Materials Data on Er7Ru2C11 by Materials Project

doi:10.17188/1202879

Title: Materials Data on Er7Ru2C11 by Materials Project

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Abstract

Er7Ru2C11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+2.55- atoms to form ErC6 octahedra that share corners with four CEr4RuC octahedra and edges with two equivalent ErC6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Er–C bond distances ranging from 2.42–2.58 Å. In the second Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.45–2.57 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.34–2.72 Å. In the fourth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.48–2.70 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a distorted square co-planar geometry to four C+2.55- atoms. There are two shorter (1.98 Å) and two longer (2.68 Å) Ru–C bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in amore »« less

Publication Date:: 2017-05-11

Other Number(s):: mp-28833

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Er-Ru; Er7Ru2C11; crystal structure

OSTI Identifier:: 1202879

DOI:: https://doi.org/10.17188/1202879

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                    Materials Data on Er7Ru2C11 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1202879.

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                    Materials Data on Er7Ru2C11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202879

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                    2017.  
"Materials Data on Er7Ru2C11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202879.  https://www.osti.gov/servlets/purl/1202879. Pub date:Thu May 11 04:00:00 UTC 2017

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@article{osti_1202879,

  title        = {Materials Data on Er7Ru2C11 by Materials Project},

  
  abstractNote = {Er7Ru2C11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+2.55- atoms to form ErC6 octahedra that share corners with four CEr4RuC octahedra and edges with two equivalent ErC6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Er–C bond distances ranging from 2.42–2.58 Å. In the second Er3+ site, Er3+ is bonded in a 5-coordinate geometry to five C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.45–2.57 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.34–2.72 Å. In the fourth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Er–C bond distances ranging from 2.48–2.70 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a distorted square co-planar geometry to four C+2.55- atoms. There are two shorter (1.98 Å) and two longer (2.68 Å) Ru–C bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in a trigonal planar geometry to three C+2.55- atoms. There are one shorter (1.93 Å) and two longer (2.15 Å) Ru–C bond lengths. There are seven inequivalent C+2.55- sites. In the first C+2.55- site, C+2.55- is bonded to four Er3+ and two equivalent Ru+3.50+ atoms to form CEr4Ru2 octahedra that share corners with six CEr4RuC octahedra and edges with two equivalent CEr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. In the second C+2.55- site, C+2.55- is bonded in a 7-coordinate geometry to six Er3+ and one C+2.55- atom. The C–C bond length is 1.33 Å. In the third C+2.55- site, C+2.55- is bonded to four equivalent Er3+, one Ru+3.50+, and one C+2.55- atom to form distorted CEr4RuC octahedra that share corners with two equivalent ErC6 octahedra, corners with six CEr4Ru2 octahedra, and edges with four CEr4RuC octahedra. The corner-sharing octahedra tilt angles range from 15–52°. In the fourth C+2.55- site, C+2.55- is bonded to five Er3+ and one C+2.55- atom to form a mixture of corner and edge-sharing CEr5C octahedra. The corner-sharing octahedra tilt angles range from 15–70°. The C–C bond length is 1.38 Å. In the fifth C+2.55- site, C+2.55- is bonded in a 5-coordinate geometry to four Er3+ and one C+2.55- atom. The C–C bond length is 1.30 Å. In the sixth C+2.55- site, C+2.55- is bonded in a 3-coordinate geometry to six Er3+, one Ru+3.50+, and one C+2.55- atom. In the seventh C+2.55- site, C+2.55- is bonded to four Er3+, one Ru+3.50+, and one C+2.55- atom to form CEr4RuC octahedra that share a cornercorner with one ErC6 octahedra, corners with seven CEr4Ru2 octahedra, and edges with three CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–74°.},

  doi          = {10.17188/1202879},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1202879

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