Materials Data on Ba2InO3F by Materials Project

doi:10.17188/1195140

Title: Materials Data on Ba2InO3F by Materials Project

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Abstract

Ba2InO3F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Ba–O bond lengths are 2.72 Å. There are one shorter (2.73 Å) and four longer (3.07 Å) Ba–F bond lengths. In3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are one shorter (2.13 Å) and four longer (2.15 Å) In–O bond lengths. The In–F bond length is 2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 11°. F1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-19956

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; Ba2InO3F; Ba-F-In-O

OSTI Identifier:: 1195140

DOI:: https://doi.org/10.17188/1195140

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                    The Materials Project. Materials Data on Ba2InO3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195140.

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                    The Materials Project. Materials Data on Ba2InO3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1195140

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                    The Materials Project. 2020.  
"Materials Data on Ba2InO3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1195140.  https://www.osti.gov/servlets/purl/1195140. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1195140,

  title        = {Materials Data on Ba2InO3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2InO3F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Ba–O bond lengths are 2.72 Å. There are one shorter (2.73 Å) and four longer (3.07 Å) Ba–F bond lengths. In3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are one shorter (2.13 Å) and four longer (2.15 Å) In–O bond lengths. The In–F bond length is 2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 11°. F1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.},

  doi          = {10.17188/1195140},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1195140

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