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Title: Materials Data on LiNbO3 by Materials Project

Abstract

LiNbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four NbO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with four NbO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tiltmore » angles range from 20–23°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Nb–O bond distances ranging from 1.83–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb5+ atoms. In the second O2- site, O2- is bonded to three Li1+ and one Nb5+ atom to form distorted edge-sharing OLi3Nb trigonal pyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1196213
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; LiNbO3; Li-Nb-O
OSTI Identifier:
1731774
DOI:
https://doi.org/10.17188/1731774

Citation Formats

The Materials Project. Materials Data on LiNbO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731774.
The Materials Project. Materials Data on LiNbO3 by Materials Project. United States. doi:https://doi.org/10.17188/1731774
The Materials Project. 2019. "Materials Data on LiNbO3 by Materials Project". United States. doi:https://doi.org/10.17188/1731774. https://www.osti.gov/servlets/purl/1731774. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731774,
title = {Materials Data on LiNbO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four NbO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with four NbO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Nb–O bond distances ranging from 1.83–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb5+ atoms. In the second O2- site, O2- is bonded to three Li1+ and one Nb5+ atom to form distorted edge-sharing OLi3Nb trigonal pyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Nb5+ atoms.},
doi = {10.17188/1731774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}