Materials Data on Li2Mn4N3 by Materials Project

doi:10.17188/1734131

Title: Materials Data on Li2Mn4N3 by Materials Project

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Abstract

Li2Mn4N3 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three N atoms. There is one shorter (1.96 Å) and two longer (1.99 Å) Li–N bond length. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Mn–N bond distances ranging from 1.89–1.98 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Mn–N bond distances ranging from 1.86–1.92 Å. There are two inequivalent N sites. In the first N site, N is bonded to two equivalent Li and four Mn atoms to form a mixture of edge and corner-sharing NLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. In the second N site, N is bonded to two equivalent Li and four equivalent Mn atoms to form a mixture of edge and corner-sharing NLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 47–50°.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1222676

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; Li2Mn4N3; Li-Mn-N

OSTI Identifier:: 1734131

DOI:: https://doi.org/10.17188/1734131

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                    The Materials Project. Materials Data on Li2Mn4N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734131.

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                    The Materials Project. Materials Data on Li2Mn4N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734131

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                    The Materials Project. 2020.  
"Materials Data on Li2Mn4N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734131.  https://www.osti.gov/servlets/purl/1734131. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1734131,

  title        = {Materials Data on Li2Mn4N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Mn4N3 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three N atoms. There is one shorter (1.96 Å) and two longer (1.99 Å) Li–N bond length. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Mn–N bond distances ranging from 1.89–1.98 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to three equivalent N atoms. There are a spread of Mn–N bond distances ranging from 1.86–1.92 Å. There are two inequivalent N sites. In the first N site, N is bonded to two equivalent Li and four Mn atoms to form a mixture of edge and corner-sharing NLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. In the second N site, N is bonded to two equivalent Li and four equivalent Mn atoms to form a mixture of edge and corner-sharing NLi2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 47–50°.},

  doi          = {10.17188/1734131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1734131

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