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Title: Materials Data on Li6ZnO4 by Materials Project

Abstract

Li6ZnO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.12 Å) Li–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. O2- is bonded to six Li1+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLi6Zn pentagonal bipyramids.

Publication Date:
Other Number(s):
mp-14495
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; Li6ZnO4; Li-O-Zn
OSTI Identifier:
1190702
DOI:
https://doi.org/10.17188/1190702

Citation Formats

The Materials Project. Materials Data on Li6ZnO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190702.
The Materials Project. Materials Data on Li6ZnO4 by Materials Project. United States. doi:https://doi.org/10.17188/1190702
The Materials Project. 2020. "Materials Data on Li6ZnO4 by Materials Project". United States. doi:https://doi.org/10.17188/1190702. https://www.osti.gov/servlets/purl/1190702. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190702,
title = {Materials Data on Li6ZnO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6ZnO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.12 Å) Li–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. O2- is bonded to six Li1+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLi6Zn pentagonal bipyramids.},
doi = {10.17188/1190702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}