Materials Data on CsNd by Materials Project

Abstract

CsNd is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded to six equivalent Cs and six equivalent Nd atoms to form CsCs6Nd6 cuboctahedra that share corners with twelve CsCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, edges with twelve equivalent NdCs6Nd6 cuboctahedra, faces with six equivalent CsCs6Nd6 cuboctahedra, and faces with twelve equivalent NdCs6Nd6 cuboctahedra. All Cs–Cs bond lengths are 3.91 Å. All Cs–Nd bond lengths are 4.47 Å. In the second Cs site, Cs is bonded to six equivalent Cs and six Nd atoms to form CsCs6Nd6 cuboctahedra that share corners with five equivalent NdCs6Nd10 cuboctahedra, corners with twelve CsCs6Nd6 cuboctahedra, edges with ten NdCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, faces with six equivalent CsCs6Nd6 cuboctahedra, and faces with fifteen NdCs6Nd6 cuboctahedra. All Cs–Cs bond lengths are 3.91 Å. All Cs–Nd bond lengths are 4.47 Å. In the third Cs site, Cs is bonded to six equivalent Cs and six Nd atoms to form CsCs6Nd6 cuboctahedra that share corners with five equivalent NdCs6Nd10 cuboctahedra, corners with twelve CsCs6Nd6 cuboctahedra, edges with ten NdCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, faces with six equivalent CsCs6Nd6 cuboctahedra, and faces with fifteen NdCs6Nd6 cuboctahedra. All Cs–Cs bond lengths are 3.91 Å. All Cs–Nd bond lengths are 4.47 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to six Cs and six equivalent Nd atoms to form NdCs6Nd6 cuboctahedra that share corners with twelve NdCs6Nd6 cuboctahedra, edges with twelve CsCs6Nd6 cuboctahedra, edges with twelve NdCs6Nd6 cuboctahedra, faces with six equivalent NdCs6Nd6 cuboctahedra, and faces with twelve CsCs6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.91 Å. In the second Nd site, Nd is bonded to six Cs and ten equivalent Nd atoms to form NdCs6Nd10 cuboctahedra that share corners with ten CsCs6Nd6 cuboctahedra, corners with twelve NdCs6Nd6 cuboctahedra, edges with eight CsCs6Nd6 cuboctahedra, edges with sixteen NdCs6Nd6 cuboctahedra, faces with sixteen equivalent NdCs6Nd10 cuboctahedra, and faces with eighteen CsCs6Nd6 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.91–7.82 Å.