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Title: Materials Data on TiAuCl by Materials Project

Abstract

TiAuCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Au1- and four equivalent Cl1- atoms to form a mixture of distorted corner and face-sharing TiAu6Cl4 tetrahedra. All Ti–Au bond lengths are 3.09 Å. All Ti–Cl bond lengths are 2.68 Å. Au1- is bonded in a 10-coordinate geometry to six equivalent Ti2+ and four equivalent Cl1- atoms. All Au–Cl bond lengths are 2.68 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Au1- atoms.

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1313478
Report Number(s):
mp-962077
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; TiAuCl; Au-Cl-Ti

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TiAuCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313478.
Persson, Kristin, & Project, Materials. Materials Data on TiAuCl by Materials Project. United States. https://doi.org/10.17188/1313478
Persson, Kristin, and Project, Materials. Thu . "Materials Data on TiAuCl by Materials Project". United States. https://doi.org/10.17188/1313478. https://www.osti.gov/servlets/purl/1313478.
@article{osti_1313478,
title = {Materials Data on TiAuCl by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TiAuCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Au1- and four equivalent Cl1- atoms to form a mixture of distorted corner and face-sharing TiAu6Cl4 tetrahedra. All Ti–Au bond lengths are 3.09 Å. All Ti–Cl bond lengths are 2.68 Å. Au1- is bonded in a 10-coordinate geometry to six equivalent Ti2+ and four equivalent Cl1- atoms. All Au–Cl bond lengths are 2.68 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Au1- atoms.},
doi = {10.17188/1313478},
url = {https://www.osti.gov/biblio/1313478}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}