U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiNbO3 by Materials Project
Abstract
LiNbO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.66 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Nb5+ atoms to form distorted corner-sharing OLi2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Nb5+more »
- Publication Date:
- Other Number(s):
- mp-776108
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Li-Nb-O; LiNbO3
- OSTI Identifier:
- 1304131
- DOI:
- https://doi.org/10.17188/1304131
Citation Formats
Materials Data on LiNbO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304131.
Materials Data on LiNbO3 by Materials Project. United States. doi:https://doi.org/10.17188/1304131
2020.
"Materials Data on LiNbO3 by Materials Project". United States. doi:https://doi.org/10.17188/1304131. https://www.osti.gov/servlets/purl/1304131. Pub date:Fri May 01 20:00:00 EDT 2020
@article{osti_1304131,
title = {Materials Data on LiNbO3 by Materials Project},
abstractNote = {LiNbO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.66 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Nb5+ atoms to form distorted corner-sharing OLi2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1304131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}