Materials Data on NbCl4 by Materials Project

doi:10.17188/1205370

Title: Materials Data on NbCl4 by Materials Project

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Abstract

NbCl4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two NbCl4 ribbons oriented in the (0, 1, 0) direction. Nb4+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.32–2.56 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb4+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-31040

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; NbCl4; Cl-Nb

OSTI Identifier:: 1205370

DOI:: https://doi.org/10.17188/1205370

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                    The Materials Project. Materials Data on NbCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205370.

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                    The Materials Project. Materials Data on NbCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205370

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                    The Materials Project. 2020.  
"Materials Data on NbCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205370.  https://www.osti.gov/servlets/purl/1205370. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1205370,

  title        = {Materials Data on NbCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbCl4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two NbCl4 ribbons oriented in the (0, 1, 0) direction. Nb4+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.32–2.56 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb4+ atoms.},

  doi          = {10.17188/1205370},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205370

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