Materials Data on Tb3(SbPd2)4 by Materials Project

Abstract

Tb3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.24 Å) Tb–Pd bond lengths. There are one shorter (2.99 Å) and four longer (3.34 Å) Tb–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Tb and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tb and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.93 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Tb and eight Pd atoms to form SbTb4Pd8 cuboctahedra that share corners with four equivalent SbTb4Pd8 cuboctahedra, edges with two equivalent SbTb6 octahedra, and faces with eight equivalent SbTb4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tb atoms to form edge-sharing SbTb6 octahedra.