Materials Data on Li8MnFe7(PO4)8 (SG:6) by Materials Project

doi:10.17188/1312492

Title: Materials Data on Li8MnFe7(PO4)8 (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-868580

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; Fe7 Li8 Mn1 O32 P8; Fe-Li-Mn-O-P;

OSTI Identifier:: 1312492

DOI:: https://doi.org/10.17188/1312492

Citation Formats


                    The Materials Project. Materials Data on Li8MnFe7(PO4)8 (SG:6) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1312492.

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                    The Materials Project. Materials Data on Li8MnFe7(PO4)8 (SG:6) by Materials Project.  United States.  doi:https://doi.org/10.17188/1312492

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                    The Materials Project. 2016.  
"Materials Data on Li8MnFe7(PO4)8 (SG:6) by Materials Project".  United States.  doi:https://doi.org/10.17188/1312492.  https://www.osti.gov/servlets/purl/1312492. Pub date:Fri Apr 22 00:00:00 EDT 2016

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@article{osti_1312492,

  title        = {Materials Data on Li8MnFe7(PO4)8 (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          = {10.17188/1312492},

  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/10.17188/1312492

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Li8MnFe7(PO4)8 is Ilmenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to formmore »« less
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