Materials Data on Li5SiAs3 by Materials Project

doi:10.17188/1207520

Title: Materials Data on Li5SiAs3 by Materials Project

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Abstract

Li5SiAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent SiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.61 Å) Li–As bond lengths. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.55–2.83 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.58–2.64 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners withmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-38407

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; Li5SiAs3; As-Li-Si

OSTI Identifier:: 1207520

DOI:: https://doi.org/10.17188/1207520

Citation Formats


                    The Materials Project. Materials Data on Li5SiAs3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207520.

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                    The Materials Project. Materials Data on Li5SiAs3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207520

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                    The Materials Project. 2020.  
"Materials Data on Li5SiAs3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207520.  https://www.osti.gov/servlets/purl/1207520. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1207520,

  title        = {Materials Data on Li5SiAs3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li5SiAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent SiAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.61 Å) Li–As bond lengths. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.55–2.83 Å. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.58–2.64 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.66 Å) Si–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Si4+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4+ atom.},

  doi          = {10.17188/1207520},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207520

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