Materials Data on Li6Mn2C4SO16 by Materials Project

doi:10.17188/1300491

Title: Materials Data on Li6Mn2C4SO16 by Materials Project

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Abstract

Li6Mn2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–77°. There are a spread of Li–O bond distances ranging from 2.14–2.39 Å. Mn7+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent LiO6 octahedra. All Mn–O bond lengths are 2.20 Å. C+3.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S2- is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one S2- atom to form distorted edge-sharing OLi3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn7+, and one C+3.50+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-771387

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; Li6Mn2C4SO16; C-Li-Mn-O-S

OSTI Identifier:: 1300491

DOI:: https://doi.org/10.17188/1300491

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                    The Materials Project. Materials Data on Li6Mn2C4SO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300491.

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                    The Materials Project. Materials Data on Li6Mn2C4SO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300491

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                    The Materials Project. 2020.  
"Materials Data on Li6Mn2C4SO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300491.  https://www.osti.gov/servlets/purl/1300491. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1300491,

  title        = {Materials Data on Li6Mn2C4SO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li6Mn2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–77°. There are a spread of Li–O bond distances ranging from 2.14–2.39 Å. Mn7+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent LiO6 octahedra. All Mn–O bond lengths are 2.20 Å. C+3.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S2- is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one S2- atom to form distorted edge-sharing OLi3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn7+, and one C+3.50+ atom.},

  doi          = {10.17188/1300491},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1300491

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