Materials Data on CsLi2BS3 by Materials Project

doi:10.17188/1270737

Title: Materials Data on CsLi2BS3 by Materials Project

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Abstract

CsLi2BS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.95 Å. Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+, two equivalent Li1+, and one B3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Li1+, and one B3+ atom.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-559238

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; CsLi2BS3; B-Cs-Li-S

OSTI Identifier:: 1270737

DOI:: https://doi.org/10.17188/1270737

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                    The Materials Project. Materials Data on CsLi2BS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270737.

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                    The Materials Project. Materials Data on CsLi2BS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270737

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                    The Materials Project. 2020.  
"Materials Data on CsLi2BS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270737.  https://www.osti.gov/servlets/purl/1270737. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1270737,

  title        = {Materials Data on CsLi2BS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsLi2BS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.95 Å. Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+, two equivalent Li1+, and one B3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Li1+, and one B3+ atom.},

  doi          = {10.17188/1270737},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270737

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