Materials Data on Bi3O2F5 by Materials Project

doi:10.17188/1291412

Title: Materials Data on Bi3O2F5 by Materials Project

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Abstract

Bi3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.36 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.36–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.41–2.66 Å. O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-759405

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; Bi3O2F5; Bi-F-O

OSTI Identifier:: 1291412

DOI:: https://doi.org/10.17188/1291412

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                    The Materials Project. Materials Data on Bi3O2F5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291412.

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                    The Materials Project. Materials Data on Bi3O2F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291412

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                    The Materials Project. 2020.  
"Materials Data on Bi3O2F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291412.  https://www.osti.gov/servlets/purl/1291412. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1291412,

  title        = {Materials Data on Bi3O2F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.36 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.36–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.41–2.66 Å. O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.},

  doi          = {10.17188/1291412},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291412

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