Materials Data on LiFePO4 by Materials Project

doi:10.17188/1740528

Title: Materials Data on LiFePO4 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:: 2020-06-04

Other Number(s):: mp-756958

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; crystal structure; Fe-Li-O-P; LiFePO4

OSTI Identifier:: 1740528

DOI:: https://doi.org/10.17188/1740528

Citation Formats


                    Materials Data on LiFePO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740528.

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                    Materials Data on LiFePO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740528

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                    2020.  
"Materials Data on LiFePO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740528.  https://www.osti.gov/servlets/purl/1740528. Pub date:Thu Jun 04 20:00:00 EDT 2020

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@article{osti_1740528,

  title        = {Materials Data on LiFePO4 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          = {10.17188/1740528},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1740528

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Materials Data on LiFePO4 by Materials Project

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LiFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. There are three shorter (2.05 Å) and one longer (2.19 Å) Li–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bondmore »« less
Materials Data on LiFePO4 by Materials Project

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LiFePO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six FeO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–76°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six FeO6 octahedra, corners withmore »« less
Materials Data on LiFePO4 by Materials Project

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LiFePO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, cornersmore »« less
Materials Data on LiFePO4 by Materials Project

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LiFePO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.68 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with fivemore »« less
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LiFePO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å.more »« less

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