Materials Data on In2Pd8Se by Materials Project

Abstract

Pd8In2Se crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with twelve PdIn4Pd8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.88 Å) Pd–Pd bond lengths. All Pd–In bond lengths are 2.84 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 2.86 Å. Both Pd–In bond lengths are 2.87 Å. Both Pd–Se bond lengths are 2.57 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with eight equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, edges with eight equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with nine PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.88 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with eight equivalent InPd12 cuboctahedra, edges with twelve PdIn4Pd8 cuboctahedra, faces with five equivalent InPd12 cuboctahedra, and faces with eight PdIn4Pd8 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.