Materials Data on Na3Mn2P2(CO7)2 (SG:4) by Materials Project

doi:10.17188/1303227

Title: Materials Data on Na3Mn2P2(CO7)2 (SG:4) 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:: 2016-04-22

Other Number(s):: mp-775529

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; C2 Mn2 Na3 O14 P2; C-Mn-Na-O-P;

OSTI Identifier:: 1303227

DOI:: https://doi.org/10.17188/1303227

Citation Formats


                    The Materials Project. Materials Data on Na3Mn2P2(CO7)2 (SG:4) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1303227.

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                    The Materials Project. Materials Data on Na3Mn2P2(CO7)2 (SG:4) by Materials Project.  United States.  doi:https://doi.org/10.17188/1303227

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                    The Materials Project. 2016.  
"Materials Data on Na3Mn2P2(CO7)2 (SG:4) by Materials Project".  United States.  doi:https://doi.org/10.17188/1303227.  https://www.osti.gov/servlets/purl/1303227. Pub date:Fri Apr 22 00:00:00 EDT 2016

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@article{osti_1303227,

  title        = {Materials Data on Na3Mn2P2(CO7)2 (SG:4) 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          = {10.17188/1303227},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1303227

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Materials Data on Na3Mn2P2(CO7)2 (SG:4) by Materials Project

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Na3Mn2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging frommore »« less
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