Materials Data on Bi4O5F2 by Materials Project

doi:10.17188/1291510

Title: Materials Data on Bi4O5F2 by Materials Project

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Abstract

Bi4O5F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. Both Bi–O bond lengths are 2.18 Å. There are one shorter (2.26 Å) and one longer (2.49 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. All Bi–O bond lengths are 2.18 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.99 Å. There are one shorter (2.46 Å) and one longer (2.83 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-759848

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; Bi4O5F2; Bi-F-O

OSTI Identifier:: 1291510

DOI:: https://doi.org/10.17188/1291510

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                    The Materials Project. Materials Data on Bi4O5F2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291510.

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                    The Materials Project. Materials Data on Bi4O5F2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291510

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                    The Materials Project. 2020.  
"Materials Data on Bi4O5F2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291510.  https://www.osti.gov/servlets/purl/1291510. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1291510,

  title        = {Materials Data on Bi4O5F2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi4O5F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. Both Bi–O bond lengths are 2.18 Å. There are one shorter (2.26 Å) and one longer (2.49 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. All Bi–O bond lengths are 2.18 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.99 Å. There are one shorter (2.46 Å) and one longer (2.83 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi3+ atoms.},

  doi          = {10.17188/1291510},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1291510

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