Materials Data on LiCuO2 by Materials Project

doi:10.17188/1282137

Title: Materials Data on LiCuO2 by Materials Project

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Abstract

LiCuO2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six equivalent CuO6 octahedra, corners with six equivalent LiO4 trigonal pyramids, and edges with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There is one shorter (1.89 Å) and three longer (2.00 Å) Li–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO4 trigonal pyramids, edges with six equivalent CuO6 octahedra, and edges with three equivalent LiO4 trigonal pyramids. There are three shorter (1.99 Å) and three longer (2.07 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cu3+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLiCu3 trigonal pyramids, edges with six equivalent OLi3Cu3 octahedra, and edges with three equivalent OLiCu3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Cu3+ atoms to form distorted OLiCu3 trigonal pyramids that share corners with six equivalent OLi3Cu3more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-754912

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; LiCuO2; Cu-Li-O

OSTI Identifier:: 1282137

DOI:: https://doi.org/10.17188/1282137

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                    The Materials Project. Materials Data on LiCuO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282137.

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                    The Materials Project. Materials Data on LiCuO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282137

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                    The Materials Project. 2020.  
"Materials Data on LiCuO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282137.  https://www.osti.gov/servlets/purl/1282137. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1282137,

  title        = {Materials Data on LiCuO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCuO2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six equivalent CuO6 octahedra, corners with six equivalent LiO4 trigonal pyramids, and edges with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There is one shorter (1.89 Å) and three longer (2.00 Å) Li–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO4 trigonal pyramids, edges with six equivalent CuO6 octahedra, and edges with three equivalent LiO4 trigonal pyramids. There are three shorter (1.99 Å) and three longer (2.07 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cu3+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLiCu3 trigonal pyramids, edges with six equivalent OLi3Cu3 octahedra, and edges with three equivalent OLiCu3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Cu3+ atoms to form distorted OLiCu3 trigonal pyramids that share corners with six equivalent OLi3Cu3 octahedra, corners with six equivalent OLiCu3 trigonal pyramids, and edges with three equivalent OLi3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–59°.},

  doi          = {10.17188/1282137},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1282137

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Materials Data on LiCuO2 by Materials Project

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LiCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.13 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tiltmore »« less
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LiCuO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.93–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. Inmore »« less
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