Materials Data on LiMn2OF3 by Materials Project

doi:10.17188/1688150

Title: Materials Data on LiMn2OF3 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:: 2020-06-04

Other Number(s):: mp-753996

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; LiMn2OF3

OSTI Identifier:: 1688150

DOI:: https://doi.org/10.17188/1688150

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                    Materials Data on LiMn2OF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688150.

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                    Materials Data on LiMn2OF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688150

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                    2020.  
"Materials Data on LiMn2OF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688150.  https://www.osti.gov/servlets/purl/1688150. Pub date:Thu Jun 04 20:00:00 EDT 2020

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@article{osti_1688150,

  title        = {Materials Data on LiMn2OF3 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          = {10.17188/1688150},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1688150

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Materials Data on LiMn2OF3 by Materials Project

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LiMn2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 trigonal pyramids that share corners with six MnO2F4 octahedra and edges with three MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 61–68°. The Li–O bond length is 1.87 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedramore »« less
Materials Data on LiMn2OF3 by Materials Project

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LiMn2OF3 is Spinel-derived structured and crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent MnOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four equivalent MnO2F4 octahedra. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 2.11–2.20 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners withmore »« less
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LiMn2OF3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with ten MnOF5 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. The Li–O bond length is 1.99 Å. All Li–F bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten MnOF5 octahedra and a cornercorner withmore »« less
Materials Data on LiMn2OF3 by Materials Project

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LiMn2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with twelve MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. The Li–O bond length is 2.01 Å. There are two shorter (2.05 Å) and one longer (2.08 Å) Li–F bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six equivalent LiOF3 tetrahedramore »« less
Materials Data on LiMn2OF3 by Materials Project

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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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