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Title: Materials Data on NaTi3F7 by Materials Project

Abstract

NaTi3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids and edges with six TiF6 octahedra. There are a spread of Na–F bond distances ranging from 2.28–2.70 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent TiF6 octahedra and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.08–2.16 Å. In the second Ti2+ site, Ti2+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with six TiF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.01–2.25 Å. In the third Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 2.02–2.65 Å. There are four inequivalent F1- sites. In themore » first F1- site, F1- is bonded in a 2-coordinate geometry to four Ti2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ti2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Ti2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1120764
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; NaTi3F7; F-Na-Ti
OSTI Identifier:
1748628
DOI:
https://doi.org/10.17188/1748628

Citation Formats

The Materials Project. Materials Data on NaTi3F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748628.
The Materials Project. Materials Data on NaTi3F7 by Materials Project. United States. doi:https://doi.org/10.17188/1748628
The Materials Project. 2020. "Materials Data on NaTi3F7 by Materials Project". United States. doi:https://doi.org/10.17188/1748628. https://www.osti.gov/servlets/purl/1748628. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748628,
title = {Materials Data on NaTi3F7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTi3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids and edges with six TiF6 octahedra. There are a spread of Na–F bond distances ranging from 2.28–2.70 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent TiF6 octahedra and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.08–2.16 Å. In the second Ti2+ site, Ti2+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with six TiF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.01–2.25 Å. In the third Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 2.02–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Ti2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ti2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Ti2+ atoms.},
doi = {10.17188/1748628},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}