Materials Data on Li2Cr3CoO8 (SG:166) by Materials Project

doi:10.17188/1301002

Title: Materials Data on Li2Cr3CoO8 (SG:166) 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:: 2016-04-21

Other Number(s):: mp-772007

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; Co-Cr-Li-O; Co1 Cr3 Li2 O8; crystal structure; electronic bandstructure

OSTI Identifier:: 1301002

DOI:: https://doi.org/10.17188/1301002

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                    Materials Data on Li2Cr3CoO8 (SG:166) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1301002.

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                    Materials Data on Li2Cr3CoO8 (SG:166) by Materials Project.  United States.  doi:https://doi.org/10.17188/1301002

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                    2016.  
"Materials Data on Li2Cr3CoO8 (SG:166) by Materials Project".  United States.  doi:https://doi.org/10.17188/1301002.  https://www.osti.gov/servlets/purl/1301002. Pub date:Thu Apr 21 20:00:00 EDT 2016

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@article{osti_1301002,

  title        = {Materials Data on Li2Cr3CoO8 (SG:166) 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          = {10.17188/1301002},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1301002

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Li2Cr3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m 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 LiO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, cornersmore »« less
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