Materials Data on CaNdMn2O6 (SG:6) by Materials Project

doi:10.17188/1287976

Title: Materials Data on CaNdMn2O6 (SG:6) 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-743266

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; Ca1 Mn2 Nd1 O6; Ca-Mn-Nd-O;

OSTI Identifier:: 1287976

DOI:: https://doi.org/10.17188/1287976

Citation Formats


                    The Materials Project. Materials Data on CaNdMn2O6 (SG:6) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1287976.

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                    The Materials Project. Materials Data on CaNdMn2O6 (SG:6) by Materials Project.  United States.  doi:https://doi.org/10.17188/1287976

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                    The Materials Project. 2016.  
"Materials Data on CaNdMn2O6 (SG:6) by Materials Project".  United States.  doi:https://doi.org/10.17188/1287976.  https://www.osti.gov/servlets/purl/1287976. Pub date:Fri Apr 22 00:00:00 EDT 2016

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@article{osti_1287976,

  title        = {Materials Data on CaNdMn2O6 (SG:6) 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          = {10.17188/1287976},

  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/10.17188/1287976

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Materials Data on CaNdMn2O6 by Materials Project

Dataset The Materials Project

CaNdMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread ofmore »« less
Materials Data on CaNdMn2O6 by Materials Project

Dataset The Materials Project

CaNdMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.65 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are four inequivalent O2-more »« less
Materials Data on CaNdMn2O6 by Materials Project

Dataset The Materials Project

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
Materials Data on CaNdMn2O6 by Materials Project

Dataset The Materials Project

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
Materials Data on CaNdMn2O6 by Materials Project

Dataset The Materials Project

CaNdMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.71 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. There are four inequivalent O2-more »« less

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