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Title: Materials Data on Na2TiCl4 by Materials Project

Abstract

Na2TiCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.79–3.02 Å. Ti2+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.55 Å) and four longer (2.57 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ti2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Ti2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Ti trigonal bipyramids.

Publication Date:
Other Number(s):
mp-29392
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; Na2TiCl4; Cl-Na-Ti
OSTI Identifier:
1203767
DOI:
https://doi.org/10.17188/1203767

Citation Formats

The Materials Project. Materials Data on Na2TiCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203767.
The Materials Project. Materials Data on Na2TiCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1203767
The Materials Project. 2020. "Materials Data on Na2TiCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1203767. https://www.osti.gov/servlets/purl/1203767. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1203767,
title = {Materials Data on Na2TiCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2TiCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.79–3.02 Å. Ti2+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.55 Å) and four longer (2.57 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ti2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Ti2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Ti trigonal bipyramids.},
doi = {10.17188/1203767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}