Materials Data on LiYSi by Materials Project
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.