Materials Data on SrNd3 by Materials Project

Abstract

SrNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Nd atoms to form SrNd12 cuboctahedra that share corners with six equivalent SrNd12 cuboctahedra, corners with twelve NdSr4Nd8 cuboctahedra, edges with eighteen NdSr4Nd8 cuboctahedra, faces with eight equivalent SrNd12 cuboctahedra, and faces with twelve NdSr4Nd8 cuboctahedra. There are six shorter (3.81 Å) and six longer (3.83 Å) Sr–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Sr and eight Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen equivalent NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12 cuboctahedra, and faces with sixteen NdSr4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.68–3.99 Å. In the second Nd site, Nd is bonded to four equivalent Sr and eight equivalent Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve equivalent NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12 cuboctahedra, and faces with sixteen NdSr4Nd8 cuboctahedra.