Materials Data on MgMn3(CuO4)2 by Materials Project

doi:10.17188/1281170

Title: Materials Data on MgMn3(CuO4)2 by Materials Project

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Abstract

MgMn3(CuO4)2 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mg–O bond lengths are 2.10 Å. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. Cu+1.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.00 Å) and one longer (2.05 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Cu+1.50+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Mn+3.67+, and one Cu+1.50+ atom.

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-652548

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; MgMn3(CuO4)2; Cu-Mg-Mn-O

OSTI Identifier:: 1281170

DOI:: https://doi.org/10.17188/1281170

Citation Formats


                    The Materials Project. Materials Data on MgMn3(CuO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281170.

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                    The Materials Project. Materials Data on MgMn3(CuO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281170

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                    The Materials Project. 2020.  
"Materials Data on MgMn3(CuO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281170.  https://www.osti.gov/servlets/purl/1281170. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1281170,

  title        = {Materials Data on MgMn3(CuO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgMn3(CuO4)2 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mg–O bond lengths are 2.10 Å. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. Cu+1.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.00 Å) and one longer (2.05 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Cu+1.50+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Mn+3.67+, and one Cu+1.50+ atom.},

  doi          = {10.17188/1281170},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1281170

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