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DOE OSTI2020

Materials Data on Ba(SbPd)2 by Materials Project

BaPd2Sb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.71 Å. Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.71 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one Sb3- atom. The Sb–Sb bond length is 3.06 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaSb2Pd by Materials Project

BaPdSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.66–3.74 Å. Pd2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are one shorter (2.70 Å) and four longer (2.76 Å) Pd–Sb bond lengths. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 1-coordinate geometry to six equivalent Ba2+, one Pd2+, and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.96 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗