Materials Data on LiCo4O5 by Materials Project

doi:10.17188/1682215

Title: Materials Data on LiCo4O5 by Materials Project

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Abstract

LiCo4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. 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, and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and four longer (2.19 Å) Li–O bond lengths. Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five equivalent CoO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles rangemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1222581

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; LiCo4O5; Co-Li-O

OSTI Identifier:: 1682215

DOI:: https://doi.org/10.17188/1682215

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                    The Materials Project. Materials Data on LiCo4O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1682215.

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                    The Materials Project. Materials Data on LiCo4O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682215

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                    The Materials Project. 2020.  
"Materials Data on LiCo4O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682215.  https://www.osti.gov/servlets/purl/1682215. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1682215,

  title        = {Materials Data on LiCo4O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCo4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. 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, and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and four longer (2.19 Å) Li–O bond lengths. Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five equivalent CoO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Co bond distances ranging from 2.05–2.18 Å.},

  doi          = {10.17188/1682215},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1682215

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