Materials Data on Li6PS5Cl by Materials Project

doi:10.17188/1316731

Title: Materials Data on Li6PS5Cl by Materials Project

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Abstract

Li6PS5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Li6PS5 framework. In the Li6PS5 framework, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.42 Å) Li–S bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form corner-sharing SLi6 octahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six equivalent SLi3P tetrahedra. The corner-sharing octahedral tilt angles are 54°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-985592

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; Li6PS5Cl; Cl-Li-P-S

OSTI Identifier:: 1316731

DOI:: https://doi.org/10.17188/1316731

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                    The Materials Project. Materials Data on Li6PS5Cl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316731.

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                    The Materials Project. Materials Data on Li6PS5Cl by Materials Project.  United States.  doi:https://doi.org/10.17188/1316731

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                    The Materials Project. 2020.  
"Materials Data on Li6PS5Cl by Materials Project".  United States.  doi:https://doi.org/10.17188/1316731.  https://www.osti.gov/servlets/purl/1316731. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1316731,

  title        = {Materials Data on Li6PS5Cl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li6PS5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Li6PS5 framework. In the Li6PS5 framework, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.42 Å) Li–S bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form corner-sharing SLi6 octahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six equivalent SLi3P tetrahedra. The corner-sharing octahedral tilt angles are 54°.},

  doi          = {10.17188/1316731},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1316731

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