Materials Data on LiCuCO3 by Materials Project

doi:10.17188/1291325

Title: Materials Data on LiCuCO3 by Materials Project

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Abstract

LiCuCO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.14 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six equivalent LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.21 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distortedmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-758997

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; LiCuCO3; C-Cu-Li-O

OSTI Identifier:: 1291325

DOI:: https://doi.org/10.17188/1291325

Citation Formats


                    The Materials Project. Materials Data on LiCuCO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291325.

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                    The Materials Project. Materials Data on LiCuCO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291325

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                    The Materials Project. 2020.  
"Materials Data on LiCuCO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291325.  https://www.osti.gov/servlets/purl/1291325. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1291325,

  title        = {Materials Data on LiCuCO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCuCO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.14 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six equivalent LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.21 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one C4+ atom.},

  doi          = {10.17188/1291325},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291325

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Materials Data on LiCuCO3 by Materials Project

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LiCuCO3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Li–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.33 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distortedmore »« less
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LiCuCO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two LiCuCO3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.44–2.08 Å. Cu1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.55 Å. There are three inequivalentmore »« less

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