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Title: Materials Data on TiSCl6O by Materials Project

Abstract

(TiSOCl5)2Cl2 is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two TiSOCl5 clusters. In each TiSOCl5 cluster, Ti4+ is bonded in a 4-coordinate geometry to one O2- and three Cl1- atoms. The Ti–O bond length is 2.54 Å. There are a spread of Ti–Cl bond distances ranging from 1.84–2.34 Å. S4+ is bonded in a 3-coordinate geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.88 Å. There are one shorter (2.12 Å) and one longer (2.29 Å) S–Cl bond lengths. O2- is bonded in a 2-coordinate geometry to one Ti4+ and one S4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry tomore » one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-554370
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; TiSCl6O; Cl-O-S-Ti
OSTI Identifier:
1267873
DOI:
10.17188/1267873

Citation Formats

The Materials Project. Materials Data on TiSCl6O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1267873.
The Materials Project. Materials Data on TiSCl6O by Materials Project. United States. doi:10.17188/1267873.
The Materials Project. 2014. "Materials Data on TiSCl6O by Materials Project". United States. doi:10.17188/1267873. https://www.osti.gov/servlets/purl/1267873. Pub date:Fri Mar 21 00:00:00 EDT 2014
@article{osti_1267873,
title = {Materials Data on TiSCl6O by Materials Project},
author = {The Materials Project},
abstractNote = {(TiSOCl5)2Cl2 is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two TiSOCl5 clusters. In each TiSOCl5 cluster, Ti4+ is bonded in a 4-coordinate geometry to one O2- and three Cl1- atoms. The Ti–O bond length is 2.54 Å. There are a spread of Ti–Cl bond distances ranging from 1.84–2.34 Å. S4+ is bonded in a 3-coordinate geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.88 Å. There are one shorter (2.12 Å) and one longer (2.29 Å) S–Cl bond lengths. O2- is bonded in a 2-coordinate geometry to one Ti4+ and one S4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.},
doi = {10.17188/1267873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

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