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Title: Materials Data on Na2TiF6 by Materials Project

Abstract

Na2TiF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, corners with six NaF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Na–F bond distances ranging from 2.34–2.47 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with six NaF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Na–F bond distances ranging from 2.25–2.37 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with six NaF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Na–F bond distances ranging from 2.26–2.37 Å. In the fourth Na1+ site, Na1+more » is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, corners with six NaF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Na–F bond distances ranging from 2.34–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six NaF6 octahedra and edges with three NaF6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Ti–F bond lengths are 1.90 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six NaF6 octahedra and edges with three NaF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–F bond lengths are 1.89 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556024
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; Na2TiF6; F-Na-Ti
OSTI Identifier:
1269124
DOI:
10.17188/1269124

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2TiF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269124.
Persson, Kristin, & Project, Materials. Materials Data on Na2TiF6 by Materials Project. United States. doi:10.17188/1269124.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2TiF6 by Materials Project". United States. doi:10.17188/1269124. https://www.osti.gov/servlets/purl/1269124. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269124,
title = {Materials Data on Na2TiF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2TiF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, corners with six NaF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Na–F bond distances ranging from 2.34–2.47 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with six NaF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Na–F bond distances ranging from 2.25–2.37 Å. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent TiF6 octahedra, corners with six NaF6 octahedra, and edges with two equivalent TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Na–F bond distances ranging from 2.26–2.37 Å. In the fourth Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra, corners with six NaF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Na–F bond distances ranging from 2.34–2.47 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six NaF6 octahedra and edges with three NaF6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Ti–F bond lengths are 1.90 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six NaF6 octahedra and edges with three NaF6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ti–F bond lengths are 1.89 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Ti4+ atom.},
doi = {10.17188/1269124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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