons oriented in the (0, 0, 1) direction. In each TiF4 ribbon, there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.75–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to five F1- atoms to form corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.00 Å. There are sixteen 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.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1179426
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; TiNF5; F-N-Ti
- OSTI Identifier:
- 1724870
- DOI:
- https://doi.org/10.17188/1724870
Citation Formats
The Materials Project. Materials Data on TiNF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1724870.
The Materials Project. Materials Data on TiNF5 by Materials Project. United States. doi:https://doi.org/10.17188/1724870
The Materials Project. 2020.
"Materials Data on TiNF5 by Materials Project". United States. doi:https://doi.org/10.17188/1724870. https://www.osti.gov/servlets/purl/1724870. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1724870,
title = {Materials Data on TiNF5 by Materials Project},
author = {The Materials Project},
abstractNote = {TiF4NF crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen monofluoroamine molecules and two TiF4 ribbons oriented in the (0, 0, 1) direction. In each TiF4 ribbon, there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.75–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to five F1- atoms to form corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to five F1- atoms to form distorted corner-sharing TiF5 trigonal bipyramids. There are a spread of Ti–F bond distances ranging from 1.76–2.00 Å. There are sixteen 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 single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. 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 bent 150 degrees geometry to two Ti4+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.},
doi = {10.17188/1724870},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}