DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li3Nb4O12 by Materials Project

Abstract

Li3Nb4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.06 Å) and three longer (2.42 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.08 Å) and three longer (2.41 Å) Li–O bond lengths. In the third Li site, Li is bonded in a distorted trigonal planar geometry to six O atoms. There are three shorter (2.01 Å) and three longer (2.56 Å) Li–O bond lengths. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are three shorter (1.91 Å) and three longer (2.12 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the third Nb site, Nbmore » is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are three shorter (1.93 Å) and three longer (2.12 Å) Nb–O bond lengths. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are three shorter (1.92 Å) and three longer (2.10 Å) Nb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-706276
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; Li3Nb4O12; Li-Nb-O
OSTI Identifier:
1286147
DOI:
https://doi.org/10.17188/1286147

Citation Formats

The Materials Project. Materials Data on Li3Nb4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286147.
The Materials Project. Materials Data on Li3Nb4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1286147
The Materials Project. 2020. "Materials Data on Li3Nb4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1286147. https://www.osti.gov/servlets/purl/1286147. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286147,
title = {Materials Data on Li3Nb4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Nb4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.06 Å) and three longer (2.42 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.08 Å) and three longer (2.41 Å) Li–O bond lengths. In the third Li site, Li is bonded in a distorted trigonal planar geometry to six O atoms. There are three shorter (2.01 Å) and three longer (2.56 Å) Li–O bond lengths. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are three shorter (1.91 Å) and three longer (2.12 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are three shorter (1.93 Å) and three longer (2.12 Å) Nb–O bond lengths. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are three shorter (1.92 Å) and three longer (2.10 Å) Nb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms.},
doi = {10.17188/1286147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}