Materials Data on MoPCl9 by Materials Project

doi:10.17188/1199478

Title: Materials Data on MoPCl9 by Materials Project

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Abstract

MoCl5PCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one MoCl5 cluster. In the MoCl5 cluster, Mo4+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.34–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-23397

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; MoPCl9; Cl-Mo-P

OSTI Identifier:: 1199478

DOI:: https://doi.org/10.17188/1199478

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                    The Materials Project. Materials Data on MoPCl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199478.

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                    The Materials Project. Materials Data on MoPCl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199478

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                    The Materials Project. 2020.  
"Materials Data on MoPCl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199478.  https://www.osti.gov/servlets/purl/1199478. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1199478,

  title        = {Materials Data on MoPCl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MoCl5PCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and one MoCl5 cluster. In the MoCl5 cluster, Mo4+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.34–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom.},

  doi          = {10.17188/1199478},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199478

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