Materials Data on Nb3IrSe8 by Materials Project

doi:10.17188/1282571

Title: Materials Data on Nb3IrSe8 by Materials Project

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Abstract

Nb3IrSe8 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrSe8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.66 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.55–2.72 Å. In the third Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.72 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. All Ir–Se bond lengths are 2.56 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- ismore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-675066

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; Nb3IrSe8; Ir-Nb-Se

OSTI Identifier:: 1282571

DOI:: https://doi.org/10.17188/1282571

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                    The Materials Project. Materials Data on Nb3IrSe8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282571.

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                    The Materials Project. Materials Data on Nb3IrSe8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282571

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                    The Materials Project. 2020.  
"Materials Data on Nb3IrSe8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282571.  https://www.osti.gov/servlets/purl/1282571. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1282571,

  title        = {Materials Data on Nb3IrSe8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3IrSe8 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrSe8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.66 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.55–2.72 Å. In the third Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.72 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. All Ir–Se bond lengths are 2.56 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom.},

  doi          = {10.17188/1282571},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282571

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