Materials Data on LiMn8O16 by Materials Project

doi:10.17188/1207153

Title: Materials Data on LiMn8O16 by Materials Project

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Abstract

LiMn8O16 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.96 Å) and two longer (2.01 Å) Li–O bond length. There are four 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 1.95–2.02 Å. In the second 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 1.93–1.98 Å. In the third 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 1.94–1.98 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form MnO6 octahedramore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-36240

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:: 1207153

DOI:: https://doi.org/10.17188/1207153

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                    The Materials Project. Materials Data on LiMn8O16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207153.

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                    The Materials Project. Materials Data on LiMn8O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207153

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                    The Materials Project. 2020.  
"Materials Data on LiMn8O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207153.  https://www.osti.gov/servlets/purl/1207153. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1207153,

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

  author       = {The Materials Project},

  abstractNote = {LiMn8O16 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.96 Å) and two longer (2.01 Å) Li–O bond length. There are four 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 1.95–2.02 Å. In the second 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 1.93–1.98 Å. In the third 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 1.94–1.98 Å. In the fourth 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 is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.88+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms.},

  doi          = {10.17188/1207153},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207153

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