Materials Data on ThFe2SiC by Materials Project

doi:10.17188/1275240

Title: Materials Data on ThFe2SiC by Materials Project

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Abstract

ThFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Th–Si bond lengths are 3.03 Å. All Th–C bond lengths are 2.66 Å. Fe2+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.42 Å. The Fe–C bond length is 1.80 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Th4+ and six equivalent Fe2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing CTh4Fe2 octahedra. The corner-sharing octahedral tilt angles are 27°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-569748

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; ThFe2SiC; C-Fe-Si-Th

OSTI Identifier:: 1275240

DOI:: https://doi.org/10.17188/1275240

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                    The Materials Project. Materials Data on ThFe2SiC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275240.

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                    The Materials Project. Materials Data on ThFe2SiC by Materials Project.  United States.  doi:https://doi.org/10.17188/1275240

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                    The Materials Project. 2020.  
"Materials Data on ThFe2SiC by Materials Project".  United States.  doi:https://doi.org/10.17188/1275240.  https://www.osti.gov/servlets/purl/1275240. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1275240,

  title        = {Materials Data on ThFe2SiC by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Th–Si bond lengths are 3.03 Å. All Th–C bond lengths are 2.66 Å. Fe2+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.42 Å. The Fe–C bond length is 1.80 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Th4+ and six equivalent Fe2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing CTh4Fe2 octahedra. The corner-sharing octahedral tilt angles are 27°.},

  doi          = {10.17188/1275240},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275240

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