Materials Data on NaMn2O4 by Materials Project

doi:10.17188/1711255

Title: Materials Data on NaMn2O4 by Materials Project

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Abstract

NaMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.67 Å. Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mn+3.50+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent ONa2Mn2 tetrahedra and edges with four equivalent ONa2Mn4 octahedra. In the third O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Mn+3.50+ atoms to form distorted ONa2Mn4 octahedra that share corners with two equivalent ONa2Mn4 octahedra, edges with two equivalent ONa2Mn4 octahedra, and edges with four equivalent ONa2Mn2 tetrahedra. The corner-sharing octahedral tilt angles are 46°.

Authors:: The Materials Project

Publication Date:: Wed Jul 18 00:00:00 EDT 2018

Other Number(s):: mp-1101481

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; NaMn2O4; Mn-Na-O

OSTI Identifier:: 1711255

DOI:: https://doi.org/10.17188/1711255

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                    The Materials Project. Materials Data on NaMn2O4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1711255.

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                    The Materials Project. Materials Data on NaMn2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711255

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                    The Materials Project. 2018.  
"Materials Data on NaMn2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711255.  https://www.osti.gov/servlets/purl/1711255. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1711255,

  title        = {Materials Data on NaMn2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.67 Å. Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mn+3.50+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent ONa2Mn2 tetrahedra and edges with four equivalent ONa2Mn4 octahedra. In the third O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Mn+3.50+ atoms to form distorted ONa2Mn4 octahedra that share corners with two equivalent ONa2Mn4 octahedra, edges with two equivalent ONa2Mn4 octahedra, and edges with four equivalent ONa2Mn2 tetrahedra. The corner-sharing octahedral tilt angles are 46°.},

  doi          = {10.17188/1711255},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 18 00:00:00 EDT 2018},

  month        = {Wed Jul 18 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1711255

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