Materials Data on LiFeAs by Materials Project

doi:10.17188/1196927

Title: Materials Data on LiFeAs by Materials Project

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Abstract

LiFeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve equivalent FeAs4 tetrahedra, corners with four equivalent LiAs5 trigonal bipyramids, edges with four equivalent FeAs4 tetrahedra, and edges with eight equivalent LiAs5 trigonal bipyramids. There are one shorter (2.71 Å) and four longer (2.76 Å) Li–As bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra, corners with twelve equivalent LiAs5 trigonal bipyramids, edges with four equivalent FeAs4 tetrahedra, and edges with four equivalent LiAs5 trigonal bipyramids. All Fe–As bond lengths are 2.34 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Fe2+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-21471

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; LiFeAs; As-Fe-Li

OSTI Identifier:: 1196927

DOI:: https://doi.org/10.17188/1196927

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                    The Materials Project. Materials Data on LiFeAs by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196927.

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                    The Materials Project. Materials Data on LiFeAs by Materials Project.  United States.  doi:https://doi.org/10.17188/1196927

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                    The Materials Project. 2020.  
"Materials Data on LiFeAs by Materials Project".  United States.  doi:https://doi.org/10.17188/1196927.  https://www.osti.gov/servlets/purl/1196927. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1196927,

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

  author       = {The Materials Project},

  abstractNote = {LiFeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve equivalent FeAs4 tetrahedra, corners with four equivalent LiAs5 trigonal bipyramids, edges with four equivalent FeAs4 tetrahedra, and edges with eight equivalent LiAs5 trigonal bipyramids. There are one shorter (2.71 Å) and four longer (2.76 Å) Li–As bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra, corners with twelve equivalent LiAs5 trigonal bipyramids, edges with four equivalent FeAs4 tetrahedra, and edges with four equivalent LiAs5 trigonal bipyramids. All Fe–As bond lengths are 2.34 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Fe2+ atoms.},

  doi          = {10.17188/1196927},

  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/10.17188/1196927

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