Materials Data on Er15C19 by Materials Project

doi:10.17188/1199006

Title: Materials Data on Er15C19 by Materials Project

Abstract

Er15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.76 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.75 Å. In the third Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–C bond distances ranging from 2.48–2.63 Å. In the fourth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.57 Å) and one longer (2.60 Å) Er–C bond lengths. In the fifth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.58 Å) Er–Cmore »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-22827

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; Er15C19; C-Er

OSTI Identifier:: 1199006

DOI:: 10.17188/1199006

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                    The Materials Project. Materials Data on Er15C19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199006.

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                    The Materials Project. Materials Data on Er15C19 by Materials Project.  United States.  doi:10.17188/1199006.

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                    The Materials Project. 2020.  
"Materials Data on Er15C19 by Materials Project".  United States.  doi:10.17188/1199006.  https://www.osti.gov/servlets/purl/1199006. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199006,

  title        = {Materials Data on Er15C19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.76 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.75 Å. In the third Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–C bond distances ranging from 2.48–2.63 Å. In the fourth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.57 Å) and one longer (2.60 Å) Er–C bond lengths. In the fifth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.58 Å) Er–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Er3+ and two C+2.37- atoms. Both C–C bond lengths are 1.35 Å. In the second C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form a mixture of corner and edge-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 1–90°. In the fourth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with six CEr6 octahedra and edges with twelve CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with ten CEr6 octahedra and edges with eight CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°.},

  doi          = {10.17188/1199006},

  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)