Materials Data on KPSe3 by Materials Project

doi:10.17188/1276266

Title: Materials Data on KPSe3 by Materials Project

Abstract

KPSe3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.55 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P5+ atom.

Publication Date:: 2020-04-30

Other Number(s):: mp-571452

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; KPSe3; K-P-Se

OSTI Identifier:: 1276266

DOI:: 10.17188/1276266

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                    The Materials Project. Materials Data on KPSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276266.

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                    The Materials Project. Materials Data on KPSe3 by Materials Project.  United States.  doi:10.17188/1276266.

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                    The Materials Project. 2020.  
"Materials Data on KPSe3 by Materials Project".  United States.  doi:10.17188/1276266.  https://www.osti.gov/servlets/purl/1276266. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1276266,

  title        = {Materials Data on KPSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KPSe3 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.55 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.38 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P5+ atom.},

  doi          = {10.17188/1276266},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)