Materials Data on ErFeC6N6O5 by Materials Project

doi:10.17188/1719635

Title: Materials Data on ErFeC6N6O5 by Materials Project

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Abstract

FeErC6N6O5 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two iron molecules and two ErC6N6O5 sheets oriented in the (0, 0, 1) direction. In each ErC6N6O5 sheet, Er3+ is bonded in a 6-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Er–N bond lengths are 2.35 Å. All Er–O bond lengths are 2.92 Å. C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted linear geometry to one Er3+, one C+3.67+, and two equivalent O2- atoms. There are one shorter (2.93 Å) and one longer (3.02 Å) N–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to one Er3+, four equivalent N3-, and two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent O2- atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1213524

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; ErFeC6N6O5; C-Er-Fe-N-O

OSTI Identifier:: 1719635

DOI:: https://doi.org/10.17188/1719635

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                    The Materials Project. Materials Data on ErFeC6N6O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719635.

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                    The Materials Project. Materials Data on ErFeC6N6O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719635

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                    The Materials Project. 2020.  
"Materials Data on ErFeC6N6O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719635.  https://www.osti.gov/servlets/purl/1719635. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1719635,

  title        = {Materials Data on ErFeC6N6O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeErC6N6O5 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two iron molecules and two ErC6N6O5 sheets oriented in the (0, 0, 1) direction. In each ErC6N6O5 sheet, Er3+ is bonded in a 6-coordinate geometry to six equivalent N3- and three equivalent O2- atoms. All Er–N bond lengths are 2.35 Å. All Er–O bond lengths are 2.92 Å. C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted linear geometry to one Er3+, one C+3.67+, and two equivalent O2- atoms. There are one shorter (2.93 Å) and one longer (3.02 Å) N–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to one Er3+, four equivalent N3-, and two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent O2- atoms.},

  doi          = {10.17188/1719635},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1719635

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