Materials Data on Hf2Sb3Pd by Materials Project

Abstract

Hf2PdSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to two equivalent Pd and seven Sb atoms. Both Hf–Pd bond lengths are 2.99 Å. There are a spread of Hf–Sb bond distances ranging from 2.98–3.07 Å. Pd is bonded to four equivalent Hf and four equivalent Sb atoms to form distorted PdHf4Sb4 hexagonal bipyramids that share corners with four equivalent PdHf4Sb4 hexagonal bipyramids, edges with four equivalent SbHf4Pd4 hexagonal bipyramids, and faces with four equivalent PdHf4Sb4 hexagonal bipyramids. All Pd–Sb bond lengths are 2.79 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five equivalent Hf atoms. In the second Sb site, Sb is bonded to four equivalent Hf and four equivalent Pd atoms to form distorted SbHf4Pd4 hexagonal bipyramids that share corners with four equivalent SbHf4Pd4 hexagonal bipyramids, edges with four equivalent PdHf4Sb4 hexagonal bipyramids, and faces with four equivalent SbHf4Pd4 hexagonal bipyramids.