Materials Data on CaFeAsF by Materials Project

doi:10.17188/1651581

Title: Materials Data on CaFeAsF by Materials Project

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Abstract

CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ca–As bond lengths are 3.28 Å. All Ca–F bond lengths are 2.40 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.57 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1080591

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; CaFeAsF; As-Ca-F-Fe

OSTI Identifier:: 1651581

DOI:: https://doi.org/10.17188/1651581

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                    The Materials Project. Materials Data on CaFeAsF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651581.

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                    The Materials Project. Materials Data on CaFeAsF by Materials Project.  United States.  doi:https://doi.org/10.17188/1651581

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                    The Materials Project. 2020.  
"Materials Data on CaFeAsF by Materials Project".  United States.  doi:https://doi.org/10.17188/1651581.  https://www.osti.gov/servlets/purl/1651581. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1651581,

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

  author       = {The Materials Project},

  abstractNote = {CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ca–As bond lengths are 3.28 Å. All Ca–F bond lengths are 2.40 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.57 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.},

  doi          = {10.17188/1651581},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651581

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