Materials Data on Li6CrS4 by Materials Project

doi:10.17188/1289199

Title: Materials Data on Li6CrS4 by Materials Project

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Abstract

Li6CrS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CrS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Li–S bond lengths. Cr2+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Cr–S bond lengths are 2.40 Å. S2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted corner and edge-sharing SLi6Cr pentagonal bipyramids.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-753966

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; Li6CrS4; Cr-Li-S

OSTI Identifier:: 1289199

DOI:: https://doi.org/10.17188/1289199

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                    The Materials Project. Materials Data on Li6CrS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289199.

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                    The Materials Project. Materials Data on Li6CrS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289199

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                    The Materials Project. 2020.  
"Materials Data on Li6CrS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289199.  https://www.osti.gov/servlets/purl/1289199. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1289199,

  title        = {Materials Data on Li6CrS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li6CrS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CrS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Li–S bond lengths. Cr2+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Cr–S bond lengths are 2.40 Å. S2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted corner and edge-sharing SLi6Cr pentagonal bipyramids.},

  doi          = {10.17188/1289199},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289199

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