Materials Data on Nb3Se10Br3 by Materials Project

doi:10.17188/1283463

Title: Materials Data on Nb3Se10Br3 by Materials Project

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Abstract

Nb3Se10Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb3Se10Br3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Nb5+ sites. In the first 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 second 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 2.58–2.73 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Nb–Br bond lengths. 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 (2.72 Å) and one longer (2.75 Å) Nb–Br bond lengths. In the fourth 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. There are one shorter (2.73 Å) and one longer (2.76 Å) Nb–Br bond lengths. In the fifth Nb5+more »« less

Authors:: The Materials Project

Publication Date:: Mon Dec 22 00:00:00 EST 2014

Other Number(s):: mp-679967

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:: 1283463

DOI:: https://doi.org/10.17188/1283463

Citation Formats


                    The Materials Project. Materials Data on Nb3Se10Br3 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1283463.

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                    The Materials Project. Materials Data on Nb3Se10Br3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283463

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                    The Materials Project. 2014.  
"Materials Data on Nb3Se10Br3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283463.  https://www.osti.gov/servlets/purl/1283463. Pub date:Mon Dec 22 00:00:00 EST 2014

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@article{osti_1283463,

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

  author       = {The Materials Project},

  abstractNote = {Nb3Se10Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb3Se10Br3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Nb5+ sites. In the first 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 second 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 2.58–2.73 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Nb–Br bond lengths. 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 (2.72 Å) and one longer (2.75 Å) Nb–Br bond lengths. In the fourth 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. There are one shorter (2.73 Å) and one longer (2.76 Å) Nb–Br bond lengths. In the fifth 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 sixth 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 2.59–2.73 Å. There are one shorter (2.73 Å) and one longer (2.75 Å) Nb–Br bond lengths. There are twenty 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 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two 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 Nb5+ and one Se+1.20- atom. The Se–Se bond length is 2.38 Å. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. 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 4-coordinate geometry to two Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the thirteenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourteenth Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Br bond length is 3.10 Å. In the fifteenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixteenth 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–Br bond length is 3.28 Å. In the seventeenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the eighteenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the nineteenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the twentieth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two 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 a distorted single-bond geometry to one Nb5+ and one Se+1.20- atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Nb5+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ atom.},

  doi          = {10.17188/1283463},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Dec 22 00:00:00 EST 2014},

  month        = {Mon Dec 22 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1283463

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