Materials Data on LiBiO3 by Materials Project

doi:10.17188/1203146

Title: Materials Data on LiBiO3 by Materials Project

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Abstract

LiBiO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-29077

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; LiBiO3; Bi-Li-O

OSTI Identifier:: 1203146

DOI:: https://doi.org/10.17188/1203146

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                    The Materials Project. Materials Data on LiBiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203146.

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                    The Materials Project. Materials Data on LiBiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203146

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                    The Materials Project. 2020.  
"Materials Data on LiBiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203146.  https://www.osti.gov/servlets/purl/1203146. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1203146,

  title        = {Materials Data on LiBiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBiO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids.},

  doi          = {10.17188/1203146},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1203146

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