Materials Data on Ca3FeN3 by Materials Project

doi:10.17188/1656262

Title: Materials Data on Ca3FeN3 by Materials Project

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Abstract

Ca3FeN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.48–2.63 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.76 Å. N3- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 15–48°.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1029659

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; Ca3FeN3; Ca-Fe-N

OSTI Identifier:: 1656262

DOI:: https://doi.org/10.17188/1656262

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                    The Materials Project. Materials Data on Ca3FeN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656262.

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                    The Materials Project. Materials Data on Ca3FeN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656262

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                    The Materials Project. 2020.  
"Materials Data on Ca3FeN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656262.  https://www.osti.gov/servlets/purl/1656262. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1656262,

  title        = {Materials Data on Ca3FeN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3FeN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.48–2.63 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.76 Å. N3- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 15–48°.},

  doi          = {10.17188/1656262},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1656262

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