Materials Data on Nd2In8Pd by Materials Project

Abstract

Nd2PdIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve In atoms to form NdIn12 cuboctahedra that share corners with eight equivalent NdIn12 cuboctahedra, edges with twelve InNd4In8 cuboctahedra, faces with five equivalent NdIn12 cuboctahedra, and faces with eight InNd4In8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.35 Å) Nd–In bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pd–In bond lengths are 2.82 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Nd, two equivalent Pd, and two equivalent In atoms. Both In–In bond lengths are 3.30 Å. In the second In site, In is bonded to four equivalent Nd and eight In atoms to form distorted InNd4In8 cuboctahedra that share corners with eight equivalent InNd4In8 cuboctahedra, edges with four equivalent NdIn12 cuboctahedra, edges with eight equivalent InNd4In8 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with nine InNd4In8 cuboctahedra. All In–In bond lengths are 3.36 Å. In the third In site, In is bonded to four equivalent Nd and eight In atoms to form distorted InNd4In8 cuboctahedra that share corners with four equivalent InNd4In8 cuboctahedra, edges with eight equivalent NdIn12 cuboctahedra, edges with eight equivalent InNd4In8 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with twelve InNd4In8 cuboctahedra. All In–In bond lengths are 3.35 Å.