Materials Data on BiPd2Pb by Materials Project

Abstract

Pd2PbBi crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two Pd, four Pb, and three equivalent Bi atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Pd–Pd bond lengths. There are two shorter (2.94 Å) and two longer (2.96 Å) Pd–Pb bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.97–3.04 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. The Pd–Pd bond length is 3.00 Å. There are two shorter (2.90 Å) and one longer (3.14 Å) Pd–Pb bond lengths. There are two shorter (2.92 Å) and two longer (3.01 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. There are a spread of Pd–Pb bond distances ranging from 2.94–3.33 Å. There are two shorter (2.91 Å) and two longer (3.00 Å) Pd–Bi bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the second Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. Bi is bonded in a 7-coordinate geometry to seven Pd atoms.