Materials Data on Nb3FeSe6 by Materials Project

doi:10.17188/1676954

Title: Materials Data on Nb3FeSe6 by Materials Project

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Abstract

Nb3FeSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent FeSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.63 Å) and three longer (2.64 Å) Nb–Se bond lengths. Fe3+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.52 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Fe3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1190037

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; Nb3FeSe6; Fe-Nb-Se

OSTI Identifier:: 1676954

DOI:: https://doi.org/10.17188/1676954

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                    The Materials Project. Materials Data on Nb3FeSe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676954.

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                    The Materials Project. Materials Data on Nb3FeSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676954

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                    The Materials Project. 2020.  
"Materials Data on Nb3FeSe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676954.  https://www.osti.gov/servlets/purl/1676954. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1676954,

  title        = {Materials Data on Nb3FeSe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3FeSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent FeSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.63 Å) and three longer (2.64 Å) Nb–Se bond lengths. Fe3+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.52 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Fe3+ atom.},

  doi          = {10.17188/1676954},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676954

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