Pd6SbSe crystallizes in the trigonal R-3m space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 14-coordinate geometry to four equivalent Pd(2), four equivalent Pd(3), three equivalent Sb(1), and three equivalent Se(1) atoms. In the second Pd site, Pd(2) is bonded in a 8-coordinate geometry to four equivalent Pd(1), three equivalent Sb(1), and one Se(1) atom. In the third Pd site, Pd(3) is bonded in a 8-coordinate geometry to four equivalent Pd(1), one Sb(1), and three equivalent Se(1) atoms. Sb(1) is bonded in a distorted body-centered cubic geometry to two equivalent Pd(3), six equivalent Pd(1), and six equivalent Pd(2) atoms. Se(1) is bonded in a body-centered cubic geometry to two equivalent Pd(2), six equivalent Pd(1), and six equivalent Pd(3) atoms.
Pd6SbSe crystallizes in the trigonal R-3m space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 14-coordinate geometry to four equivalent Pd(2), four equivalent Pd(3), three equivalent Sb(1), and three equivalent Se(1) atoms. There are three shorter (2.76 Å) and one longer (2.78 Å) Pd(1)-Pd(2) bond length. There is one shorter (2.78 Å) and three longer (2.80 Å) Pd(1)-Pd(3) bond lengths. All Pd(1)-Sb(1) bond lengths are 3.19 Å. All Pd(1)-Se(1) bond lengths are 3.23 Å. In the second Pd site, Pd(2) is bonded in a 8-coordinate geometry to four equivalent Pd(1), three equivalent Sb(1), and one Se(1) atom. All Pd(2)-Sb(1) bond lengths are 2.79 Å. The Pd(2)-Se(1) bond length is 2.75 Å. In the third Pd site, Pd(3) is bonded in a 8-coordinate geometry to four equivalent Pd(1), one Sb(1), and three equivalent Se(1) atoms. The Pd(3)-Sb(1) bond length is 2.80 Å. All Pd(3)-Se(1) bond lengths are 2.77 Å. Sb(1) is bonded in a distorted body-centered cubic geometry to two equivalent Pd(3), six equivalent Pd(1), and six equivalent Pd(2) atoms. Se(1) is bonded in a body-centered cubic geometry to two equivalent Pd(2), six equivalent Pd(1), and six equivalent Pd(3) atoms.