Materials Data on Eu2PI by Materials Project

doi:10.17188/1275216

Title: Materials Data on Eu2PI by Materials Project

Abstract

Eu2PI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded to three equivalent P3- and three equivalent I1- atoms to form a mixture of edge and corner-sharing EuP3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–P bond lengths are 2.96 Å. All Eu–I bond lengths are 3.45 Å. P3- is bonded to six equivalent Eu2+ atoms to form PEu6 octahedra that share corners with six equivalent IEu6 octahedra, edges with six equivalent PEu6 octahedra, and edges with six equivalent IEu6 octahedra. The corner-sharing octahedral tilt angles are 12°. I1- is bonded to six equivalent Eu2+ atoms to form distorted IEu6 octahedra that share corners with six equivalent PEu6 octahedra, edges with six equivalent PEu6 octahedra, and edges with six equivalent IEu6 octahedra. The corner-sharing octahedral tilt angles are 12°.

Publication Date:: 2020-07-14

Other Number(s):: mp-569689

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; Eu2PI; Eu-I-P

OSTI Identifier:: 1275216

DOI:: 10.17188/1275216

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                    The Materials Project. Materials Data on Eu2PI by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275216.

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                    The Materials Project. Materials Data on Eu2PI by Materials Project.  United States.  doi:10.17188/1275216.

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                    The Materials Project. 2020.  
"Materials Data on Eu2PI by Materials Project".  United States.  doi:10.17188/1275216.  https://www.osti.gov/servlets/purl/1275216. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1275216,

  title        = {Materials Data on Eu2PI by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Eu2PI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded to three equivalent P3- and three equivalent I1- atoms to form a mixture of edge and corner-sharing EuP3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–P bond lengths are 2.96 Å. All Eu–I bond lengths are 3.45 Å. P3- is bonded to six equivalent Eu2+ atoms to form PEu6 octahedra that share corners with six equivalent IEu6 octahedra, edges with six equivalent PEu6 octahedra, and edges with six equivalent IEu6 octahedra. The corner-sharing octahedral tilt angles are 12°. I1- is bonded to six equivalent Eu2+ atoms to form distorted IEu6 octahedra that share corners with six equivalent PEu6 octahedra, edges with six equivalent PEu6 octahedra, and edges with six equivalent IEu6 octahedra. The corner-sharing octahedral tilt angles are 12°.},

  doi          = {10.17188/1275216},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)