Materials Data on LiMn5O8 by Materials Project

doi:10.17188/1300143

Title: Materials Data on LiMn5O8 by Materials Project

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Abstract

LiMn5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.15 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.02 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to four Mn3+ atoms to form distortedmore » corner-sharing OMn4 trigonal pyramids.« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-770866

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; LiMn5O8; Li-Mn-O

OSTI Identifier:: 1300143

DOI:: https://doi.org/10.17188/1300143

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                    The Materials Project. Materials Data on LiMn5O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300143.

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                    The Materials Project. Materials Data on LiMn5O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300143

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                    The Materials Project. 2020.  
"Materials Data on LiMn5O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300143.  https://www.osti.gov/servlets/purl/1300143. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1300143,

  title        = {Materials Data on LiMn5O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMn5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.15 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.02 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to four Mn3+ atoms to form distorted corner-sharing OMn4 trigonal pyramids.},

  doi          = {10.17188/1300143},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1300143

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