Materials Data on Ba5Bi3O11 by Materials Project

doi:10.17188/1288907

Title: Materials Data on Ba5Bi3O11 by Materials Project

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Abstract

Ba5Bi3O11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.47 Å) and two longer (2.76 Å) Ba–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–O bond distances ranging from 2.13–2.21 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. Theremore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-753124

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; Ba5Bi3O11; Ba-Bi-O

OSTI Identifier:: 1288907

DOI:: https://doi.org/10.17188/1288907

Citation Formats


                    The Materials Project. Materials Data on Ba5Bi3O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288907.

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                    The Materials Project. Materials Data on Ba5Bi3O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288907

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                    The Materials Project. 2020.  
"Materials Data on Ba5Bi3O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288907.  https://www.osti.gov/servlets/purl/1288907. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1288907,

  title        = {Materials Data on Ba5Bi3O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Bi3O11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.47 Å) and two longer (2.76 Å) Ba–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–O bond distances ranging from 2.13–2.21 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–O bond distances ranging from 2.25–2.31 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Bi4+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to five Ba2+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi4+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi4+ atom.},

  doi          = {10.17188/1288907},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288907

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