Materials Data on Fe6W6C by Materials Project

doi:10.17188/1278248

Title: Materials Data on Fe6W6C by Materials Project

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Abstract

Fe6W6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 1-coordinate geometry to six Fe and one C atom. There are a spread of W–Fe bond distances ranging from 2.66–2.73 Å. The W–C bond length is 2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six equivalent W and six Fe atoms. There are three shorter (2.34 Å) and three longer (2.44 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share corners with six equivalent CW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with twelve equivalent FeFe6W6 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-624243

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; Fe6W6C; C-Fe-W

OSTI Identifier:: 1278248

DOI:: https://doi.org/10.17188/1278248

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                    The Materials Project. Materials Data on Fe6W6C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278248.

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                    The Materials Project. Materials Data on Fe6W6C by Materials Project.  United States.  doi:https://doi.org/10.17188/1278248

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                    The Materials Project. 2020.  
"Materials Data on Fe6W6C by Materials Project".  United States.  doi:https://doi.org/10.17188/1278248.  https://www.osti.gov/servlets/purl/1278248. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1278248,

  title        = {Materials Data on Fe6W6C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe6W6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 1-coordinate geometry to six Fe and one C atom. There are a spread of W–Fe bond distances ranging from 2.66–2.73 Å. The W–C bond length is 2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six equivalent W and six Fe atoms. There are three shorter (2.34 Å) and three longer (2.44 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share corners with six equivalent CW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with twelve equivalent FeFe6W6 cuboctahedra.},

  doi          = {10.17188/1278248},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1278248

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