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Title: Materials Data on LiNbZnO4 by Materials Project

Abstract

LiZnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLiNb2Zn trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+,more » one Nb5+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLi2NbZn trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-18037
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; LiNbZnO4; Li-Nb-O-Zn
OSTI Identifier:
1192858
DOI:
https://doi.org/10.17188/1192858

Citation Formats

The Materials Project. Materials Data on LiNbZnO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192858.
The Materials Project. Materials Data on LiNbZnO4 by Materials Project. United States. doi:https://doi.org/10.17188/1192858
The Materials Project. 2020. "Materials Data on LiNbZnO4 by Materials Project". United States. doi:https://doi.org/10.17188/1192858. https://www.osti.gov/servlets/purl/1192858. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1192858,
title = {Materials Data on LiNbZnO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLiNb2Zn trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLi2NbZn trigonal pyramids.},
doi = {10.17188/1192858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}