Materials Data on LiMnOF2 by Materials Project

doi:10.17188/1738167

Title: Materials Data on LiMnOF2 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:: 2020-06-03

Other Number(s):: mp-753743

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; crystal structure; F-Li-Mn-O; LiMnOF2

OSTI Identifier:: 1738167

DOI:: https://doi.org/10.17188/1738167

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                    Materials Data on LiMnOF2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738167.

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                    Materials Data on LiMnOF2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738167

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                    2020.  
"Materials Data on LiMnOF2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738167.  https://www.osti.gov/servlets/purl/1738167. Pub date:Wed Jun 03 20:00:00 EDT 2020

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@article{osti_1738167,

  title        = {Materials Data on LiMnOF2 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          = {10.17188/1738167},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1738167

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Materials Data on LiMnOF2 by Materials Project

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LiMnOF2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. Both Mn–O bond lengths are 1.89 Å. There are two shorter (1.99more »« less
Materials Data on LiMnOF2 by Materials Project

Dataset

LiMnOF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with four MnO3F3 octahedra, corners with two equivalent LiO3F tetrahedra, and an edgeedge with one MnO2F2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 59–71°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. The Li–F bond length is 1.91 Å. In the second Li1+ site, Li1+ is bonded to two O2- and twomore »« less
Materials Data on LiMnOF2 by Materials Project

Dataset

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
Materials Data on LiMnOF2 by Materials Project

Dataset

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
Materials Data on LiMnOF2 by Materials Project

Dataset

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

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