Materials Data on Sr3Nd by Materials Project

Abstract

Sr3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Nd atoms to form distorted SrSr8Nd4 cuboctahedra that share corners with four equivalent NdSr12 cuboctahedra, corners with fourteen equivalent SrSr8Nd4 cuboctahedra, edges with six equivalent NdSr12 cuboctahedra, edges with twelve equivalent SrSr8Nd4 cuboctahedra, faces with four equivalent NdSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Nd4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.97–4.22 Å. There are two shorter (4.01 Å) and two longer (4.10 Å) Sr–Nd bond lengths. Nd is bonded to twelve equivalent Sr atoms to form NdSr12 cuboctahedra that share corners with six equivalent NdSr12 cuboctahedra, corners with twelve equivalent SrSr8Nd4 cuboctahedra, edges with eighteen equivalent SrSr8Nd4 cuboctahedra, faces with eight equivalent NdSr12 cuboctahedra, and faces with twelve equivalent SrSr8Nd4 cuboctahedra.