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Title: Materials Data on Li3NbS4 by Materials Project

Abstract

Li3NbS4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–S bond distances ranging from 2.58–2.76 Å. Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are three shorter (2.34 Å) and three longer (2.67 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nb5+ atoms to form a mixture of edge and corner-sharing SLi3Nb3 octahedra. The corner-sharing octahedra tiltmore » angles range from 8–16°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769032
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; Li3NbS4; Li-Nb-S
OSTI Identifier:
1298618
DOI:
10.17188/1298618

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3NbS4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1298618.
Persson, Kristin, & Project, Materials. Materials Data on Li3NbS4 by Materials Project. United States. doi:10.17188/1298618.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li3NbS4 by Materials Project". United States. doi:10.17188/1298618. https://www.osti.gov/servlets/purl/1298618. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1298618,
title = {Materials Data on Li3NbS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3NbS4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–S bond distances ranging from 2.58–2.76 Å. Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are three shorter (2.34 Å) and three longer (2.67 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Nb5+ atoms to form a mixture of edge and corner-sharing SLi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 8–16°.},
doi = {10.17188/1298618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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