Materials Data on Rb3Nd by Materials Project

Abstract

Rb3Nd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted square co-planar geometry to eight equivalent Rb and four equivalent Nd atoms. All Rb–Rb bond lengths are 4.66 Å. All Rb–Nd bond lengths are 4.35 Å. In the second Rb site, Rb is bonded to eight Rb and four equivalent Nd atoms to form RbRb8Nd4 cuboctahedra that share corners with twelve equivalent RbRb8Nd4 cuboctahedra, edges with eight equivalent RbRb8Nd4 cuboctahedra, edges with eight equivalent NdRb12 cuboctahedra, faces with four equivalent NdRb12 cuboctahedra, and faces with ten equivalent RbRb8Nd4 cuboctahedra. All Rb–Rb bond lengths are 4.35 Å. All Rb–Nd bond lengths are 4.66 Å. Nd is bonded to twelve Rb atoms to form NdRb12 cuboctahedra that share corners with four equivalent NdRb12 cuboctahedra, edges with eight equivalent NdRb12 cuboctahedra, edges with sixteen equivalent RbRb8Nd4 cuboctahedra, faces with four equivalent NdRb12 cuboctahedra, and faces with eight equivalent RbRb8Nd4 cuboctahedra.