Materials Data on Fe2NO8 by Materials Project

doi:10.17188/1679413

Title: Materials Data on Fe2NO8 by Materials Project

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Abstract

Fe2O5NO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two nitric acid molecules and one Fe2O5 sheet oriented in the (0, 1, 0) direction. In the Fe2O5 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.72–2.03 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms. Inmore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1191064

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Fe-N-O; Fe2NO8; crystal structure

OSTI Identifier:: 1679413

DOI:: https://doi.org/10.17188/1679413

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                    Materials Data on Fe2NO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679413.

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                    Materials Data on Fe2NO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679413

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                    2020.  
"Materials Data on Fe2NO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679413.  https://www.osti.gov/servlets/purl/1679413. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1679413,

  title        = {Materials Data on Fe2NO8 by Materials Project},

  
  abstractNote = {Fe2O5NO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two nitric acid molecules and one Fe2O5 sheet oriented in the (0, 1, 0) direction. In the Fe2O5 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.72–2.03 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.},

  doi          = {10.17188/1679413},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1679413

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