Materials Data on K3Dy by Materials Project

Abstract

K3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Dy atoms to form distorted KK8Dy4 cuboctahedra that share corners with four equivalent DyK12 cuboctahedra, corners with fourteen equivalent KK8Dy4 cuboctahedra, edges with six equivalent DyK12 cuboctahedra, edges with twelve equivalent KK8Dy4 cuboctahedra, faces with four equivalent DyK12 cuboctahedra, and faces with sixteen equivalent KK8Dy4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.19–4.42 Å. There are two shorter (4.29 Å) and two longer (4.30 Å) K–Dy bond lengths. Dy is bonded to twelve equivalent K atoms to form DyK12 cuboctahedra that share corners with six equivalent DyK12 cuboctahedra, corners with twelve equivalent KK8Dy4 cuboctahedra, edges with eighteen equivalent KK8Dy4 cuboctahedra, faces with eight equivalent DyK12 cuboctahedra, and faces with twelve equivalent KK8Dy4 cuboctahedra.