Materials Data on Nb3(Cl3O4)2 by Materials Project

doi:10.17188/1753836

Title: Materials Data on Nb3(Cl3O4)2 by Materials Project

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Abstract

(Nb3O7)2O2(Cl2)6 crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twenty-four chlorine molecules, eight water molecules, and four Nb3O7 clusters. In each Nb3O7 cluster, Nb is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.73 Å) and four longer (2.10 Å) Nb–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nb atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1196556

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; Nb3(Cl3O4)2; Cl-Nb-O

OSTI Identifier:: 1753836

DOI:: https://doi.org/10.17188/1753836

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                    The Materials Project. Materials Data on Nb3(Cl3O4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753836.

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                    The Materials Project. Materials Data on Nb3(Cl3O4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753836

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                    The Materials Project. 2020.  
"Materials Data on Nb3(Cl3O4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753836.  https://www.osti.gov/servlets/purl/1753836. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1753836,

  title        = {Materials Data on Nb3(Cl3O4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Nb3O7)2O2(Cl2)6 crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twenty-four chlorine molecules, eight water molecules, and four Nb3O7 clusters. In each Nb3O7 cluster, Nb is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.73 Å) and four longer (2.10 Å) Nb–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nb atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb atoms.},

  doi          = {10.17188/1753836},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753836

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