Materials Data on LiIn2CuSe4 by Materials Project

doi:10.17188/1732416

Title: Materials Data on LiIn2CuSe4 by Materials Project

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Abstract

LiCuIn2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Se2- atoms to form LiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Li–Se bond lengths are 2.56 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded to one Li1+, one Cu1+, and two In3+ atoms to form corner-sharing SeLiIn2Cu tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1079491

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; LiIn2CuSe4; Cu-In-Li-Se

OSTI Identifier:: 1732416

DOI:: https://doi.org/10.17188/1732416

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                    The Materials Project. Materials Data on LiIn2CuSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732416.

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                    The Materials Project. Materials Data on LiIn2CuSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732416

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                    The Materials Project. 2020.  
"Materials Data on LiIn2CuSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732416.  https://www.osti.gov/servlets/purl/1732416. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1732416,

  title        = {Materials Data on LiIn2CuSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCuIn2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Se2- atoms to form LiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Li–Se bond lengths are 2.56 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded to one Li1+, one Cu1+, and two In3+ atoms to form corner-sharing SeLiIn2Cu tetrahedra.},

  doi          = {10.17188/1732416},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732416

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