Materials Data on LaY by Materials Project

Abstract

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa6Y6 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.68 Å) and three longer (3.77 Å) La–La bond lengths. All La–Y bond lengths are 3.70 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa6Y6 cuboctahedra, edges with twelve YLa6Y6 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with fifteen LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.68 Å. All La–Y bond lengths are 3.65 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with three equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. There are three shorter (3.56 Å) and six longer (3.68 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with eight LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the third Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa6Y6 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.65 Å. All Y–Y bond lengths are 3.68 Å.