Materials Data on Re2PCl13 by Materials Project

doi:10.17188/1204312

Title: Materials Data on Re2PCl13 by Materials Project

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Abstract

Re2Cl9PCl4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two Re2Cl9 clusters. In each Re2Cl9 cluster, there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.32–2.44 Å. In the second Re4+ site, Re4+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.31–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom.

Publication Date:: 2020-04-30

Other Number(s):: mp-29878

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-P-Re; Re2PCl13; crystal structure

OSTI Identifier:: 1204312

DOI:: https://doi.org/10.17188/1204312

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                    Materials Data on Re2PCl13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204312.

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                    Materials Data on Re2PCl13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204312

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                    2020.  
"Materials Data on Re2PCl13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204312.  https://www.osti.gov/servlets/purl/1204312. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1204312,

  title        = {Materials Data on Re2PCl13 by Materials Project},

  
  abstractNote = {Re2Cl9PCl4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two Re2Cl9 clusters. In each Re2Cl9 cluster, there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.32–2.44 Å. In the second Re4+ site, Re4+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.31–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom.},

  doi          = {10.17188/1204312},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1204312

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