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

Title: Materials Data on Li15Nb16O48 by Materials Project

Abstract

Li15Nb16O48 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, 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. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and amore » faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.10 Å) and three longer (2.28 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.30 Å) Li–O bond lengths. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are three shorter (1.90 Å) and three longer (2.17 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.91 Å) and three longer (2.14 Å) Nb–O bond lengths. In the fourth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.91 Å) and three longer (2.16 Å) Nb–O bond lengths. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. There are sixteen 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 see-saw-like geometry to two 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 distorted see-saw-like geometry to two Li and two Nb atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the ninth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms.« less

Publication Date:
Other Number(s):
mp-530846
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li15Nb16O48; Li-Nb-O
OSTI Identifier:
1263270
DOI:
https://doi.org/10.17188/1263270

Citation Formats

The Materials Project. Materials Data on Li15Nb16O48 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263270.
The Materials Project. Materials Data on Li15Nb16O48 by Materials Project. United States. doi:https://doi.org/10.17188/1263270
The Materials Project. 2020. "Materials Data on Li15Nb16O48 by Materials Project". United States. doi:https://doi.org/10.17188/1263270. https://www.osti.gov/servlets/purl/1263270. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1263270,
title = {Materials Data on Li15Nb16O48 by Materials Project},
author = {The Materials Project},
abstractNote = {Li15Nb16O48 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, 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. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra, 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 (2.10 Å) and three longer (2.28 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.10 Å) and three longer (2.30 Å) Li–O bond lengths. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are three shorter (1.90 Å) and three longer (2.17 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.91 Å) and three longer (2.14 Å) Nb–O bond lengths. In the fourth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.91 Å) and three longer (2.16 Å) Nb–O bond lengths. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. There are sixteen 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 see-saw-like geometry to two 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 distorted see-saw-like geometry to two Li and two Nb atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the ninth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms.},
doi = {10.17188/1263270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}