Materials Data on Li3BiO3 by Materials Project

doi:10.17188/1305649

Title: Materials Data on Li3BiO3 by Materials Project

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Abstract

Li3BiO3 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (2.03 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent Bi3+ sites.more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-778604

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; Li3BiO3; Bi-Li-O

OSTI Identifier:: 1305649

DOI:: https://doi.org/10.17188/1305649

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                    The Materials Project. Materials Data on Li3BiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305649.

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                    The Materials Project. Materials Data on Li3BiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305649

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                    The Materials Project. 2020.  
"Materials Data on Li3BiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305649.  https://www.osti.gov/servlets/purl/1305649. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1305649,

  title        = {Materials Data on Li3BiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3BiO3 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (2.03 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.08–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ atom.},

  doi          = {10.17188/1305649},

  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/10.17188/1305649

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