Materials Data on MnNi(PO4)2 (SG:146) by Materials Project

doi:10.17188/1301189

Title: Materials Data on MnNi(PO4)2 (SG:146) 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

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

Other Number(s):: mp-772336

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Mn-Ni-O-P; Mn1 Ni1 O8 P2; crystal structure; electronic bandstructure

OSTI Identifier:: 1301189

DOI:: https://doi.org/10.17188/1301189

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                    Materials Data on MnNi(PO4)2 (SG:146) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1301189.

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                    Materials Data on MnNi(PO4)2 (SG:146) by Materials Project.  United States.  doi:https://doi.org/10.17188/1301189

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                    2016.  
"Materials Data on MnNi(PO4)2 (SG:146) by Materials Project".  United States.  doi:https://doi.org/10.17188/1301189.  https://www.osti.gov/servlets/purl/1301189. Pub date:Fri Apr 22 00:00:00 EDT 2016

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@article{osti_1301189,

  title        = {Materials Data on MnNi(PO4)2 (SG:146) by 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          = {10.17188/1301189},

  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/10.17188/1301189

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Materials Data on MnNi(PO4)2 by Materials Project

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MnNi(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°.more »« less
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MnNi(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.23 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.00 Å) Mn–O bond length. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distortedmore »« less
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