Materials Data on In4Pd17Se4 by Materials Project

Abstract

Pd17In4Se4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to one Pd, three equivalent In, and one Se atom. The Pd–Pd bond length is 2.92 Å. There are two shorter (2.85 Å) and one longer (2.96 Å) Pd–In bond lengths. The Pd–Se bond length is 2.46 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent In, and two equivalent Se atoms. Both Pd–Pd bond lengths are 2.85 Å. Both Pd–In bond lengths are 2.85 Å. Both Pd–Se bond lengths are 2.56 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to one Pd, two equivalent In, and three equivalent Se atoms. The Pd–Pd bond length is 2.92 Å. Both Pd–In bond lengths are 2.90 Å. There are one shorter (2.61 Å) and two longer (2.78 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share a cornercorner with one InPd12 cuboctahedra, corners with two equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with seven PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. There are two shorter (2.86 Å) and two longer (2.89 Å) Pd–In bond lengths. In the fifth Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share edges with eight equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with ten PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.90 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share a cornercorner with one PdIn4Pd8 cuboctahedra, corners with five equivalent InPd12 cuboctahedra, edges with two equivalent InPd12 cuboctahedra, edges with six PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with five PdIn4Pd8 cuboctahedra. Se is bonded in a 6-coordinate geometry to six Pd atoms.