Materials Data on Nb3TeI7 by Materials Project

doi:10.17188/1204167

Title: Materials Data on Nb3TeI7 by Materials Project

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Abstract

Nb3TeI7 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Nb3TeI7 sheets oriented in the (0, 0, 1) direction. Nb3+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.77–3.06 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-29689

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; Nb3TeI7; I-Nb-Te

OSTI Identifier:: 1204167

DOI:: https://doi.org/10.17188/1204167

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                    The Materials Project. Materials Data on Nb3TeI7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204167.

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                    The Materials Project. Materials Data on Nb3TeI7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204167

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                    The Materials Project. 2020.  
"Materials Data on Nb3TeI7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204167.  https://www.osti.gov/servlets/purl/1204167. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1204167,

  title        = {Materials Data on Nb3TeI7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3TeI7 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Nb3TeI7 sheets oriented in the (0, 0, 1) direction. Nb3+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.77–3.06 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Nb3+ atoms.},

  doi          = {10.17188/1204167},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204167

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