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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi2Pd3S2 by Materials Project

Pd3Bi2S2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four equivalent Bi and two equivalent S atoms. There are two shorter (2.82 Å) and two longer (3.12 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.35 Å. Bi is bonded in a 3-coordinate geometry to six equivalent Pd and one S atom. The Bi–S bond length is 3.32 Å. S is bonded in a 3-coordinate geometry to three equivalent Pd and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3S2 by Materials Project

Pd3Bi2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.88 Å) and two longer (3.11 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.36 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. In the second Bi site, Bi is bonded to six equivalent Pd and two equivalent S atoms to form corner-sharing BiPd6S2 hexagonal bipyramids. Both Bi–S bond lengths are 2.97 Å. S is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pd and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3S2 by Materials Project

Pd3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.38 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are a spread of Pd–Bi bond distances ranging from 2.77–3.15 Å. Both Pd–S bond lengths are 2.36 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.85 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.37 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. S is bonded in a distorted T-shaped geometry to three Pd atoms.

36 MATERIALS SCIENCE↗