Materials Data on KNd3 by Materials Project

Abstract

KNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Nd atoms to form KNd12 cuboctahedra that share corners with four equivalent KNd12 cuboctahedra, corners with eight equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen equivalent NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and eight longer (3.83 Å) K–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent K and eight Nd atoms to form NdK4Nd8 cuboctahedra that share corners with twelve equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.83 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent K and eight equivalent Nd atoms to form distorted NdK4Nd8 cuboctahedra that share corners with four equivalent NdK4Nd8 cuboctahedra, corners with eight equivalent KNd12 cuboctahedra, edges with twenty-four NdK4Nd8 cuboctahedra, faces with six equivalent KNd12 cuboctahedra, and faces with twelve NdK4Nd8 cuboctahedra.