Materials Data on Fe4O3F5 by Materials Project

doi:10.17188/1744250

Title: Materials Data on Fe4O3F5 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2020-05-01

Other Number(s):: mp-753210

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; crystal structure; F-Fe-O; Fe4O3F5

OSTI Identifier:: 1744250

DOI:: https://doi.org/10.17188/1744250

Citation Formats


                    Materials Data on Fe4O3F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744250.

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                    Materials Data on Fe4O3F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744250

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                    2020.  
"Materials Data on Fe4O3F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744250.  https://www.osti.gov/servlets/purl/1744250. Pub date:Fri May 01 20:00:00 EDT 2020

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@article{osti_1744250,

  title        = {Materials Data on Fe4O3F5 by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1744250},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744250

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Materials Data on Fe4O3F5 by Materials Project

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Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. Both Fe–O bond lengths are 1.91 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.27 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4more »« less
Materials Data on Fe4O3F5 by Materials Project

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Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. Both Fe–O bond lengths are 1.94 Å. All Fe–F bond lengths are 2.04 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5more »« less
Materials Data on Fe4O3F5 by Materials Project

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Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is one shorter (1.89 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.31 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms tomore »« less
Materials Data on Fe4O3F5 by Materials Project

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Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.24 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4more »« less
Materials Data on Fe4O3F5 by Materials Project

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Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are two shorter (2.10 Å) and one longer (2.12 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded tomore »« less

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