Materials Data on Nb2Se9 by Materials Project

doi:10.17188/1264953

Title: Materials Data on Nb2Se9 by Materials Project

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Abstract

Nb2Se9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb2Se9 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. Inmore »« less

Publication Date:: 2020-07-23

Other Number(s):: mp-541106

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Nb-Se; Nb2Se9; crystal structure

OSTI Identifier:: 1264953

DOI:: https://doi.org/10.17188/1264953

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                    Materials Data on Nb2Se9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264953.

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                    Materials Data on Nb2Se9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264953

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                    2020.  
"Materials Data on Nb2Se9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264953.  https://www.osti.gov/servlets/purl/1264953. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1264953,

  title        = {Materials Data on Nb2Se9 by Materials Project},

  
  abstractNote = {Nb2Se9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Nb2Se9 ribbon oriented in the (1, 1, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.11- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.76 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.40 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. The Se–Se bond length is 2.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted L-shaped geometry to two Nb5+ atoms. In the sixth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.11- atom.},

  doi          = {10.17188/1264953},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1264953

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