Materials Data on LiZrSe2 by Materials Project

doi:10.17188/1273032

Title: Materials Data on LiZrSe2 by Materials Project

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Abstract

LiZrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 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 ZrSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Se bond lengths are 2.72 Å. Zr3+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent ZrSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–Se bond lengths are 2.75 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Zr3 pentagonal pyramids.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-1001615

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; LiZrSe2; Li-Se-Zr

OSTI Identifier:: 1273032

DOI:: https://doi.org/10.17188/1273032

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                    The Materials Project. Materials Data on LiZrSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273032.

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                    The Materials Project. Materials Data on LiZrSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273032

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                    The Materials Project. 2020.  
"Materials Data on LiZrSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273032.  https://www.osti.gov/servlets/purl/1273032. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1273032,

  title        = {Materials Data on LiZrSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiZrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 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 ZrSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Se bond lengths are 2.72 Å. Zr3+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent ZrSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–Se bond lengths are 2.75 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Zr3 pentagonal pyramids.},

  doi          = {10.17188/1273032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273032

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