Materials Data on Li2Mn2Cr3O12 by Materials Project

doi:10.17188/1303041

Title: Materials Data on Li2Mn2Cr3O12 by Materials Project

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Abstract

Li2Cr3Mn2O12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four CrO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–40°. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–47°. There is one shorter (1.64 Å) and three longer (1.68 Å) Cr–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Mn–O bond distances rangingmore »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-775291

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; Li2Mn2Cr3O12; Cr-Li-Mn-O

OSTI Identifier:: 1303041

DOI:: https://doi.org/10.17188/1303041

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                    The Materials Project. Materials Data on Li2Mn2Cr3O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303041.

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                    The Materials Project. Materials Data on Li2Mn2Cr3O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1303041

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                    The Materials Project. 2020.  
"Materials Data on Li2Mn2Cr3O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1303041.  https://www.osti.gov/servlets/purl/1303041. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1303041,

  title        = {Materials Data on Li2Mn2Cr3O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Cr3Mn2O12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four CrO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–40°. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–47°. There is one shorter (1.64 Å) and three longer (1.68 Å) Cr–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Mn2+ atom.},

  doi          = {10.17188/1303041},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1303041

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