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Title: Materials Data on NaTiF4 by Materials Project

Abstract

NaTiF4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Na–F bond distances ranging from 2.26–2.52 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ti–F bond distances ranging from 1.91–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti3+ atoms.

Publication Date:
Other Number(s):
mp-27264
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; NaTiF4; F-Na-Ti
OSTI Identifier:
1201470
DOI:
https://doi.org/10.17188/1201470

Citation Formats

The Materials Project. Materials Data on NaTiF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201470.
The Materials Project. Materials Data on NaTiF4 by Materials Project. United States. doi:https://doi.org/10.17188/1201470
The Materials Project. 2020. "Materials Data on NaTiF4 by Materials Project". United States. doi:https://doi.org/10.17188/1201470. https://www.osti.gov/servlets/purl/1201470. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1201470,
title = {Materials Data on NaTiF4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTiF4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Na–F bond distances ranging from 2.26–2.52 Å. Ti3+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ti–F bond distances ranging from 1.91–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1201470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}