Materials Data on Li2CoO2F by Materials Project

doi:10.17188/1294318

Title: Materials Data on Li2CoO2F by Materials Project

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Abstract

Li2CoO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Li–O bond lengths are 2.10 Å. All Li–F bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Li–O bond lengths are 2.10 Å. In the third Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.01 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO3F3 octahedra, edgesmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-764063

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; Li2CoO2F; Co-F-Li-O

OSTI Identifier:: 1294318

DOI:: https://doi.org/10.17188/1294318

Citation Formats


                    The Materials Project. Materials Data on Li2CoO2F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1294318.

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                    The Materials Project. Materials Data on Li2CoO2F by Materials Project.  United States.  doi:https://doi.org/10.17188/1294318

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                    The Materials Project. 2020.  
"Materials Data on Li2CoO2F by Materials Project".  United States.  doi:https://doi.org/10.17188/1294318.  https://www.osti.gov/servlets/purl/1294318. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1294318,

  title        = {Materials Data on Li2CoO2F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2CoO2F is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Li–O bond lengths are 2.10 Å. All Li–F bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Li–O bond lengths are 2.10 Å. In the third Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.01 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Co–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form OLi3Co3 octahedra that share corners with three equivalent OLi3Co3 octahedra, corners with three equivalent FLi6 octahedra, edges with three equivalent FLi6 octahedra, and edges with nine OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with three equivalent OLi3Co3 octahedra, corners with three equivalent FLi6 octahedra, edges with three equivalent OLi3Co3 octahedra, and edges with nine equivalent FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.},

  doi          = {10.17188/1294318},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1294318

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