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Title: Materials Data on LiErS2 by Materials Project

Abstract

LiErS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.70 Å) and two longer (2.80 Å) Li–S bond lengths. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Er–S bond lengths are 2.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi3Er3 octahedra. The corner-sharing octahedramore » tilt angles range from 0–2°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.70 Å) and one longer (2.80 Å) S–Li bond lengths. All S–Er bond lengths are 2.70 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-35591
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiErS2; Er-Li-S
OSTI Identifier:
1207014
DOI:
https://doi.org/10.17188/1207014

Citation Formats

The Materials Project. Materials Data on LiErS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207014.
The Materials Project. Materials Data on LiErS2 by Materials Project. United States. doi:https://doi.org/10.17188/1207014
The Materials Project. 2020. "Materials Data on LiErS2 by Materials Project". United States. doi:https://doi.org/10.17188/1207014. https://www.osti.gov/servlets/purl/1207014. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207014,
title = {Materials Data on LiErS2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiErS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.70 Å) and two longer (2.80 Å) Li–S bond lengths. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Er–S bond lengths are 2.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SLi3Er3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.70 Å) and one longer (2.80 Å) S–Li bond lengths. All S–Er bond lengths are 2.70 Å.},
doi = {10.17188/1207014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}