Materials Data on Li2CoO3 by Materials Project

doi:10.17188/1757643

Title: Materials Data on Li2CoO3 by Materials Project

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Abstract

Li2CoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (1.98 Å) and four longer (2.16 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are two shorter (2.00 Å) and four longermore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1173880

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; Li2CoO3; Co-Li-O

OSTI Identifier:: 1757643

DOI:: https://doi.org/10.17188/1757643

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                    The Materials Project. Materials Data on Li2CoO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757643.

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                    The Materials Project. Materials Data on Li2CoO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757643

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                    The Materials Project. 2020.  
"Materials Data on Li2CoO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757643.  https://www.osti.gov/servlets/purl/1757643. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757643,

  title        = {Materials Data on Li2CoO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2CoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (1.98 Å) and four longer (2.16 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are two shorter (2.00 Å) and four longer (2.15 Å) Li–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.80–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},

  doi          = {10.17188/1757643},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1757643

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Li2CoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (1.98 Å) and four longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to formmore »« less

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