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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 Ba(SbPd)2 by Materials Project

BaPd2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.64 Å) and four longer (3.68 Å) Ba–Sb bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.76 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. All Pd–Sb bond lengths are 2.75 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Pd2+ atoms.

36 MATERIALS SCIENCE↗