Materials Data on Nb10Se40I3 by Materials Project

doi:10.17188/1274902

Title: Materials Data on Nb10Se40I3 by Materials Project

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Abstract

(NbSe4)10I3 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. there are three inequivalent Nb+4.90+ sites. In the first Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.75 Å. In the second Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.77 Å. There are six inequivalent Se+1.15- sites. In the first Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the second Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the third Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.60 Å. In the fourth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+, one Se+1.15-, and two equivalent I1- atoms. The Se–Se bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-569026

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; Nb10Se40I3; I-Nb-Se

OSTI Identifier:: 1274902

DOI:: https://doi.org/10.17188/1274902

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                    The Materials Project. Materials Data on Nb10Se40I3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274902.

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                    The Materials Project. Materials Data on Nb10Se40I3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274902

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                    The Materials Project. 2020.  
"Materials Data on Nb10Se40I3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274902.  https://www.osti.gov/servlets/purl/1274902. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1274902,

  title        = {Materials Data on Nb10Se40I3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NbSe4)10I3 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. there are three inequivalent Nb+4.90+ sites. In the first Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.75 Å. In the second Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.77 Å. There are six inequivalent Se+1.15- sites. In the first Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the second Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the third Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.60 Å. In the fourth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+, one Se+1.15-, and two equivalent I1- atoms. The Se–Se bond length is 2.36 Å. Both Se–I bond lengths are 4.09 Å. In the fifth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.41 Å. In the sixth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to eight Se+1.15- atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight equivalent Se+1.15- atoms.},

  doi          = {10.17188/1274902},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1274902

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