Materials Data on Fe3W10C3 by Materials Project

doi:10.17188/1745136

Title: Materials Data on Fe3W10C3 by Materials Project

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Abstract

W10Fe3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to two equivalent W and two equivalent Fe atoms. Both W–W bond lengths are 2.61 Å. Both W–Fe bond lengths are 2.53 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.92 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CFe2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Fe is bonded in a distorted rectangular see-saw-like geometry to two equivalent W and two equivalent C atoms. Both Fe–C bond lengths are 2.11 Å. C is bonded to four equivalent W and two equivalent Fe atoms to form CFe2W4 octahedra that share corners with six equivalent CFe2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–43°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1196849

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; Fe3W10C3; C-Fe-W

OSTI Identifier:: 1745136

DOI:: https://doi.org/10.17188/1745136

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                    The Materials Project. Materials Data on Fe3W10C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745136.

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                    The Materials Project. Materials Data on Fe3W10C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745136

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                    The Materials Project. 2020.  
"Materials Data on Fe3W10C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745136.  https://www.osti.gov/servlets/purl/1745136. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1745136,

  title        = {Materials Data on Fe3W10C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W10Fe3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to two equivalent W and two equivalent Fe atoms. Both W–W bond lengths are 2.61 Å. Both W–Fe bond lengths are 2.53 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.92 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CFe2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Fe is bonded in a distorted rectangular see-saw-like geometry to two equivalent W and two equivalent C atoms. Both Fe–C bond lengths are 2.11 Å. C is bonded to four equivalent W and two equivalent Fe atoms to form CFe2W4 octahedra that share corners with six equivalent CFe2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–43°.},

  doi          = {10.17188/1745136},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1745136

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