Materials Data on LaY3 by Materials Project

Abstract

LaY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded to twelve Y atoms to form LaY12 cuboctahedra that share corners with four equivalent LaY12 cuboctahedra, corners with eight equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen equivalent YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen YLa4Y8 cuboctahedra. There are eight shorter (3.63 Å) and four longer (3.65 Å) La–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent La and eight Y atoms to form YLa4Y8 cuboctahedra that share corners with twelve equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen YLa4Y8 cuboctahedra. There are four shorter (3.63 Å) and four longer (3.65 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent La and eight equivalent Y atoms to form YLa4Y8 cuboctahedra that share corners with four equivalent YLa4Y8 cuboctahedra, corners with eight equivalent LaY12 cuboctahedra, edges with twenty-four YLa4Y8 cuboctahedra, faces with six equivalent LaY12 cuboctahedra, and faces with twelve YLa4Y8 cuboctahedra.