Materials Data on Li3ZrO3 by Materials Project

doi:10.17188/1301531

Title: Materials Data on Li3ZrO3 by Materials Project

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Abstract

Li3ZrO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.41 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Zr3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.17 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Zr3+ atoms. In the second O2- site, O2- is bonded to four Li1+ and one Zr3+ atom to form a mixture of corner and edge-sharing OLi4Zr trigonal bipyramids.

Authors:: The Materials Project

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

Other Number(s):: mp-772899

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; Li3ZrO3; Li-O-Zr

OSTI Identifier:: 1301531

DOI:: https://doi.org/10.17188/1301531

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                    The Materials Project. Materials Data on Li3ZrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301531.

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                    The Materials Project. Materials Data on Li3ZrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301531

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                    The Materials Project. 2020.  
"Materials Data on Li3ZrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301531.  https://www.osti.gov/servlets/purl/1301531. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1301531,

  title        = {Materials Data on Li3ZrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3ZrO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.41 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Zr3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.17 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Zr3+ atoms. In the second O2- site, O2- is bonded to four Li1+ and one Zr3+ atom to form a mixture of corner and edge-sharing OLi4Zr trigonal bipyramids.},

  doi          = {10.17188/1301531},

  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/10.17188/1301531

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