skip to main content
Show search Show menu
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li7Nb12O24 by Materials Project

Abstract

Li7Nb12O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonalmore » pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. There are six inequivalent Nb+3.42+ sites. In the first Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the second Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 2.13–2.16 Å. In the third Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the fourth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the fifth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the sixth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1296541
Report Number(s):
mp-766084
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li7Nb12O24; Li-Nb-O

Citation Formats

The Materials Project. Materials Data on Li7Nb12O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296541.
Copy to clipboard
The Materials Project. Materials Data on Li7Nb12O24 by Materials Project. United States. https://doi.org/10.17188/1296541
Copy to clipboard
The Materials Project. 2020. "Materials Data on Li7Nb12O24 by Materials Project". United States. https://doi.org/10.17188/1296541. https://www.osti.gov/servlets/purl/1296541.
Copy to clipboard
@article{osti_1296541,
title = {Materials Data on Li7Nb12O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7Nb12O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NbO6 pentagonal pyramids, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. There are six inequivalent Nb+3.42+ sites. In the first Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the second Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Nb–O bond distances ranging from 2.13–2.16 Å. In the third Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the fourth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the fifth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 2.09–2.14 Å. In the sixth Nb+3.42+ site, Nb+3.42+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge, face, and corner-sharing OLi2Nb3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Nb+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Nb3 square pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.42+ atoms.},
doi = {10.17188/1296541},
url = {https://www.osti.gov/biblio/1296541}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
https://doi.org/10.17188/1296541
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in OSTI.GOV collections: