Materials Data on LaFe2AsN by Materials Project

doi:10.17188/1746353

Title: Materials Data on LaFe2AsN by Materials Project

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Abstract

LaFe2AsN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La2+ is bonded in a 4-coordinate geometry to three equivalent As3- and four equivalent N3- atoms. There are one shorter (3.03 Å) and two longer (3.15 Å) La–As bond lengths. All La–N bond lengths are 2.64 Å. Fe2+ is bonded in a distorted single-bond geometry to three equivalent As3- and one N3- atom. There are one shorter (2.43 Å) and two longer (2.45 Å) Fe–As bond lengths. The Fe–N bond length is 1.91 Å. As3- is bonded in a 9-coordinate geometry to three equivalent La2+ and six equivalent Fe2+ atoms. N3- is bonded to four equivalent La2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing NLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 20°.

Authors:: The Materials Project

Publication Date:: Sun Apr 26 00:00:00 EDT 2020

Other Number(s):: mp-1078491

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; LaFe2AsN; As-Fe-La-N

OSTI Identifier:: 1746353

DOI:: https://doi.org/10.17188/1746353

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                    The Materials Project. Materials Data on LaFe2AsN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746353.

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                    The Materials Project. Materials Data on LaFe2AsN by Materials Project.  United States.  doi:https://doi.org/10.17188/1746353

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                    The Materials Project. 2020.  
"Materials Data on LaFe2AsN by Materials Project".  United States.  doi:https://doi.org/10.17188/1746353.  https://www.osti.gov/servlets/purl/1746353. Pub date:Sun Apr 26 00:00:00 EDT 2020

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@article{osti_1746353,

  title        = {Materials Data on LaFe2AsN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaFe2AsN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La2+ is bonded in a 4-coordinate geometry to three equivalent As3- and four equivalent N3- atoms. There are one shorter (3.03 Å) and two longer (3.15 Å) La–As bond lengths. All La–N bond lengths are 2.64 Å. Fe2+ is bonded in a distorted single-bond geometry to three equivalent As3- and one N3- atom. There are one shorter (2.43 Å) and two longer (2.45 Å) Fe–As bond lengths. The Fe–N bond length is 1.91 Å. As3- is bonded in a 9-coordinate geometry to three equivalent La2+ and six equivalent Fe2+ atoms. N3- is bonded to four equivalent La2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing NLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 20°.},

  doi          = {10.17188/1746353},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Apr 26 00:00:00 EDT 2020},

  month        = {Sun Apr 26 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1746353

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