Materials Data on LiMn8O16 by Materials Project

doi:10.17188/1749019

Title: Materials Data on LiMn8O16 by Materials Project

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Abstract

LiMn8O16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. There are two inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1222484

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; LiMn8O16; Li-Mn-O

OSTI Identifier:: 1749019

DOI:: https://doi.org/10.17188/1749019

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                    The Materials Project. Materials Data on LiMn8O16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749019.

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                    The Materials Project. Materials Data on LiMn8O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749019

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                    The Materials Project. 2020.  
"Materials Data on LiMn8O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749019.  https://www.osti.gov/servlets/purl/1749019. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1749019,

  title        = {Materials Data on LiMn8O16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMn8O16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. There are two inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.88+ atoms.},

  doi          = {10.17188/1749019},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1749019

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