Materials Data on CsNd3 by Materials Project
CsNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Nd atoms to form CsNd12 cuboctahedra that share corners with four equivalent CsNd12 cuboctahedra, corners with eight equivalent NdCs4Nd8 cuboctahedra, edges with eight equivalent CsNd12 cuboctahedra, edges with sixteen equivalent NdCs4Nd8 cuboctahedra, faces with four equivalent CsNd12 cuboctahedra, and faces with fourteen NdCs4Nd8 cuboctahedra. There are eight shorter (3.84 Å) and four longer (3.85 Å) Cs–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Cs and eight Nd atoms to form NdCs4Nd8 cuboctahedra that share corners with twelve equivalent NdCs4Nd8 cuboctahedra, edges with eight equivalent CsNd12 cuboctahedra, edges with sixteen NdCs4Nd8 cuboctahedra, faces with four equivalent CsNd12 cuboctahedra, and faces with fourteen NdCs4Nd8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.85 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Cs and eight equivalent Nd atoms to form NdCs4Nd8 cuboctahedra that share corners with four equivalent NdCs4Nd8 cuboctahedra, corners with eight equivalent CsNd12 cuboctahedra, edges with twenty-four NdCs4Nd8 cuboctahedra, faces with six equivalent CsNd12 cuboctahedra, and faces with twelve NdCs4Nd8 cuboctahedra.