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Title: Materials Data on LiZrS2 by Materials Project

Abstract

LiZrS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form distorted LiS6 pentagonal pyramids that share corners with nine equivalent ZrS6 octahedra, edges with three equivalent ZrS6 octahedra, edges with six equivalent LiS6 pentagonal pyramids, and a faceface with one ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.60 Å) and three longer (2.77 Å) Li–S bond lengths. Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with nine equivalent LiS6 pentagonal pyramids, edges with six equivalent ZrS6 octahedra, edges with three equivalent LiS6 pentagonal pyramids, and a faceface with one LiS6 pentagonal pyramid. There are three shorter (2.61 Å) and three longer (2.63 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi3Zr3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–46°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture ofmore » corner, edge, and face-sharing SLi3Zr3 octahedra.« less

Publication Date:
Other Number(s):
mp-1206759
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; LiZrS2; Li-S-Zr
OSTI Identifier:
1726974
DOI:
https://doi.org/10.17188/1726974

Citation Formats

The Materials Project. Materials Data on LiZrS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726974.
The Materials Project. Materials Data on LiZrS2 by Materials Project. United States. doi:https://doi.org/10.17188/1726974
The Materials Project. 2020. "Materials Data on LiZrS2 by Materials Project". United States. doi:https://doi.org/10.17188/1726974. https://www.osti.gov/servlets/purl/1726974. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1726974,
title = {Materials Data on LiZrS2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZrS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form distorted LiS6 pentagonal pyramids that share corners with nine equivalent ZrS6 octahedra, edges with three equivalent ZrS6 octahedra, edges with six equivalent LiS6 pentagonal pyramids, and a faceface with one ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.60 Å) and three longer (2.77 Å) Li–S bond lengths. Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with nine equivalent LiS6 pentagonal pyramids, edges with six equivalent ZrS6 octahedra, edges with three equivalent LiS6 pentagonal pyramids, and a faceface with one LiS6 pentagonal pyramid. There are three shorter (2.61 Å) and three longer (2.63 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted corner, edge, and face-sharing SLi3Zr3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–46°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of corner, edge, and face-sharing SLi3Zr3 octahedra.},
doi = {10.17188/1726974},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}