Materials Data on LiMnSe2 by Materials Project

doi:10.17188/1186837

Title: Materials Data on LiMnSe2 by Materials Project

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Abstract

LiMnSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra, edges with six equivalent LiSe6 octahedra, and edges with three equivalent MnSe4 tetrahedra. There are three shorter (2.56 Å) and three longer (3.16 Å) Li–Se bond lengths. Mn3+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent LiSe6 octahedra, corners with six equivalent MnSe4 tetrahedra, and edges with three equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are one shorter (2.31 Å) and three longer (2.51 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and one Mn3+ atom to form SeLi3Mn tetrahedra that share corners with six equivalent SeLi3Mn3 octahedra, corners with six equivalent SeLi3Mn tetrahedra, and edges with three equivalent SeLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 18–67°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form distorted SeLi3Mn3 octahedra that share corners with six equivalent SeLi3Mn tetrahedra, edges withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-10231

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; LiMnSe2; Li-Mn-Se

OSTI Identifier:: 1186837

DOI:: https://doi.org/10.17188/1186837

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                    The Materials Project. Materials Data on LiMnSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1186837.

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                    The Materials Project. Materials Data on LiMnSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1186837

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                    The Materials Project. 2020.  
"Materials Data on LiMnSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1186837.  https://www.osti.gov/servlets/purl/1186837. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1186837,

  title        = {Materials Data on LiMnSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMnSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra, edges with six equivalent LiSe6 octahedra, and edges with three equivalent MnSe4 tetrahedra. There are three shorter (2.56 Å) and three longer (3.16 Å) Li–Se bond lengths. Mn3+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent LiSe6 octahedra, corners with six equivalent MnSe4 tetrahedra, and edges with three equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are one shorter (2.31 Å) and three longer (2.51 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and one Mn3+ atom to form SeLi3Mn tetrahedra that share corners with six equivalent SeLi3Mn3 octahedra, corners with six equivalent SeLi3Mn tetrahedra, and edges with three equivalent SeLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 18–67°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form distorted SeLi3Mn3 octahedra that share corners with six equivalent SeLi3Mn tetrahedra, edges with six equivalent SeLi3Mn3 octahedra, and edges with three equivalent SeLi3Mn tetrahedra.},

  doi          = {10.17188/1186837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1186837

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