Materials Data on Ba4LiBi3O11 by Materials Project

doi:10.17188/1303127

Title: Materials Data on Ba4LiBi3O11 by Materials Project

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Abstract

Ba4Bi3LiO11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.90–2.25 Å. Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. There are three inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–O bond distances ranging from 2.06–2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.15–2.22 Å. In the third Bi+4.33+ site, Bi+4.33+ ismore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-775429

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; Ba4LiBi3O11; Ba-Bi-Li-O

OSTI Identifier:: 1303127

DOI:: https://doi.org/10.17188/1303127

Citation Formats


                    The Materials Project. Materials Data on Ba4LiBi3O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303127.

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                    The Materials Project. Materials Data on Ba4LiBi3O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1303127

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                    The Materials Project. 2020.  
"Materials Data on Ba4LiBi3O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1303127.  https://www.osti.gov/servlets/purl/1303127. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1303127,

  title        = {Materials Data on Ba4LiBi3O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Bi3LiO11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 1.90–2.25 Å. Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. There are three inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–O bond distances ranging from 2.06–2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.15–2.22 Å. In the third Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.11–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, four equivalent Ba2+, and one Bi+4.33+ atom to form a mixture of distorted edge and corner-sharing OBa4LiBi octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four equivalent Ba2+, and one Bi+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Bi+4.33+ atom. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Bi+4.33+ atoms to form distorted corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 55–60°.},

  doi          = {10.17188/1303127},

  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/10.17188/1303127

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