Pd8In2Se crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to four equivalent Pd(1), four equivalent Pd(3), and four equivalent In(1) atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent Pd(1)In4Pd8 cuboctahedra; edges with eight equivalent Pd(3)In4Pd8 cuboctahedra; edges with eight equivalent In(1)Pd12 cuboctahedra; faces with four equivalent Pd(3)In4Pd8 cuboctahedra; faces with four equivalent In(1)Pd12 cuboctahedra; and faces with eight Pd(1,1)In4Pd8 cuboctahedra. In the second Pd site, Pd(1) is bonded to four equivalent Pd(1), four equivalent Pd(3), and four equivalent In(1) atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent Pd(1)In4Pd8 cuboctahedra; edges with eight equivalent Pd(3)In4Pd8 cuboctahedra; edges with eight equivalent In(1)Pd12 cuboctahedra; faces with four equivalent Pd(3)In4Pd8 cuboctahedra; faces with four equivalent In(1)Pd12 cuboctahedra; and faces with eight Pd(1,1)In4Pd8 cuboctahedra. In the third Pd site, Pd(2) is bonded in a 4-coordinate geometry to two equivalent Pd(3), two equivalent In(1), and two equivalent Se(1) atoms. In the fourth Pd site, Pd(3) is bonded to four Pd(1,1); four equivalent Pd(2); and four equivalent In(1) atoms to form PdIn4Pd8 cuboctahedra that share corners with eight equivalent Pd(3)In4Pd8 cuboctahedra; edges with four equivalent In(1)Pd12 cuboctahedra; edges with eight Pd(1,1)In4Pd8 cuboctahedra; faces with four Pd(1,1)In4Pd8 cuboctahedra; faces with four equivalent In(1)Pd12 cuboctahedra; and faces with five equivalent Pd(3)In4Pd8 cuboctahedra. In(1) is bonded to four Pd(1,1); four equivalent Pd(2); and four equivalent Pd(3) atoms to form InPd12 cuboctahedra that share corners with eight equivalent In(1)Pd12 cuboctahedra; edges with four equivalent Pd(3)In4Pd8 cuboctahedra; edges with eight Pd(1,1)In4Pd8 cuboctahedra; faces with four Pd(1,1)In4Pd8 cuboctahedra; faces with four equivalent Pd(3)In4Pd8 cuboctahedra; and faces with five equivalent In(1)Pd12 cuboctahedra. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(2) atoms.
Pd8In2Se crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to four equivalent Pd(1), four equivalent Pd(3), and four equivalent In(1) atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent Pd(1)In4Pd8 cuboctahedra; edges with eight equivalent Pd(3)In4Pd8 cuboctahedra; edges with eight equivalent In(1)Pd12 cuboctahedra; faces with four equivalent Pd(3)In4Pd8 cuboctahedra; faces with four equivalent In(1)Pd12 cuboctahedra; and faces with eight Pd(1,1)In4Pd8 cuboctahedra. All Pd(1)-Pd(1) bond lengths are 2.85 Å. All Pd(1)-Pd(3) bond lengths are 2.83 Å. All Pd(1)-In(1) bond lengths are 2.81 Å. In the second Pd site, Pd(1) is bonded to four equivalent Pd(1), four equivalent Pd(3), and four equivalent In(1) atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with four equivalent Pd(1)In4Pd8 cuboctahedra; edges with eight equivalent Pd(3)In4Pd8 cuboctahedra; edges with eight equivalent In(1)Pd12 cuboctahedra; faces with four equivalent Pd(3)In4Pd8 cuboctahedra; faces with four equivalent In(1)Pd12 cuboctahedra; and faces with eight Pd(1,1)In4Pd8 cuboctahedra. All Pd(1)-Pd(3) bond lengths are 2.83 Å. All Pd(1)-In(1) bond lengths are 2.81 Å. In the third Pd site, Pd(2) is bonded in a 4-coordinate geometry to two equivalent Pd(3), two equivalent In(1), and two equivalent Se(1) atoms. Both Pd(2)-Pd(3) bond lengths are 2.83 Å. Both Pd(2)-In(1) bond lengths are 2.85 Å. Both Pd(2)-Se(1) bond lengths are 2.55 Å. In the fourth Pd site, Pd(3) is bonded to four Pd(1,1); four equivalent Pd(2); and four equivalent In(1) atoms to form PdIn4Pd8 cuboctahedra that share corners with eight equivalent Pd(3)In4Pd8 cuboctahedra; edges with four equivalent In(1)Pd12 cuboctahedra; edges with eight Pd(1,1)In4Pd8 cuboctahedra; faces with four Pd(1,1)In4Pd8 cuboctahedra; faces with four equivalent In(1)Pd12 cuboctahedra; and faces with five equivalent Pd(3)In4Pd8 cuboctahedra. All Pd(3)-In(1) bond lengths are 2.85 Å. In(1) is bonded to four Pd(1,1); four equivalent Pd(2); and four equivalent Pd(3) atoms to form InPd12 cuboctahedra that share corners with eight equivalent In(1)Pd12 cuboctahedra; edges with four equivalent Pd(3)In4Pd8 cuboctahedra; edges with eight Pd(1,1)In4Pd8 cuboctahedra; faces with four Pd(1,1)In4Pd8 cuboctahedra; faces with four equivalent Pd(3)In4Pd8 cuboctahedra; and faces with five equivalent In(1)Pd12 cuboctahedra. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(2) atoms.