Materials Data on Er2FeC4 by Materials Project

doi:10.17188/1317264

Title: Materials Data on Er2FeC4 by Materials Project

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Abstract

Er2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Er–C bond distances ranging from 2.37–2.64 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CEr5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. All Fe–C bond lengths are 1.91 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Er3+, two equivalent Fe2+, and one C2- atom. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded to five equivalent Er3+ and one C2- atom to form distorted CEr5C octahedra that share corners with six equivalent CEr5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 7–54°.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-9977

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; Er2FeC4; C-Er-Fe

OSTI Identifier:: 1317264

DOI:: https://doi.org/10.17188/1317264

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                    The Materials Project. Materials Data on Er2FeC4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317264.

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                    The Materials Project. Materials Data on Er2FeC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1317264

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                    The Materials Project. 2020.  
"Materials Data on Er2FeC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1317264.  https://www.osti.gov/servlets/purl/1317264. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1317264,

  title        = {Materials Data on Er2FeC4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Er–C bond distances ranging from 2.37–2.64 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CEr5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. All Fe–C bond lengths are 1.91 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Er3+, two equivalent Fe2+, and one C2- atom. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded to five equivalent Er3+ and one C2- atom to form distorted CEr5C octahedra that share corners with six equivalent CEr5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 7–54°.},

  doi          = {10.17188/1317264},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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