Materials Data on KPSe6 by Materials Project

doi:10.17188/1193275

Title: Materials Data on KPSe6 by Materials Project

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Abstract

KPSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one KPSe6 sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.80 Å. P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.33 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the second Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se1- atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Se–Se bond lengths. In the third Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one Se1- atom. In the fifth Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Se1- atoms. The Se–Se bond length is 2.37more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-18625

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; KPSe6; K-P-Se

OSTI Identifier:: 1193275

DOI:: https://doi.org/10.17188/1193275

Citation Formats


                    The Materials Project. Materials Data on KPSe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193275.

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                    The Materials Project. Materials Data on KPSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193275

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                    The Materials Project. 2020.  
"Materials Data on KPSe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193275.  https://www.osti.gov/servlets/purl/1193275. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1193275,

  title        = {Materials Data on KPSe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KPSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one KPSe6 sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.80 Å. P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.33 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the second Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se1- atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Se–Se bond lengths. In the third Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one Se1- atom. In the fifth Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Se1- atoms. The Se–Se bond length is 2.37 Å. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one Se1- atom.},

  doi          = {10.17188/1193275},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1193275

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