Materials Data on BaFeO3 by Materials Project

doi:10.17188/1286079

Title: Materials Data on BaFeO3 by Materials Project

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Abstract

BaFeO3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BaFeO3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are six shorter (3.26 Å) and six longer (3.48 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in an octahedral geometry to six O atoms. There are three shorter (2.44 Å) and three longer (2.58 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.54 Å) and three longer (2.72 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.78 Å) and six longer (3.15 Å) Ba–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.71 Å. In the second Fe site, Fe is bonded in a trigonal planar geometry to three equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-705845

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; BaFeO3; Ba-Fe-O

OSTI Identifier:: 1286079

DOI:: https://doi.org/10.17188/1286079

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                    The Materials Project. Materials Data on BaFeO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286079.

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                    The Materials Project. Materials Data on BaFeO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286079

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                    The Materials Project. 2020.  
"Materials Data on BaFeO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286079.  https://www.osti.gov/servlets/purl/1286079. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1286079,

  title        = {Materials Data on BaFeO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaFeO3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BaFeO3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are six shorter (3.26 Å) and six longer (3.48 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in an octahedral geometry to six O atoms. There are three shorter (2.44 Å) and three longer (2.58 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.54 Å) and three longer (2.72 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.78 Å) and six longer (3.15 Å) Ba–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.71 Å. In the second Fe site, Fe is bonded in a trigonal planar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.64 Å. In the third Fe site, Fe is bonded in a trigonal planar geometry to three equivalent O atoms. All Fe–O bond lengths are 1.84 Å. In the fourth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (1.85 Å) and three longer (2.28 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ba and two Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to four Ba and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ba and one Fe atom.},

  doi          = {10.17188/1286079},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1286079

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