Materials Data on Bi4O3F7 by Materials Project

doi:10.17188/1289158

Title: Materials Data on Bi4O3F7 by Materials Project

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Abstract

Bi4O3F7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are one shorter (2.28 Å) and two longer (2.46 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.38–2.73 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are one shorter (2.31 Å) and two longer (2.47 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.43–2.46 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.24–2.59 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.27 Å) and two longer (2.44 Å) Bi–O bond lengths. There are two shorter (2.36 Å) and two longer (2.53 Å) Bi–Fmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-753832

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; Bi4O3F7; Bi-F-O

OSTI Identifier:: 1289158

DOI:: https://doi.org/10.17188/1289158

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                    The Materials Project. Materials Data on Bi4O3F7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289158.

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                    The Materials Project. Materials Data on Bi4O3F7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289158

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                    The Materials Project. 2020.  
"Materials Data on Bi4O3F7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289158.  https://www.osti.gov/servlets/purl/1289158. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1289158,

  title        = {Materials Data on Bi4O3F7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi4O3F7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are one shorter (2.28 Å) and two longer (2.46 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.38–2.73 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are one shorter (2.31 Å) and two longer (2.47 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.43–2.46 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.24–2.59 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.27 Å) and two longer (2.44 Å) Bi–O bond lengths. There are two shorter (2.36 Å) and two longer (2.53 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.25+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and corners with two equivalent FBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Bi+3.25+ atoms to form distorted FBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and corners with two equivalent FBi4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Bi+3.25+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi+3.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Bi+3.25+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Bi+3.25+ atoms.},

  doi          = {10.17188/1289158},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289158

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