Materials Data on La3Hf by Materials Project

Abstract

La3Hf is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Hf atoms to form distorted LaLa8Hf4 cuboctahedra that share corners with four equivalent HfLa12 cuboctahedra, corners with fourteen equivalent LaLa8Hf4 cuboctahedra, edges with six equivalent HfLa12 cuboctahedra, edges with twelve equivalent LaLa8Hf4 cuboctahedra, faces with four equivalent HfLa12 cuboctahedra, and faces with sixteen equivalent LaLa8Hf4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.44–3.75 Å. There are two shorter (3.53 Å) and two longer (3.59 Å) La–Hf bond lengths. Hf is bonded to twelve equivalent La atoms to form HfLa12 cuboctahedra that share corners with six equivalent HfLa12 cuboctahedra, corners with twelve equivalent LaLa8Hf4 cuboctahedra, edges with eighteen equivalent LaLa8Hf4 cuboctahedra, faces with eight equivalent HfLa12 cuboctahedra, and faces with twelve equivalent LaLa8Hf4 cuboctahedra.