Materials Data on La3Ti by Materials Project

Abstract

La3Ti 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 Ti atoms to form distorted LaLa8Ti4 cuboctahedra that share corners with four equivalent TiLa12 cuboctahedra, corners with fourteen equivalent LaLa8Ti4 cuboctahedra, edges with six equivalent TiLa12 cuboctahedra, edges with twelve equivalent LaLa8Ti4 cuboctahedra, faces with four equivalent TiLa12 cuboctahedra, and faces with sixteen equivalent LaLa8Ti4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.38–3.79 Å. There are two shorter (3.44 Å) and two longer (3.59 Å) La–Ti bond lengths. Ti is bonded to twelve equivalent La atoms to form TiLa12 cuboctahedra that share corners with six equivalent TiLa12 cuboctahedra, corners with twelve equivalent LaLa8Ti4 cuboctahedra, edges with eighteen equivalent LaLa8Ti4 cuboctahedra, faces with eight equivalent TiLa12 cuboctahedra, and faces with twelve equivalent LaLa8Ti4 cuboctahedra.