Materials Data on LiNbSe2 by Materials Project

doi:10.17188/1355388

Title: Materials Data on LiNbSe2 by Materials Project

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Abstract

LiNbSe2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids, edges with six equivalent LiSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. All Li–Se bond lengths are 2.68 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent NbSe6 pentagonal pyramids, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Nb–Se bond lengths are 2.64 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeLi3Nb3 pentagonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1025496

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; LiNbSe2; Li-Nb-Se

OSTI Identifier:: 1355388

DOI:: https://doi.org/10.17188/1355388

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                    The Materials Project. Materials Data on LiNbSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355388.

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                    The Materials Project. Materials Data on LiNbSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1355388

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                    The Materials Project. 2020.  
"Materials Data on LiNbSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1355388.  https://www.osti.gov/servlets/purl/1355388. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1355388,

  title        = {Materials Data on LiNbSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNbSe2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids, edges with six equivalent LiSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. All Li–Se bond lengths are 2.68 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent NbSe6 pentagonal pyramids, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Nb–Se bond lengths are 2.64 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeLi3Nb3 pentagonal pyramids.},

  doi          = {10.17188/1355388},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1355388

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