Materials Data on CeP2O7 by Materials Project

doi:10.17188/1198762

Title: Materials Data on CeP2O7 by Materials Project

Abstract

CeP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ce–O bond lengths are 2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-22524

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; CeP2O7; Ce-O-P

OSTI Identifier:: 1198762

DOI:: 10.17188/1198762

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                    The Materials Project. Materials Data on CeP2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198762.

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                    The Materials Project. Materials Data on CeP2O7 by Materials Project.  United States.  doi:10.17188/1198762.

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                    The Materials Project. 2020.  
"Materials Data on CeP2O7 by Materials Project".  United States.  doi:10.17188/1198762.  https://www.osti.gov/servlets/purl/1198762. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1198762,

  title        = {Materials Data on CeP2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ce–O bond lengths are 2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.},

  doi          = {10.17188/1198762},

  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)