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DOE OSTI2020

Materials Data on Pd3(PbS)2 by Materials Project

Pd3(PbS)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four equivalent Pb and two equivalent S atoms. There are two shorter (2.89 Å) and two longer (3.14 Å) Pd–Pb bond lengths. Both Pd–S bond lengths are 2.34 Å. Pb is bonded in a 7-coordinate geometry to six equivalent Pd and one S atom. The Pb–S bond length is 3.27 Å. S is bonded in a 3-coordinate geometry to three equivalent Pd and one Pb atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pd3(PbS)2 by Materials Project

Pd3(PbS)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.93 Å) and two longer (3.04 Å) Pd–Pb bond lengths. Both Pd–S bond lengths are 2.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Pd and two equivalent S atoms to form corner-sharing PbPd6S2 hexagonal bipyramids. Both Pb–S bond lengths are 3.11 Å. In the second Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Pd atoms. S is bonded in a 4-coordinate geometry to three equivalent Pd and one Pb atom.

36 MATERIALS SCIENCE↗