Materials Data on Li(CuO)3 by Materials Project

doi:10.17188/1289163

Title: Materials Data on Li(CuO)3 by Materials Project

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Abstract

LiCu3O3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are four shorter (2.04 Å) and one longer (2.13 Å) Li–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cu+1.67+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with two equivalent OLiCu4 square pyramids, corners with five equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLi2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+ and four equivalent Cu+1.67+ atoms to form distorted OLiCu4 square pyramids that share corners withmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-753848

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; Li(CuO)3; Cu-Li-O

OSTI Identifier:: 1289163

DOI:: https://doi.org/10.17188/1289163

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                    The Materials Project. Materials Data on Li(CuO)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289163.

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                    The Materials Project. Materials Data on Li(CuO)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289163

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                    The Materials Project. 2020.  
"Materials Data on Li(CuO)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289163.  https://www.osti.gov/servlets/purl/1289163. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1289163,

  title        = {Materials Data on Li(CuO)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCu3O3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are four shorter (2.04 Å) and one longer (2.13 Å) Li–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cu+1.67+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with two equivalent OLiCu4 square pyramids, corners with five equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLi2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+ and four equivalent Cu+1.67+ atoms to form distorted OLiCu4 square pyramids that share corners with four equivalent OLiCu4 square pyramids, corners with four equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLiCu4 square pyramids.},

  doi          = {10.17188/1289163},

  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/10.17188/1289163

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Materials Data on Li(CuO)3 by Materials Project

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LiCu3O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are four shorter (2.04 Å) and one longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five equivalent LiO5 trigonal bipyramids and edges with four equivalent CuO5 square pyramids. There are four shorter (2.05 Å) and one longer (2.23 Å) Li–O bond lengths.more »« less
Materials Data on Li(CuO)3 by Materials Project

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LiCu3O3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.03 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. O2- is bonded to two equivalent Li1+ and four equivalent Cu+1.67+ atoms to form a mixture of edge and corner-sharing OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
Materials Data on Li(CuO)3 by Materials Project

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LiCu3O3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.03 Å) and one longer (2.25 Å) Li–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longermore »« less
Materials Data on Li(CuO)2 by Materials Project

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LiCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids,more »« less
Materials Data on Li(CuO)2 by Materials Project

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LiCu2O2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cu–O bond length. In the second Cu+1.50+more »« less

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