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Title: Materials Data on Li3Y3ZrO8 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-755289
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3Y3ZrO8; Li-O-Y-Zr
OSTI Identifier:
1289888
DOI:
https://doi.org/10.17188/1289888

Citation Formats

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