Materials Data on Nb3InSe12 by Materials Project

doi:10.17188/1197150

Title: Materials Data on Nb3InSe12 by Materials Project

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Abstract

Nb3InSe12 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are four shorter (2.66 Å) and four longer (2.75 Å) Nb–Se bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Nb–Se bond distances ranging from 2.63–2.78 Å. In3+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+1.50- atoms. All In–Se bond lengths are 2.93 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two Nb5+ and one In3+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-21751

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; Nb3InSe12; In-Nb-Se

OSTI Identifier:: 1197150

DOI:: https://doi.org/10.17188/1197150

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                    The Materials Project. Materials Data on Nb3InSe12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197150.

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                    The Materials Project. Materials Data on Nb3InSe12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197150

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                    The Materials Project. 2020.  
"Materials Data on Nb3InSe12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197150.  https://www.osti.gov/servlets/purl/1197150. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1197150,

  title        = {Materials Data on Nb3InSe12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3InSe12 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are four shorter (2.66 Å) and four longer (2.75 Å) Nb–Se bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Nb–Se bond distances ranging from 2.63–2.78 Å. In3+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+1.50- atoms. All In–Se bond lengths are 2.93 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two Nb5+ and one In3+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom.},

  doi          = {10.17188/1197150},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1197150

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