Materials Data on LiLa3 by Materials Project

Abstract

LiLa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent La atoms to form LiLa12 cuboctahedra that share corners with six equivalent LiLa12 cuboctahedra, corners with twelve equivalent LaLi4La8 cuboctahedra, edges with eighteen equivalent LaLi4La8 cuboctahedra, faces with eight equivalent LiLa12 cuboctahedra, and faces with twelve equivalent LaLi4La8 cuboctahedra. There are six shorter (3.39 Å) and six longer (3.69 Å) Li–La bond lengths. La is bonded to four equivalent Li and eight equivalent La atoms to form distorted LaLi4La8 cuboctahedra that share corners with four equivalent LiLa12 cuboctahedra, corners with fourteen equivalent LaLi4La8 cuboctahedra, edges with six equivalent LiLa12 cuboctahedra, edges with twelve equivalent LaLi4La8 cuboctahedra, faces with four equivalent LiLa12 cuboctahedra, and faces with sixteen equivalent LaLi4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.50–3.87 Å.