Materials Data on NbSeCl3 by Materials Project

doi:10.17188/1275613

Title: Materials Data on NbSeCl3 by Materials Project

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Abstract

NbSeCl3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbSeCl3 ribbon oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five Cl1- atoms to form a mixture of distorted edge and face-sharing NbSe2Cl5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.70 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.37–2.62 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-570270

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; NbSeCl3; Cl-Nb-Se

OSTI Identifier:: 1275613

DOI:: https://doi.org/10.17188/1275613

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                    The Materials Project. Materials Data on NbSeCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275613.

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                    The Materials Project. Materials Data on NbSeCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275613

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                    The Materials Project. 2020.  
"Materials Data on NbSeCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275613.  https://www.osti.gov/servlets/purl/1275613. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1275613,

  title        = {Materials Data on NbSeCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbSeCl3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbSeCl3 ribbon oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five Cl1- atoms to form a mixture of distorted edge and face-sharing NbSe2Cl5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.70 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.37–2.62 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1275613},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275613

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