U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiYSi by Materials Project
Abstract
LiYSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li1+ is bonded to four Si4- atoms to form LiSi4 tetrahedra that share corners with six equivalent YSi5 square pyramids, corners with ten equivalent LiSi4 tetrahedra, edges with six equivalent YSi5 square pyramids, and edges with two equivalent LiSi4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.77 Å) Li–Si bond lengths. Y3+ is bonded to five Si4- atoms to form YSi5 square pyramids that share corners with ten equivalent YSi5 square pyramids, corners with six equivalent LiSi4 tetrahedra, edges with six equivalent YSi5 square pyramids, and edges with six equivalent LiSi4 tetrahedra. There are four shorter (2.98 Å) and one longer (2.99 Å) Y–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Li1+ and three equivalent Y3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Li1+ and six equivalent Y3+ atoms.
- Publication Date:
- Other Number(s):
- mp-14208
- 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; crystal structure; Li-Si-Y; LiYSi
- OSTI Identifier:
- 1190556
- DOI:
- https://doi.org/10.17188/1190556
Citation Formats
Materials Data on LiYSi by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1190556.
Materials Data on LiYSi by Materials Project. United States. doi:https://doi.org/10.17188/1190556
2020.
"Materials Data on LiYSi by Materials Project". United States. doi:https://doi.org/10.17188/1190556. https://www.osti.gov/servlets/purl/1190556. Pub date:Sun May 03 20:00:00 EDT 2020
@article{osti_1190556,
title = {Materials Data on LiYSi by Materials Project},
abstractNote = {LiYSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li1+ is bonded to four Si4- atoms to form LiSi4 tetrahedra that share corners with six equivalent YSi5 square pyramids, corners with ten equivalent LiSi4 tetrahedra, edges with six equivalent YSi5 square pyramids, and edges with two equivalent LiSi4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.77 Å) Li–Si bond lengths. Y3+ is bonded to five Si4- atoms to form YSi5 square pyramids that share corners with ten equivalent YSi5 square pyramids, corners with six equivalent LiSi4 tetrahedra, edges with six equivalent YSi5 square pyramids, and edges with six equivalent LiSi4 tetrahedra. There are four shorter (2.98 Å) and one longer (2.99 Å) Y–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Li1+ and three equivalent Y3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Li1+ and six equivalent Y3+ atoms.},
doi = {10.17188/1190556},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}