Materials Data on Ti(PCl6)4 by Materials Project

doi:10.17188/1284224

Title: Materials Data on Ti(PCl6)4 by Materials Project

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Abstract

TiCl6PCl6(PCl4)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is zero-dimensional and consists of twelve [pcl4]+1 molecules, four PCl6 clusters, and four TiCl6 clusters. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.19 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each TiCl6 cluster, Ti4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.35–2.41 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 single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Mon Sep 29 00:00:00 EDT 2014

Other Number(s):: mp-685813

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ti(PCl6)4; Cl-P-Ti

OSTI Identifier:: 1284224

DOI:: https://doi.org/10.17188/1284224

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                    The Materials Project. Materials Data on Ti(PCl6)4 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1284224.

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                    The Materials Project. Materials Data on Ti(PCl6)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284224

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                    The Materials Project. 2014.  
"Materials Data on Ti(PCl6)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284224.  https://www.osti.gov/servlets/purl/1284224. Pub date:Mon Sep 29 00:00:00 EDT 2014

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@article{osti_1284224,

  title        = {Materials Data on Ti(PCl6)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiCl6PCl6(PCl4)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is zero-dimensional and consists of twelve [pcl4]+1 molecules, four PCl6 clusters, and four TiCl6 clusters. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.19 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each TiCl6 cluster, Ti4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.35–2.41 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 single-bond geometry to one Ti4+ atom. 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          = {10.17188/1284224},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Sep 29 00:00:00 EDT 2014},

  month        = {Mon Sep 29 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1284224

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