Materials Data on Li3CuSiCO7 by Materials Project

doi:10.17188/1301027

Title: Materials Data on Li3CuSiCO7 by Materials Project

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Abstract

Li3CuSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.49 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted edge andmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-772051

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; Li3CuSiCO7; C-Cu-Li-O-Si

OSTI Identifier:: 1301027

DOI:: https://doi.org/10.17188/1301027

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                    The Materials Project. Materials Data on Li3CuSiCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301027.

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                    The Materials Project. Materials Data on Li3CuSiCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301027

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                    The Materials Project. 2020.  
"Materials Data on Li3CuSiCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301027.  https://www.osti.gov/servlets/purl/1301027. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1301027,

  title        = {Materials Data on Li3CuSiCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3CuSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.49 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi3C tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu3+, and one Si4+ atom to form distorted OLi2CuSi tetrahedra that share corners with four equivalent OLi2CuSi trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu3+, and one Si4+ atom to form distorted corner-sharing OLi2CuSi trigonal pyramids.},

  doi          = {10.17188/1301027},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301027

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