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DOE OSTI2020

Materials Data on Pd3S by Materials Project

Pd3S crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a bent 150 degrees geometry to two equivalent S atoms. There are one shorter (2.36 Å) and one longer (2.43 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a linear geometry to two equivalent S atoms. Both Pd–S bond lengths are 2.32 Å. S is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pd3S by Materials Project

Pd3S is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Pd and four equivalent S atoms. All Pd–Pd bond lengths are 2.71 Å. All Pd–S bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent S atoms. All Pd–S bond lengths are 3.13 Å. S is bonded in a body-centered cubic geometry to fourteen Pd atoms.

36 MATERIALS SCIENCE↗