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Title: Materials Data on TiS5(ClO3)2 by Materials Project

Abstract

TiS4O5Cl2SO is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur monoxide molecules and two TiS4O5Cl2 clusters. In each TiS4O5Cl2 cluster, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.65–2.07 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.52 Å. In the second S2+ site, S2+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The S–O bond length is 1.53 Å. The S–Cl bond length is 2.78 Å. In the third S2+ site, S2+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The S–O bond length is 1.53 Å. The S–Cl bond length is 2.08 Å. In the fourth S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and onemore » S2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.« less

Publication Date:
Other Number(s):
mp-1194018
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; TiS5(ClO3)2; Cl-O-S-Ti
OSTI Identifier:
1706775
DOI:
https://doi.org/10.17188/1706775

Citation Formats

The Materials Project. Materials Data on TiS5(ClO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706775.
The Materials Project. Materials Data on TiS5(ClO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1706775
The Materials Project. 2019. "Materials Data on TiS5(ClO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1706775. https://www.osti.gov/servlets/purl/1706775. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1706775,
title = {Materials Data on TiS5(ClO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiS4O5Cl2SO is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur monoxide molecules and two TiS4O5Cl2 clusters. In each TiS4O5Cl2 cluster, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.65–2.07 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.52 Å. In the second S2+ site, S2+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The S–O bond length is 1.53 Å. The S–Cl bond length is 2.78 Å. In the third S2+ site, S2+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The S–O bond length is 1.53 Å. The S–Cl bond length is 2.08 Å. In the fourth S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.},
doi = {10.17188/1706775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}