Materials Data on CeRh3C by Materials Project

doi:10.17188/1198759

Title: Materials Data on CeRh3C by Materials Project

Abstract

CeRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Rh atoms to form CeRh12 cuboctahedra that share corners with twelve equivalent CeRh12 cuboctahedra, faces with six equivalent CeRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Ce–Rh bond lengths are 2.99 Å. Rh is bonded to four equivalent Ce and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RhCe4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.11 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent CeRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:: 2020-07-16

Other Number(s):: mp-22519

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; CeRh3C; C-Ce-Rh

OSTI Identifier:: 1198759

DOI:: 10.17188/1198759

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                    The Materials Project. Materials Data on CeRh3C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198759.

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                    The Materials Project. Materials Data on CeRh3C by Materials Project.  United States.  doi:10.17188/1198759.

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                    The Materials Project. 2020.  
"Materials Data on CeRh3C by Materials Project".  United States.  doi:10.17188/1198759.  https://www.osti.gov/servlets/purl/1198759. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1198759,

  title        = {Materials Data on CeRh3C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeRh3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Rh atoms to form CeRh12 cuboctahedra that share corners with twelve equivalent CeRh12 cuboctahedra, faces with six equivalent CeRh12 cuboctahedra, and faces with eight equivalent CRh6 octahedra. All Ce–Rh bond lengths are 2.99 Å. Rh is bonded to four equivalent Ce and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RhCe4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–C bond lengths are 2.11 Å. C is bonded to six equivalent Rh atoms to form CRh6 octahedra that share corners with six equivalent CRh6 octahedra and faces with eight equivalent CeRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1198759},

  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)