Materials Data on Li6PS5I by Materials Project

doi:10.17188/1316702

Title: Materials Data on Li6PS5I by Materials Project

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Abstract

Li6PS5I crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.35 Å) and two longer (2.44 Å) Li–S bond lengths. Both Li–I bond lengths are 3.67 Å. 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 SLi6 octahedra that share corners with twelve equivalent SLi3P tetrahedra and faces with four equivalent ILi12 cuboctahedra. 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, corners with six equivalent SLi3P tetrahedra, and edges with three equivalent ILi12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. I1- is bonded to twelve equivalent Li1+ atoms to form distorted ILi12 cuboctahedra that share corners with twelve equivalent ILi12 cuboctahedra, edges with twelve equivalent SLi3P tetrahedra, and faces with four equivalent SLi6 octahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-985582

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; Li6PS5I; I-Li-P-S

OSTI Identifier:: 1316702

DOI:: https://doi.org/10.17188/1316702

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                    The Materials Project. Materials Data on Li6PS5I by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316702.

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                    The Materials Project. Materials Data on Li6PS5I by Materials Project.  United States.  doi:https://doi.org/10.17188/1316702

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                    The Materials Project. 2020.  
"Materials Data on Li6PS5I by Materials Project".  United States.  doi:https://doi.org/10.17188/1316702.  https://www.osti.gov/servlets/purl/1316702. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1316702,

  title        = {Materials Data on Li6PS5I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li6PS5I crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.35 Å) and two longer (2.44 Å) Li–S bond lengths. Both Li–I bond lengths are 3.67 Å. 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 SLi6 octahedra that share corners with twelve equivalent SLi3P tetrahedra and faces with four equivalent ILi12 cuboctahedra. 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, corners with six equivalent SLi3P tetrahedra, and edges with three equivalent ILi12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. I1- is bonded to twelve equivalent Li1+ atoms to form distorted ILi12 cuboctahedra that share corners with twelve equivalent ILi12 cuboctahedra, edges with twelve equivalent SLi3P tetrahedra, and faces with four equivalent SLi6 octahedra.},

  doi          = {10.17188/1316702},

  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/10.17188/1316702

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