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Title: Materials Data on Na3TiCl6 by Materials Project

Abstract

Na3TiCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.17 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TiCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.75 Å) and four longer (2.84 Å) Na–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ti–Cl bond distances ranging from 2.42–2.47 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Ti3+ atom to form distorted corner-sharing ClNa3Ti trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+more » atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29850
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; Na3TiCl6; Cl-Na-Ti
OSTI Identifier:
1204299
DOI:
https://doi.org/10.17188/1204299

Citation Formats

The Materials Project. Materials Data on Na3TiCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204299.
The Materials Project. Materials Data on Na3TiCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1204299
The Materials Project. 2020. "Materials Data on Na3TiCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1204299. https://www.osti.gov/servlets/purl/1204299. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204299,
title = {Materials Data on Na3TiCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3TiCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.17 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TiCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.75 Å) and four longer (2.84 Å) Na–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ti–Cl bond distances ranging from 2.42–2.47 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Ti3+ atom to form distorted corner-sharing ClNa3Ti trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.},
doi = {10.17188/1204299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}