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Title: Materials Data on LiNbO3 by Materials Project

Abstract

LiNbO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, corners with six equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.09 Å) and three longer (2.27 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent NbO6 octahedra, corners with three equivalent LiO6 pentagonal pyramids, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3731
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; LiNbO3; Li-Nb-O
OSTI Identifier:
1184005
DOI:
10.17188/1184005

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiNbO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1184005.
Persson, Kristin, & Project, Materials. Materials Data on LiNbO3 by Materials Project. United States. doi:10.17188/1184005.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiNbO3 by Materials Project". United States. doi:10.17188/1184005. https://www.osti.gov/servlets/purl/1184005. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1184005,
title = {Materials Data on LiNbO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiNbO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, corners with six equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.09 Å) and three longer (2.27 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent NbO6 octahedra, corners with three equivalent LiO6 pentagonal pyramids, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1184005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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