Materials Data on Nb3Se12I by Materials Project

doi:10.17188/1273773

Title: Materials Data on Nb3Se12I by Materials Project

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Abstract

(NbSe4)3I crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.76 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.75 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.79 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one Se1- atom. The Se–Se bond length is 2.37 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-567252

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; Nb3Se12I; I-Nb-Se

OSTI Identifier:: 1273773

DOI:: https://doi.org/10.17188/1273773

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                    The Materials Project. Materials Data on Nb3Se12I by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273773.

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                    The Materials Project. Materials Data on Nb3Se12I by Materials Project.  United States.  doi:https://doi.org/10.17188/1273773

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                    The Materials Project. 2020.  
"Materials Data on Nb3Se12I by Materials Project".  United States.  doi:https://doi.org/10.17188/1273773.  https://www.osti.gov/servlets/purl/1273773. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1273773,

  title        = {Materials Data on Nb3Se12I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NbSe4)3I crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.76 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.66–2.75 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of Nb–Se bond distances ranging from 2.60–2.79 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one Se1- atom. The Se–Se bond length is 2.37 Å. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+, one Se1-, and two equivalent I1- atoms. There are one shorter (3.93 Å) and one longer (4.15 Å) Se–I bond lengths. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Nb+4.33+ and one I1- atom. The Se–I bond length is 3.41 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.},

  doi          = {10.17188/1273773},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1273773

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