Materials Data on LaGd3 by Materials Project

Abstract

Gd3La is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to eight Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with fourteen GdLa4Gd8 cuboctahedra, edges with six equivalent LaGd12 cuboctahedra, edges with twelve GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with sixteen GdLa4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.62–3.71 Å. There are two shorter (3.64 Å) and two longer (3.69 Å) Gd–La bond lengths. In the second Gd site, Gd is bonded to eight equivalent Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with fourteen GdLa4Gd8 cuboctahedra, edges with six equivalent LaGd12 cuboctahedra, edges with twelve equivalent GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with sixteen GdLa4Gd8 cuboctahedra. There are two shorter (3.64 Å) and two longer (3.69 Å) Gd–La bond lengths. La is bonded to twelve Gd atoms to form LaGd12 cuboctahedra that share corners with six equivalent LaGd12 cuboctahedra, corners with twelve equivalent GdLa4Gd8 cuboctahedra, edges with eighteen GdLa4Gd8 cuboctahedra, faces with eight equivalent LaGd12 cuboctahedra, and faces with twelve GdLa4Gd8 cuboctahedra.