Pd5InSe crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to eight equivalent Pd(2) and four equivalent In(1) atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent Pd(1)In4Pd8 cuboctahedra, faces with four equivalent Pd(1)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to two equivalent Pd(1), two equivalent In(1), and two equivalent Se(1) atoms. In(1) is bonded to four equivalent Pd(1) and eight equivalent Pd(2) atoms to form InPd12 cuboctahedra that share corners with four equivalent In(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(2) atoms.
Pd5InSe crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to eight equivalent Pd(2) and four equivalent In(1) atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent Pd(1)In4Pd8 cuboctahedra, faces with four equivalent Pd(1)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. All Pd(1)-Pd(2) bond lengths are 2.83 Å. All Pd(1)-In(1) bond lengths are 2.87 Å. In the second Pd site, Pd(2) is bonded in a 4-coordinate geometry to two equivalent Pd(1), two equivalent In(1), and two equivalent Se(1) atoms. Both Pd(2)-In(1) bond lengths are 2.83 Å. Both Pd(2)-Se(1) bond lengths are 2.56 Å. In(1) is bonded to four equivalent Pd(1) and eight equivalent Pd(2) atoms to form InPd12 cuboctahedra that share corners with four equivalent In(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)In4Pd8 cuboctahedra, and faces with four equivalent In(1)Pd12 cuboctahedra. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(2) atoms.