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Title: Materials Data on LiYS2 by Materials Project

Abstract

LiYS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Li–S bond lengths. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six equivalent YS6 octahedra, edges with four equivalent YS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Y–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Y3+ atoms to form SLi4Y2 octahedra that share corners with six equivalent SLi4Y2 octahedra and edges with twelve SLi2Y4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-755552
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; LiYS2; Li-S-Y
OSTI Identifier:
1290053
DOI:
https://doi.org/10.17188/1290053

Citation Formats

The Materials Project. Materials Data on LiYS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290053.
The Materials Project. Materials Data on LiYS2 by Materials Project. United States. doi:https://doi.org/10.17188/1290053
The Materials Project. 2020. "Materials Data on LiYS2 by Materials Project". United States. doi:https://doi.org/10.17188/1290053. https://www.osti.gov/servlets/purl/1290053. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290053,
title = {Materials Data on LiYS2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiYS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Li–S bond lengths. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six equivalent YS6 octahedra, edges with four equivalent YS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Y–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Y3+ atoms to form SLi4Y2 octahedra that share corners with six equivalent SLi4Y2 octahedra and edges with twelve SLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1290053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}