Materials Data on LiMnB2O5 by Materials Project

doi:10.17188/1683594

Title: Materials Data on LiMnB2O5 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2020-04-29

Other Number(s):: mp-768442

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; B-Li-Mn-O; crystal structure; LiMnB2O5

OSTI Identifier:: 1683594

DOI:: https://doi.org/10.17188/1683594

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                    Materials Data on LiMnB2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683594.

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                    Materials Data on LiMnB2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683594

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                    2020.  
"Materials Data on LiMnB2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683594.  https://www.osti.gov/servlets/purl/1683594. Pub date:Wed Apr 29 20:00:00 EDT 2020

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@article{osti_1683594,

  title        = {Materials Data on LiMnB2O5 by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1683594},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1683594

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Materials Data on LiMnB2O5 by Materials Project

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LiMnB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. Mn3+ is bonded to five O2- atoms to form distorted edge-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.30 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In themore »« less
Materials Data on LiMnB2O5 by Materials Project

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LiMnB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.14 Å) Li–O bond lengths. Mn3+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.96 Å.more »« less
Materials Data on LiMnB2O5 by Materials Project

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