Materials Data on Mn7(PbO5)3 (SG:193) by Materials Project

doi:10.17188/1277138

Title: Materials Data on Mn7(PbO5)3 (SG:193) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: The Materials Project

Publication Date:: Fri Apr 22 00:00:00 EDT 2016

Other Number(s):: mp-585548

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; Mn7 O15 Pb3; Mn-O-Pb; ICSD-60023

OSTI Identifier:: 1277138

DOI:: https://doi.org/10.17188/1277138

Citation Formats


                    The Materials Project. Materials Data on Mn7(PbO5)3 (SG:193) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1277138.

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                    The Materials Project. Materials Data on Mn7(PbO5)3 (SG:193) by Materials Project.  United States.  doi:https://doi.org/10.17188/1277138

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                    The Materials Project. 2016.  
"Materials Data on Mn7(PbO5)3 (SG:193) by Materials Project".  United States.  doi:https://doi.org/10.17188/1277138.  https://www.osti.gov/servlets/purl/1277138. Pub date:Fri Apr 22 00:00:00 EDT 2016

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@article{osti_1277138,

  title        = {Materials Data on Mn7(PbO5)3 (SG:193) by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1277138},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Apr 22 00:00:00 EDT 2016},

  month        = {Fri Apr 22 00:00:00 EDT 2016}

}

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DOI: https://doi.org/10.17188/1277138

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Materials Data on Mn7(PbO5)3 by Materials Project

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Pb3Mn7O15 is Marcasite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ 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 51–53°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mn–Omore »« less
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Pb3Mn7O15 is Marcasite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–Omore »« less
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Pb3Mn7O15 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.43+ site, Mn+3.43+ 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 52–55°. There are a spread of Mn–O bond distances ranging frommore »« less
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