Materials Data on LiNbO3 by Materials Project

doi:10.17188/1184005

Title: Materials Data on LiNbO3 by Materials Project

Dataset
Other Related Research

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:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-3731

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:: 1184005

DOI:: https://doi.org/10.17188/1184005

Citation Formats


                    The Materials Project. Materials Data on LiNbO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1184005.

Copy to clipboard


                    The Materials Project. Materials Data on LiNbO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1184005

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on LiNbO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1184005.  https://www.osti.gov/servlets/purl/1184005. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1184005,

  title        = {Materials Data on LiNbO3 by Materials Project},

  author       = {The Materials Project},

  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         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1184005

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on LiNbO3 by Materials Project

Dataset The Materials Project

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 fourmore »« less
Materials Data on LiNbO3 by Materials Project

Dataset The Materials Project

LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–Omore »« less
Materials Data on LiNbO3 by Materials Project

Dataset The Materials Project

LiNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.71 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. Themore »« less
Materials Data on LiNbO3 by Materials Project

Dataset The Materials Project

LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–Omore »« less
Materials Data on LiNbO3 by Materials Project

Dataset The Materials Project

LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.58 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–Omore »« less

Similar Records