Materials Data on LiAs by Materials Project

doi:10.17188/1307852

Title: Materials Data on LiAs by Materials Project

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Abstract

LiAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six As1- atoms to form a mixture of distorted edge and corner-sharing LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of Li–As bond distances ranging from 2.67–2.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Li–As bond distances ranging from 2.67–2.94 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-7943

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; LiAs; As-Li

OSTI Identifier:: 1307852

DOI:: https://doi.org/10.17188/1307852

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                    The Materials Project. Materials Data on LiAs by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1307852.

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                    The Materials Project. Materials Data on LiAs by Materials Project.  United States.  doi:https://doi.org/10.17188/1307852

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                    The Materials Project. 2020.  
"Materials Data on LiAs by Materials Project".  United States.  doi:https://doi.org/10.17188/1307852.  https://www.osti.gov/servlets/purl/1307852. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1307852,

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

  author       = {The Materials Project},

  abstractNote = {LiAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six As1- atoms to form a mixture of distorted edge and corner-sharing LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of Li–As bond distances ranging from 2.67–2.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Li–As bond distances ranging from 2.67–2.94 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms.},

  doi          = {10.17188/1307852},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1307852

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