Materials Data on NbI4 by Materials Project

doi:10.17188/1275439

Title: Materials Data on NbI4 by Materials Project

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Abstract

NbI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four NbI4 ribbons oriented in the (1, 0, 0) direction. Nb4+ is bonded to six I1- atoms to form edge-sharing NbI6 octahedra. There are a spread of Nb–I bond distances ranging from 2.73–2.93 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Nb4+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Nb4+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-570044

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; NbI4; I-Nb

OSTI Identifier:: 1275439

DOI:: https://doi.org/10.17188/1275439

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                    The Materials Project. Materials Data on NbI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275439.

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                    The Materials Project. Materials Data on NbI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275439

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                    The Materials Project. 2020.  
"Materials Data on NbI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275439.  https://www.osti.gov/servlets/purl/1275439. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1275439,

  title        = {Materials Data on NbI4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four NbI4 ribbons oriented in the (1, 0, 0) direction. Nb4+ is bonded to six I1- atoms to form edge-sharing NbI6 octahedra. There are a spread of Nb–I bond distances ranging from 2.73–2.93 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Nb4+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Nb4+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Nb4+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.},

  doi          = {10.17188/1275439},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275439

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