Materials Data on InPd5Se by Materials Project

Abstract

Pd5InSe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. All Pd–In bond lengths are 2.90 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–In bond lengths are 2.86 Å. Both Pd–Se bond lengths are 2.57 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, faces with four equivalent PdIn4Pd8 cuboctahedra, and faces with four equivalent InPd12 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.