Materials Data on Li2Cr3FeO8 by Materials Project

doi:10.17188/1676329

Title: Materials Data on Li2Cr3FeO8 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:: 2020-05-02

Other Number(s):: mp-756179

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; Cr-Fe-Li-O; crystal structure; Li2Cr3FeO8

OSTI Identifier:: 1676329

DOI:: https://doi.org/10.17188/1676329

Citation Formats


                    Materials Data on Li2Cr3FeO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676329.

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                    Materials Data on Li2Cr3FeO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676329

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                    2020.  
"Materials Data on Li2Cr3FeO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676329.  https://www.osti.gov/servlets/purl/1676329. Pub date:Sat May 02 20:00:00 EDT 2020

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@article{osti_1676329,

  title        = {Materials Data on Li2Cr3FeO8 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          = {10.17188/1676329},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676329

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Materials Data on Li2Cr3FeO8 by Materials Project

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Li2Cr3FeO8 is Spinel-derived structured and crystallizes in the triclinic P1 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 three FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CrO6 octahedra.more »« less
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Li2Cr3FeO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–1.95more »« less
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Li2Cr3FeO8 crystallizes in the triclinic P1 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 two FeO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra thatmore »« less
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Li2Cr3FeO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.99 Å) and one longer (2.07 Å) Li–O bond lengths. Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shortermore »« less
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