Materials Data on ReP(Cl2O)3 by Materials Project

doi:10.17188/1276434

Title: Materials Data on ReP(Cl2O)3 by Materials Project

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Abstract

ReP(OCl2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReP(OCl2)3 clusters. Re7+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Re–O bond distances ranging from 1.71–2.43 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.39 Å. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six 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 Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1-more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-572794

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; ReP(Cl2O)3; Cl-O-P-Re

OSTI Identifier:: 1276434

DOI:: https://doi.org/10.17188/1276434

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                    The Materials Project. Materials Data on ReP(Cl2O)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276434.

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                    The Materials Project. Materials Data on ReP(Cl2O)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276434

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                    The Materials Project. 2020.  
"Materials Data on ReP(Cl2O)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276434.  https://www.osti.gov/servlets/purl/1276434. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1276434,

  title        = {Materials Data on ReP(Cl2O)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReP(OCl2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReP(OCl2)3 clusters. Re7+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Re–O bond distances ranging from 1.71–2.43 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.39 Å. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six 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 Re7+ 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 Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.},

  doi          = {10.17188/1276434},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1276434

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