Materials Data on Lu2FeC4 by Materials Project

doi:10.17188/1705423

Title: Materials Data on Lu2FeC4 by Materials Project

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Abstract

Lu2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Lu–C bond distances ranging from 2.32–2.58 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CLu5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Fe–C bond lengths are 1.90 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Lu3+ and one C2- atom to form distorted CLu5C octahedra that share corners with six equivalent CLu5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CLu5C octahedra. The corner-sharing octahedra tilt angles range from 7–53°. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Lu3+, two equivalent Fe2+, and one C2- atom.

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1104515

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; Lu2FeC4; C-Fe-Lu

OSTI Identifier:: 1705423

DOI:: https://doi.org/10.17188/1705423

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                    The Materials Project. Materials Data on Lu2FeC4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1705423.

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                    The Materials Project. Materials Data on Lu2FeC4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705423

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                    The Materials Project. 2018.  
"Materials Data on Lu2FeC4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705423.  https://www.osti.gov/servlets/purl/1705423. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1705423,

  title        = {Materials Data on Lu2FeC4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Lu–C bond distances ranging from 2.32–2.58 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CLu5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Fe–C bond lengths are 1.90 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Lu3+ and one C2- atom to form distorted CLu5C octahedra that share corners with six equivalent CLu5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CLu5C octahedra. The corner-sharing octahedra tilt angles range from 7–53°. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Lu3+, two equivalent Fe2+, and one C2- atom.},

  doi          = {10.17188/1705423},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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