U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-35591
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Er-Li-S; LiErS2; crystal structure
- OSTI Identifier:
- 1207014
- DOI:
- https://doi.org/10.17188/1207014
Citation Formats
Materials Data on LiErS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207014.
Materials Data on LiErS2 by Materials Project. United States. doi:https://doi.org/10.17188/1207014
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},
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}
}