Materials Data on FeSe2NO8 by Materials Project

doi:10.17188/1676569

Title: Materials Data on FeSe2NO8 by Materials Project

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Abstract

(Fe(SeO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Fe(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Fe(SeO4)2 sheet, Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with six equivalent SeO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent FeO6 pentagonal pyramids. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1212677

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; FeSe2NO8; Fe-N-O-Se

OSTI Identifier:: 1676569

DOI:: https://doi.org/10.17188/1676569

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                    The Materials Project. Materials Data on FeSe2NO8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676569.

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                    The Materials Project. Materials Data on FeSe2NO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676569

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                    The Materials Project. 2019.  
"Materials Data on FeSe2NO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676569.  https://www.osti.gov/servlets/purl/1676569. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676569,

  title        = {Materials Data on FeSe2NO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Fe(SeO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Fe(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Fe(SeO4)2 sheet, Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with six equivalent SeO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent FeO6 pentagonal pyramids. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom.},

  doi          = {10.17188/1676569},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676569

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