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Title: Materials Data on Li7Nb8O24 by Materials Project

Abstract

Li7Nb8O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li site, Li is bonded in a trigonal planar geometry to three O atoms. All Li–O bond lengths are 2.00 Å. In the fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the sixth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li site, Li is bonded inmore » a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are eight 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 29–39°. There are a spread of Nb–O bond distances ranging from 1.94–2.06 Å. 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 35–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. 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 27–39°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. 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 27–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one 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 bent 150 degrees geometry to two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-686097
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; Li7Nb8O24; Li-Nb-O
OSTI Identifier:
1284288
DOI:
10.17188/1284288

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li7Nb8O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284288.
Persson, Kristin, & Project, Materials. Materials Data on Li7Nb8O24 by Materials Project. United States. doi:10.17188/1284288.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li7Nb8O24 by Materials Project". United States. doi:10.17188/1284288. https://www.osti.gov/servlets/purl/1284288. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284288,
title = {Materials Data on Li7Nb8O24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li7Nb8O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li site, Li is bonded in a trigonal planar geometry to three O atoms. All Li–O bond lengths are 2.00 Å. In the fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the sixth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are eight 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 29–39°. There are a spread of Nb–O bond distances ranging from 1.94–2.06 Å. 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 35–38°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. 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 27–39°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. 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 27–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one 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 bent 150 degrees geometry to two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms.},
doi = {10.17188/1284288},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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