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DOE OSTI2020

Materials Data on BaPdS2 by Materials Project

BaPdS2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.45 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.39 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form a mixture of distorted face, edge, and corner-sharing SBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaPdS2 by Materials Project

BaPdS2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.25 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.42 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing SBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗