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Title: Materials Data on TiS4(NCl)5 by Materials Project

Abstract

TiCl5N5S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N5S4 clusters and two TiCl5 clusters. In each N5S4 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded inmore » a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In each TiCl5 cluster, Ti4+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.27–2.49 Å. 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 water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ 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.« less

Publication Date:
Other Number(s):
mp-554353
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; TiS4(NCl)5; Cl-N-S-Ti
OSTI Identifier:
1267865
DOI:
10.17188/1267865

Citation Formats

The Materials Project. Materials Data on TiS4(NCl)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267865.
The Materials Project. Materials Data on TiS4(NCl)5 by Materials Project. United States. doi:10.17188/1267865.
The Materials Project. 2020. "Materials Data on TiS4(NCl)5 by Materials Project". United States. doi:10.17188/1267865. https://www.osti.gov/servlets/purl/1267865. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267865,
title = {Materials Data on TiS4(NCl)5 by Materials Project},
author = {The Materials Project},
abstractNote = {TiCl5N5S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N5S4 clusters and two TiCl5 clusters. In each N5S4 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.70 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In each TiCl5 cluster, Ti4+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.27–2.49 Å. 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 water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ 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 = {10.17188/1267865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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