Materials Data on PrP3(HO2)6 by Materials Project

doi:10.17188/1269149

Title: Materials Data on PrP3(HO2)6 by Materials Project

Abstract

PrP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.52 Å) and three longer (2.60 Å) Pr–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.

Publication Date:: 2020-07-17

Other Number(s):: mp-556063

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; PrP3(HO2)6; H-O-P-Pr

OSTI Identifier:: 1269149

DOI:: 10.17188/1269149

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                    The Materials Project. Materials Data on PrP3(HO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269149.

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                    The Materials Project. Materials Data on PrP3(HO2)6 by Materials Project.  United States.  doi:10.17188/1269149.

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                    The Materials Project. 2020.  
"Materials Data on PrP3(HO2)6 by Materials Project".  United States.  doi:10.17188/1269149.  https://www.osti.gov/servlets/purl/1269149. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1269149,

  title        = {Materials Data on PrP3(HO2)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.52 Å) and three longer (2.60 Å) Pr–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.},

  doi          = {10.17188/1269149},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)