Materials Data on KBaPSe4 by Materials Project

doi:10.17188/1192942

Title: Materials Data on KBaPSe4 by Materials Project

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Abstract

KBaPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.85 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.68 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.22 Å) and one longer (2.23 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, three equivalent Ba2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-18156

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; KBaPSe4; Ba-K-P-Se

OSTI Identifier:: 1192942

DOI:: https://doi.org/10.17188/1192942

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                    The Materials Project. Materials Data on KBaPSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192942.

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                    The Materials Project. Materials Data on KBaPSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192942

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                    The Materials Project. 2020.  
"Materials Data on KBaPSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192942.  https://www.osti.gov/servlets/purl/1192942. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1192942,

  title        = {Materials Data on KBaPSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBaPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.85 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.68 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.22 Å) and one longer (2.23 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, three equivalent Ba2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom.},

  doi          = {10.17188/1192942},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1192942

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