Materials Data on Bi4O7 by Materials Project

doi:10.17188/1204726

Title: Materials Data on Bi4O7 by Materials Project

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Abstract

Bi4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.15 Å) and two longer (2.16 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two BiO6 octahedra, edges with two BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Bi–O bond distances ranging from 2.27–2.72 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.12–2.18 Å. In the fourth Bi+3.50+ site, Bi+3.50+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-30303

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; Bi4O7; Bi-O

OSTI Identifier:: 1204726

DOI:: https://doi.org/10.17188/1204726

Citation Formats


                    The Materials Project. Materials Data on Bi4O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204726.

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                    The Materials Project. Materials Data on Bi4O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204726

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                    The Materials Project. 2020.  
"Materials Data on Bi4O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204726.  https://www.osti.gov/servlets/purl/1204726. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1204726,

  title        = {Materials Data on Bi4O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.15 Å) and two longer (2.16 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two BiO6 octahedra, edges with two BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Bi–O bond distances ranging from 2.27–2.72 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.12–2.18 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.91 Å. In the fifth Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.90 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Bi+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms.},

  doi          = {10.17188/1204726},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204726

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