Materials Data on CaNd3 by Materials Project

Abstract

CaNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Nd atoms to form CaNd12 cuboctahedra that share corners with six equivalent CaNd12 cuboctahedra, corners with twelve NdCa4Nd8 cuboctahedra, edges with eighteen NdCa4Nd8 cuboctahedra, faces with eight equivalent CaNd12 cuboctahedra, and faces with twelve NdCa4Nd8 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.74 Å) Ca–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ca and eight Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra, and faces with sixteen NdCa4Nd8 cuboctahedra. There are six shorter (3.68 Å) and two longer (3.80 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Ca and eight equivalent Nd atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent CaNd12 cuboctahedra, corners with fourteen NdCa4Nd8 cuboctahedra, edges with six equivalent CaNd12 cuboctahedra, edges with twelve equivalent NdCa4Nd8 cuboctahedra, faces with four equivalent CaNd12 cuboctahedra, and faces with sixteen NdCa4Nd8 cuboctahedra.