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Title: Materials Data on Li4ZrO4 by Materials Project

Abstract

Li4ZrO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.03–2.69 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.33 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. Zr4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 1.98–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Zr4+ atom. In the second O2- site, O2- is bondedmore » to three Li1+ and one Zr4+ atom to form distorted OLi3Zr tetrahedra that share corners with six equivalent OLi5Zr octahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and an edgeedge with one OLi3Zr tetrahedra. The corner-sharing octahedra tilt angles range from 51–78°. In the third O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form OLi4Zr trigonal bipyramids that share a cornercorner with one OLi5Zr octahedra, corners with two equivalent OLi3Zr tetrahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and edges with two equivalent OLi5Zr octahedra. The corner-sharing octahedral tilt angles are 79°. In the fourth O2- site, O2- is bonded to five Li1+ and one Zr4+ atom to form distorted OLi5Zr octahedra that share corners with six equivalent OLi3Zr tetrahedra, a cornercorner with one OLi4Zr trigonal bipyramid, an edgeedge with one OLi5Zr octahedra, and edges with two equivalent OLi4Zr trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-770720
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; Li4ZrO4; Li-O-Zr
OSTI Identifier:
1300046
DOI:
10.17188/1300046

Citation Formats

The Materials Project. Materials Data on Li4ZrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300046.
The Materials Project. Materials Data on Li4ZrO4 by Materials Project. United States. doi:10.17188/1300046.
The Materials Project. 2020. "Materials Data on Li4ZrO4 by Materials Project". United States. doi:10.17188/1300046. https://www.osti.gov/servlets/purl/1300046. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300046,
title = {Materials Data on Li4ZrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4ZrO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.03–2.69 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.33 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. Zr4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zr–O bond distances ranging from 1.98–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Zr4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Zr4+ atom to form distorted OLi3Zr tetrahedra that share corners with six equivalent OLi5Zr octahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and an edgeedge with one OLi3Zr tetrahedra. The corner-sharing octahedra tilt angles range from 51–78°. In the third O2- site, O2- is bonded to four Li1+ and one Zr4+ atom to form OLi4Zr trigonal bipyramids that share a cornercorner with one OLi5Zr octahedra, corners with two equivalent OLi3Zr tetrahedra, corners with two equivalent OLi4Zr trigonal bipyramids, and edges with two equivalent OLi5Zr octahedra. The corner-sharing octahedral tilt angles are 79°. In the fourth O2- site, O2- is bonded to five Li1+ and one Zr4+ atom to form distorted OLi5Zr octahedra that share corners with six equivalent OLi3Zr tetrahedra, a cornercorner with one OLi4Zr trigonal bipyramid, an edgeedge with one OLi5Zr octahedra, and edges with two equivalent OLi4Zr trigonal bipyramids.},
doi = {10.17188/1300046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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