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Title: Materials Data on Li5NbO5 by Materials Project

Abstract

Li5NbO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with three equivalent NbO6 octahedra, edges with three equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.16 Å) Li–O bond lengths. Nb5+ is bonded tomore » six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with six equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Nb5+ atoms to form a mixture of corner and edge-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–19°.« less

Publication Date:
Other Number(s):
mp-770649
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; Li5NbO5; Li-Nb-O
OSTI Identifier:
1299959
DOI:
10.17188/1299959

Citation Formats

The Materials Project. Materials Data on Li5NbO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299959.
The Materials Project. Materials Data on Li5NbO5 by Materials Project. United States. doi:10.17188/1299959.
The Materials Project. 2020. "Materials Data on Li5NbO5 by Materials Project". United States. doi:10.17188/1299959. https://www.osti.gov/servlets/purl/1299959. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1299959,
title = {Materials Data on Li5NbO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5NbO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LiO5 square pyramids, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with three equivalent NbO6 octahedra, edges with three equivalent LiO5 square pyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.16 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with six equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Nb5+ atoms to form a mixture of corner and edge-sharing OLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–19°.},
doi = {10.17188/1299959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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