Materials Data on KBaP by Materials Project

doi:10.17188/1313374

Title: Materials Data on KBaP by Materials Project

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Abstract

KBaP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent P3- atoms. All K–Ba bond lengths are 3.19 Å. All K–P bond lengths are 3.19 Å. Ba2+ is bonded in a distorted q6 geometry to four equivalent K1+ and six equivalent P3- atoms. All Ba–P bond lengths are 3.68 Å. P3- is bonded to four equivalent K1+ and six equivalent Ba2+ atoms to form a mixture of distorted face and corner-sharing PK4Ba6 tetrahedra.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-961648

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; KBaP; Ba-K-P

OSTI Identifier:: 1313374

DOI:: https://doi.org/10.17188/1313374

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                    The Materials Project. Materials Data on KBaP by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313374.

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                    The Materials Project. Materials Data on KBaP by Materials Project.  United States.  doi:https://doi.org/10.17188/1313374

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                    The Materials Project. 2020.  
"Materials Data on KBaP by Materials Project".  United States.  doi:https://doi.org/10.17188/1313374.  https://www.osti.gov/servlets/purl/1313374. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1313374,

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

  author       = {The Materials Project},

  abstractNote = {KBaP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent P3- atoms. All K–Ba bond lengths are 3.19 Å. All K–P bond lengths are 3.19 Å. Ba2+ is bonded in a distorted q6 geometry to four equivalent K1+ and six equivalent P3- atoms. All Ba–P bond lengths are 3.68 Å. P3- is bonded to four equivalent K1+ and six equivalent Ba2+ atoms to form a mixture of distorted face and corner-sharing PK4Ba6 tetrahedra.},

  doi          = {10.17188/1313374},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313374

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