Materials Data on CeHfO4 by Materials Project

doi:10.17188/1288721

Title: Materials Data on CeHfO4 by Materials Project

Abstract

CeHfO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.52 Å. Hf4+ is bonded to six O2- atoms to form distorted edge-sharing HfO6 octahedra. There are a spread of Hf–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce4+ and one Hf4+ atom. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Hf2 tetrahedra.

Publication Date:: 2020-07-22

Other Number(s):: mp-752669

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; CeHfO4; Ce-Hf-O

OSTI Identifier:: 1288721

DOI:: 10.17188/1288721

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                    The Materials Project. Materials Data on CeHfO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288721.

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                    The Materials Project. Materials Data on CeHfO4 by Materials Project.  United States.  doi:10.17188/1288721.

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                    The Materials Project. 2020.  
"Materials Data on CeHfO4 by Materials Project".  United States.  doi:10.17188/1288721.  https://www.osti.gov/servlets/purl/1288721. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1288721,

  title        = {Materials Data on CeHfO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeHfO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.52 Å. Hf4+ is bonded to six O2- atoms to form distorted edge-sharing HfO6 octahedra. There are a spread of Hf–O bond distances ranging from 2.03–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce4+ and one Hf4+ atom. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Hf2 tetrahedra.},

  doi          = {10.17188/1288721},

  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)