Materials Data on LiDy3 by Materials Project

Abstract

LiDy3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Dy atoms to form LiDy12 cuboctahedra that share corners with six equivalent LiDy12 cuboctahedra, corners with twelve equivalent DyLi4Dy8 cuboctahedra, edges with eighteen equivalent DyLi4Dy8 cuboctahedra, faces with eight equivalent LiDy12 cuboctahedra, and faces with twelve equivalent DyLi4Dy8 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.50 Å) Li–Dy bond lengths. Dy is bonded to four equivalent Li and eight equivalent Dy atoms to form distorted DyLi4Dy8 cuboctahedra that share corners with four equivalent LiDy12 cuboctahedra, corners with fourteen equivalent DyLi4Dy8 cuboctahedra, edges with six equivalent LiDy12 cuboctahedra, edges with twelve equivalent DyLi4Dy8 cuboctahedra, faces with four equivalent LiDy12 cuboctahedra, and faces with sixteen equivalent DyLi4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.44–3.55 Å.