Materials Data on LiNbO3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1290085· OSTI ID:1290085

LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four NbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four NbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1290085
• Report Number(s): mp-755559
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Nb-O
LiNbO3
crystal structure