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Title: Materials Data on Na5Ti3F14 by Materials Project

Abstract

Na5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.73 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.95 Å) and four longer (1.97 Å) Ti–F bond length. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ andmore » two Ti3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.« less

Publication Date:
Other Number(s):
mp-1120736
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na5Ti3F14; F-Na-Ti
OSTI Identifier:
1679394
DOI:
https://doi.org/10.17188/1679394

Citation Formats

The Materials Project. Materials Data on Na5Ti3F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679394.
The Materials Project. Materials Data on Na5Ti3F14 by Materials Project. United States. doi:https://doi.org/10.17188/1679394
The Materials Project. 2020. "Materials Data on Na5Ti3F14 by Materials Project". United States. doi:https://doi.org/10.17188/1679394. https://www.osti.gov/servlets/purl/1679394. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1679394,
title = {Materials Data on Na5Ti3F14 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.73 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.95 Å) and four longer (1.97 Å) Ti–F bond length. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Ti3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.},
doi = {10.17188/1679394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}