Materials Data on TiSCl6O by Materials Project

doi:10.17188/1267873

Title: Materials Data on TiSCl6O by Materials Project

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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:: 2014-03-21

Other Number(s):: mp-554370

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cl-O-S-Ti; TiSCl6O; crystal structure

OSTI Identifier:: 1267873

DOI:: https://doi.org/10.17188/1267873

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                    Materials Data on TiSCl6O by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1267873.

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                    Materials Data on TiSCl6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1267873

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                    2014.  
"Materials Data on TiSCl6O by Materials Project".  United States.  doi:https://doi.org/10.17188/1267873.  https://www.osti.gov/servlets/purl/1267873. Pub date:Fri Mar 21 04:00:00 UTC 2014

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@article{osti_1267873,

  title        = {Materials Data on TiSCl6O by 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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DOI: https://doi.org/10.17188/1267873

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