Materials Data on LiY3 by Materials Project

Abstract

LiY3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Y atoms to form LiY12 cuboctahedra that share corners with four equivalent LiY12 cuboctahedra, edges with eight equivalent LiY12 cuboctahedra, edges with sixteen equivalent YLi4Y8 cuboctahedra, faces with four equivalent LiY12 cuboctahedra, and faces with eight equivalent YLi4Y8 cuboctahedra. There are four shorter (3.35 Å) and eight longer (3.56 Å) Li–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Li and eight Y atoms to form YLi4Y8 cuboctahedra that share corners with twelve equivalent YLi4Y8 cuboctahedra, edges with eight equivalent LiY12 cuboctahedra, edges with eight equivalent YLi4Y8 cuboctahedra, faces with four equivalent LiY12 cuboctahedra, and faces with ten equivalent YLi4Y8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.56 Å) Y–Y bond lengths. In the second Y site, Y is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Y atoms.