Materials Data on KCeSiS4 by Materials Project

doi:10.17188/1187607

Title: Materials Data on KCeSiS4 by Materials Project

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Abstract

KCeSiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.49 Å. Ce3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.47 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ce3+, and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Ce3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing SK3CeSi trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, three equivalent Ce3+, and one Si4+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-11170

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; KCeSiS4; Ce-K-S-Si

OSTI Identifier:: 1187607

DOI:: https://doi.org/10.17188/1187607

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                    The Materials Project. Materials Data on KCeSiS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187607.

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                    The Materials Project. Materials Data on KCeSiS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187607

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                    The Materials Project. 2020.  
"Materials Data on KCeSiS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187607.  https://www.osti.gov/servlets/purl/1187607. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1187607,

  title        = {Materials Data on KCeSiS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCeSiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.49 Å. Ce3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.47 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ce3+, and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Ce3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing SK3CeSi trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, three equivalent Ce3+, and one Si4+ atom.},

  doi          = {10.17188/1187607},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1187607

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