Materials Data on Nb3ICl6 by Materials Project

doi:10.17188/1202684

Title: Materials Data on Nb3ICl6 by Materials Project

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Abstract

Nb3ICl6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded in a distorted square co-planar geometry to one I1- and four Cl1- atoms. The Nb–I bond length is 3.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.46–2.48 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms.

Publication Date:: 2020-05-29

Other Number(s):: mp-28585

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-I-Nb; Nb3ICl6; crystal structure

OSTI Identifier:: 1202684

DOI:: https://doi.org/10.17188/1202684

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                    Materials Data on Nb3ICl6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202684.

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                    Materials Data on Nb3ICl6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202684

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                    2020.  
"Materials Data on Nb3ICl6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202684.  https://www.osti.gov/servlets/purl/1202684. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1202684,

  title        = {Materials Data on Nb3ICl6 by Materials Project},

  
  abstractNote = {Nb3ICl6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded in a distorted square co-planar geometry to one I1- and four Cl1- atoms. The Nb–I bond length is 3.27 Å. There are a spread of Nb–Cl bond distances ranging from 2.46–2.48 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Nb+2.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms.},

  doi          = {10.17188/1202684},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1202684

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