Materials Data on Er15C19 by Materials Project

doi:10.17188/1199006

Title: Materials Data on Er15C19 by Materials Project

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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

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-22827

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Er15C19; C-Er

OSTI Identifier:: 1199006

DOI:: https://doi.org/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:https://doi.org/10.17188/1199006

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                    The Materials Project. 2020.  
"Materials Data on Er15C19 by Materials Project".  United States.  doi:https://doi.org/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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DOI: https://doi.org/10.17188/1199006

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