Materials Data on CsLiU(PS4)2 by Materials Project

doi:10.17188/1718216

Title: Materials Data on CsLiU(PS4)2 by Materials Project

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Abstract

CsLiU(PS4)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.60 Å) and three longer (3.61 Å) Cs–S bond lengths. Li1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.60–3.23 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.92 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, one U4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one U4+, and one P5+ atom. In the third S2- site, S2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1204089

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; CsLiU(PS4)2; Cs-Li-P-S-U

OSTI Identifier:: 1718216

DOI:: https://doi.org/10.17188/1718216

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                    The Materials Project. Materials Data on CsLiU(PS4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718216.

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                    The Materials Project. Materials Data on CsLiU(PS4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718216

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                    The Materials Project. 2020.  
"Materials Data on CsLiU(PS4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718216.  https://www.osti.gov/servlets/purl/1718216. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1718216,

  title        = {Materials Data on CsLiU(PS4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsLiU(PS4)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.60 Å) and three longer (3.61 Å) Cs–S bond lengths. Li1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.60–3.23 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.92 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, one U4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one U4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, one U4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one U4+, and one P5+ atom.},

  doi          = {10.17188/1718216},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1718216

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