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Title: 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; 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; LiYSi; Li-Si-Y
OSTI Identifier:
1190556
DOI:
https://doi.org/10.17188/1190556

Citation Formats

The Materials Project. Materials Data on LiYSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190556.
The Materials Project. Materials Data on LiYSi by Materials Project. United States. doi:https://doi.org/10.17188/1190556
The Materials Project. 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:Mon May 04 00:00:00 EDT 2020
@article{osti_1190556,
title = {Materials Data on LiYSi by Materials Project},
author = {The 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}
}