Materials Data on Li3Y3ZrO8 by Materials Project

doi:10.17188/1289888

Title: Materials Data on Li3Y3ZrO8 by Materials Project

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Abstract

Li3Y3ZrO8 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.27 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are four shorter (2.23 Å) and two longer (2.35 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Y–O bond lengths are 2.29 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-755289

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; Li3Y3ZrO8; Li-O-Y-Zr

OSTI Identifier:: 1289888

DOI:: https://doi.org/10.17188/1289888

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                    The Materials Project. Materials Data on Li3Y3ZrO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289888.

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                    The Materials Project. Materials Data on Li3Y3ZrO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289888

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                    The Materials Project. 2020.  
"Materials Data on Li3Y3ZrO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289888.  https://www.osti.gov/servlets/purl/1289888. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1289888,

  title        = {Materials Data on Li3Y3ZrO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3Y3ZrO8 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.27 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are four shorter (2.23 Å) and two longer (2.35 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Y–O bond lengths are 2.29 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent YO6 octahedra and edges with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.14 Å) and two longer (2.19 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Y3+, and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OLi2Y2Zr square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Y3+ atoms to form a mixture of edge and corner-sharing OLi2Y3 square pyramids.},

  doi          = {10.17188/1289888},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289888

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