Materials Data on Sr2FeO3F by Materials Project

doi:10.17188/1729061

Title: Materials Data on Sr2FeO3F by Materials Project

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Abstract

Sr2FeO3F crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are one shorter (2.56 Å) and four longer (2.59 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.71 Å) and four longer (2.82 Å) Sr–O bond lengths. The Sr–F bond length is 2.42 Å. Fe3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.96 Å) and four longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe3+ atom. F1- is bonded in a 1-coordinate geometry to five Sr2+ and onemore » Fe3+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1218828

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; Sr2FeO3F; F-Fe-O-Sr

OSTI Identifier:: 1729061

DOI:: https://doi.org/10.17188/1729061

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                    The Materials Project. Materials Data on Sr2FeO3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729061.

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                    The Materials Project. Materials Data on Sr2FeO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1729061

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                    The Materials Project. 2020.  
"Materials Data on Sr2FeO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1729061.  https://www.osti.gov/servlets/purl/1729061. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1729061,

  title        = {Materials Data on Sr2FeO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2FeO3F crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are one shorter (2.56 Å) and four longer (2.59 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.71 Å) and four longer (2.82 Å) Sr–O bond lengths. The Sr–F bond length is 2.42 Å. Fe3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.96 Å) and four longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Fe3+ atom. F1- is bonded in a 1-coordinate geometry to five Sr2+ and one Fe3+ atom.},

  doi          = {10.17188/1729061},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729061

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