Materials Data on Nb3Se10Br3 by Materials Project

doi:10.17188/1274017

Title: Materials Data on Nb3Se10Br3 by Materials Project

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Abstract

Nb3Se10Br3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Br3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.58–2.74 Å. Both Nb–Br bond lengths are 2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.72 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.73 Å) and one longer (2.74 Å) Nb–Br bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-567731

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; Nb3Se10Br3; Br-Nb-Se

OSTI Identifier:: 1274017

DOI:: https://doi.org/10.17188/1274017

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                    The Materials Project. Materials Data on Nb3Se10Br3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274017.

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                    The Materials Project. Materials Data on Nb3Se10Br3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274017

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                    The Materials Project. 2020.  
"Materials Data on Nb3Se10Br3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274017.  https://www.osti.gov/servlets/purl/1274017. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1274017,

  title        = {Materials Data on Nb3Se10Br3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3Se10Br3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Nb3Se10Br3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.58–2.74 Å. Both Nb–Br bond lengths are 2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.72 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.73 Å) and one longer (2.74 Å) Nb–Br bond lengths. There are twelve inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Se bond length is 2.39 Å. The Se–Br bond length is 3.14 Å. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nb5+ atoms.},

  doi          = {10.17188/1274017},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274017

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