Materials Data on NbSeI3 by Materials Project

doi:10.17188/1266102

Title: Materials Data on NbSeI3 by Materials Project

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Abstract

NbSeI3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NbSeI3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five I1- atoms to form a mixture of distorted face and edge-sharing NbSe2I5 pentagonal bipyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Nb–Se bond lengths. There are a spread of Nb–I bond distances ranging from 2.78–3.00 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-541817

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; NbSeI3; I-Nb-Se

OSTI Identifier:: 1266102

DOI:: https://doi.org/10.17188/1266102

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                    The Materials Project. Materials Data on NbSeI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266102.

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                    The Materials Project. Materials Data on NbSeI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266102

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                    The Materials Project. 2020.  
"Materials Data on NbSeI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266102.  https://www.osti.gov/servlets/purl/1266102. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1266102,

  title        = {Materials Data on NbSeI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbSeI3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NbSeI3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five I1- atoms to form a mixture of distorted face and edge-sharing NbSe2I5 pentagonal bipyramids. There are one shorter (2.60 Å) and one longer (2.67 Å) Nb–Se bond lengths. There are a spread of Nb–I bond distances ranging from 2.78–3.00 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1266102},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266102

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