Materials Data on LiFeAs by Materials Project

doi:10.17188/1350352

Title: Materials Data on LiFeAs by Materials Project

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Abstract

LiFeAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to three equivalent Fe2+ and five equivalent As3- atoms to form LiFe3As5 hexagonal bipyramids that share corners with two equivalent LiFe3As5 hexagonal bipyramids, corners with three equivalent AsLi5Fe3 hexagonal bipyramids, edges with three equivalent AsLi5Fe3 hexagonal bipyramids, and edges with twelve equivalent LiFe3As5 hexagonal bipyramids. All Li–Fe bond lengths are 2.52 Å. There are three shorter (2.52 Å) and two longer (2.57 Å) Li–As bond lengths. Fe2+ is bonded in a distorted hexagonal planar geometry to three equivalent Li1+ and three equivalent As3- atoms. All Fe–As bond lengths are 2.52 Å. As3- is bonded to five equivalent Li1+ and three equivalent Fe2+ atoms to form AsLi5Fe3 hexagonal bipyramids that share corners with two equivalent AsLi5Fe3 hexagonal bipyramids, corners with three equivalent LiFe3As5 hexagonal bipyramids, edges with three equivalent LiFe3As5 hexagonal bipyramids, and edges with twelve equivalent AsLi5Fe3 hexagonal bipyramids.

Publication Date:: 2020-05-03

Other Number(s):: mp-1018785

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-Fe-Li; LiFeAs; crystal structure

OSTI Identifier:: 1350352

DOI:: https://doi.org/10.17188/1350352

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                    Materials Data on LiFeAs by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350352.

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                    Materials Data on LiFeAs by Materials Project.  United States.  doi:https://doi.org/10.17188/1350352

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                    2020.  
"Materials Data on LiFeAs by Materials Project".  United States.  doi:https://doi.org/10.17188/1350352.  https://www.osti.gov/servlets/purl/1350352. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1350352,

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

  
  abstractNote = {LiFeAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to three equivalent Fe2+ and five equivalent As3- atoms to form LiFe3As5 hexagonal bipyramids that share corners with two equivalent LiFe3As5 hexagonal bipyramids, corners with three equivalent AsLi5Fe3 hexagonal bipyramids, edges with three equivalent AsLi5Fe3 hexagonal bipyramids, and edges with twelve equivalent LiFe3As5 hexagonal bipyramids. All Li–Fe bond lengths are 2.52 Å. There are three shorter (2.52 Å) and two longer (2.57 Å) Li–As bond lengths. Fe2+ is bonded in a distorted hexagonal planar geometry to three equivalent Li1+ and three equivalent As3- atoms. All Fe–As bond lengths are 2.52 Å. As3- is bonded to five equivalent Li1+ and three equivalent Fe2+ atoms to form AsLi5Fe3 hexagonal bipyramids that share corners with two equivalent AsLi5Fe3 hexagonal bipyramids, corners with three equivalent LiFe3As5 hexagonal bipyramids, edges with three equivalent LiFe3As5 hexagonal bipyramids, and edges with twelve equivalent AsLi5Fe3 hexagonal bipyramids.},

  doi          = {10.17188/1350352},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1350352

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