Materials Data on Bi5P3O12F by Materials Project

doi:10.17188/1715161

Title: Materials Data on Bi5P3O12F by Materials Project

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Abstract

Bi5P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.85 Å. In the second Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Bi–O bond lengths are 2.94 Å. In the third Bi2+ site, Bi2+ is bonded to six O2- and one F1- atom to form distorted BiO6F pentagonal bipyramids that share corners with six equivalent BiO6F pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.70 Å. The Bi–F bond length is 2.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6F pentagonal bipyramids and an edgeedge with one BiO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one P5+ atom. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214374

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; Bi5P3O12F; Bi-F-O-P

OSTI Identifier:: 1715161

DOI:: https://doi.org/10.17188/1715161

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                    The Materials Project. Materials Data on Bi5P3O12F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1715161.

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                    The Materials Project. Materials Data on Bi5P3O12F by Materials Project.  United States.  doi:https://doi.org/10.17188/1715161

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                    The Materials Project. 2020.  
"Materials Data on Bi5P3O12F by Materials Project".  United States.  doi:https://doi.org/10.17188/1715161.  https://www.osti.gov/servlets/purl/1715161. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1715161,

  title        = {Materials Data on Bi5P3O12F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi5P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.85 Å. In the second Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Bi–O bond lengths are 2.94 Å. In the third Bi2+ site, Bi2+ is bonded to six O2- and one F1- atom to form distorted BiO6F pentagonal bipyramids that share corners with six equivalent BiO6F pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.70 Å. The Bi–F bond length is 2.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6F pentagonal bipyramids and an edgeedge with one BiO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Bi2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Bi2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Bi2+ atoms.},

  doi          = {10.17188/1715161},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1715161

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