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Title: Materials Data on Li3Nb7O19 by Materials Project

Abstract

Li3Nb7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.94–2.48 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. All Nb–O bond lengths are 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalentmore » Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-772176
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; Li3Nb7O19; Li-Nb-O
OSTI Identifier:
1301088
DOI:
https://doi.org/10.17188/1301088

Citation Formats

The Materials Project. Materials Data on Li3Nb7O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301088.
The Materials Project. Materials Data on Li3Nb7O19 by Materials Project. United States. doi:https://doi.org/10.17188/1301088
The Materials Project. 2020. "Materials Data on Li3Nb7O19 by Materials Project". United States. doi:https://doi.org/10.17188/1301088. https://www.osti.gov/servlets/purl/1301088. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301088,
title = {Materials Data on Li3Nb7O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Nb7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.94–2.48 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. All Nb–O bond lengths are 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nb5+ atoms.},
doi = {10.17188/1301088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}