Materials Data on MnZnO2 (SG:2) by Materials Project

doi:10.17188/1320232

Title: Materials Data on MnZnO2 (SG:2) 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:: 2014-09-30

Other Number(s):: mvc-2612

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-O-Zn; Mn1 O2 Zn1; crystal structure

OSTI Identifier:: 1320232

DOI:: https://doi.org/10.17188/1320232

Citation Formats


                    Materials Data on MnZnO2 (SG:2) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1320232.

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                    Materials Data on MnZnO2 (SG:2) by Materials Project.  United States.  doi:https://doi.org/10.17188/1320232

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                    2014.  
"Materials Data on MnZnO2 (SG:2) by Materials Project".  United States.  doi:https://doi.org/10.17188/1320232.  https://www.osti.gov/servlets/purl/1320232. Pub date:Tue Sep 30 00:00:00 EDT 2014

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@article{osti_1320232,

  title        = {Materials Data on MnZnO2 (SG:2) 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          = {10.17188/1320232},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1320232

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Materials Data on MnZnO2 by Materials Project

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MnZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four MnO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with twomore »« less
Materials Data on MnZnO2 by Materials Project

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MnZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ZnO5 square pyramids, edges with four equivalent MnO6 octahedra, and a faceface with one ZnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. There are twomore »« less
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MnZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share cornersmore »« less
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