Materials Data on Li7Mn4(P2O7)4 (SG:1) by Materials Project

doi:10.17188/1308630

Title: Materials Data on Li7Mn4(P2O7)4 (SG:1) 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:: Wed Jul 09 04:00:00 UTC 2014

Other Number(s):: mp-850269

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; Li-Mn-O-P; Li7 Mn4 O28 P8; crystal structure

OSTI Identifier:: 1308630

DOI:: https://doi.org/10.17188/1308630

Citation Formats


                    Materials Data on Li7Mn4(P2O7)4 (SG:1) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1308630.

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                    Materials Data on Li7Mn4(P2O7)4 (SG:1) by Materials Project.  United States.  doi:https://doi.org/10.17188/1308630

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                    2014.  
"Materials Data on Li7Mn4(P2O7)4 (SG:1) by Materials Project".  United States.  doi:https://doi.org/10.17188/1308630.  https://www.osti.gov/servlets/purl/1308630. Pub date:Wed Jul 09 04:00:00 UTC 2014

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@article{osti_1308630,

  title        = {Materials Data on Li7Mn4(P2O7)4 (SG:1) 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          = {10.17188/1308630},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 09 04:00:00 UTC 2014},

  month        = {Wed Jul 09 04:00:00 UTC 2014}

}

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DOI: https://doi.org/10.17188/1308630

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Materials Data on Li7Mn4(P2O7)4 (SG:1) by Materials Project

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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 Li7Mn4(P2O7)4 by Materials Project

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Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, amore »« less
Materials Data on Li7Mn4(P2O7)4 by Materials Project

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Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the third Li1+more »« less
Materials Data on Li7Mn4(P2O7)4 by Materials Project

Dataset

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the third Li1+more »« less
Materials Data on Li7Mn4(P2O7)4 by Materials Project

Dataset

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

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