Materials Data on K3Nd by Materials Project

Abstract

K3Nd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Nd atoms to form KK8Nd4 cuboctahedra that share corners with twelve equivalent KK8Nd4 cuboctahedra, edges with eight equivalent KK8Nd4 cuboctahedra, edges with eight equivalent NdK12 cuboctahedra, faces with four equivalent NdK12 cuboctahedra, and faces with ten equivalent KK8Nd4 cuboctahedra. There are four shorter (4.11 Å) and four longer (4.44 Å) K–K bond lengths. All K–Nd bond lengths are 4.44 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Nd atoms. All K–Nd bond lengths are 4.11 Å. Nd is bonded to twelve K atoms to form NdK12 cuboctahedra that share corners with four equivalent NdK12 cuboctahedra, edges with eight equivalent NdK12 cuboctahedra, edges with sixteen equivalent KK8Nd4 cuboctahedra, faces with four equivalent NdK12 cuboctahedra, and faces with eight equivalent KK8Nd4 cuboctahedra.