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DOE OSTI2020

Materials Data on PdPb2 by Materials Project

Pb2Pd is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pd is bonded in a 10-coordinate geometry to two equivalent Pd and eight equivalent Pb atoms. Both Pd–Pd bond lengths are 2.96 Å. All Pd–Pb bond lengths are 3.02 Å. Pb is bonded in a 7-coordinate geometry to four equivalent Pd and three equivalent Pb atoms. There are one shorter (3.25 Å) and two longer (3.43 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd3Pb by Materials Project

Pd3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with twelve equivalent PdPd8Pb4 cuboctahedra, edges with eight equivalent PbPd12 cuboctahedra, edges with sixteen equivalent PdPd8Pb4 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with fourteen equivalent PdPd8Pb4 cuboctahedra. All Pd–Pd bond lengths are 2.91 Å. All Pd–Pb bond lengths are 2.91 Å. Pb is bonded to twelve equivalent Pd atoms to form PbPd12 cuboctahedra that share corners with twelve equivalent PbPd12 cuboctahedra, edges with twenty-four equivalent PdPd8Pb4 cuboctahedra, faces with six equivalent PbPd12 cuboctahedra, and faces with twelve equivalent PdPd8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd13Pb9 by Materials Project

Pd13Pb9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.12 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–2.99 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.12 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–3.28 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.77–3.02 Å. In the fourth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Pb atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.76–3.00 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Pb atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.77–2.99 Å. In the sixth Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted corner and face-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pb bond distances ranging from 2.88–3.13 Å. In the seventh Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted corner and face-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pb bond distances ranging from 2.88–3.11 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the fifth Pb site, Pb is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPb3 by Materials Project

PdPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Pb atoms to form PdPb12 cuboctahedra that share corners with four equivalent PdPb12 cuboctahedra, corners with eight equivalent PbPd4Pb8 cuboctahedra, edges with eight equivalent PdPb12 cuboctahedra, edges with sixteen equivalent PbPd4Pb8 cuboctahedra, faces with four equivalent PdPb12 cuboctahedra, and faces with fourteen PbPd4Pb8 cuboctahedra. There are eight shorter (3.32 Å) and four longer (3.40 Å) Pd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Pd and eight equivalent Pb atoms to form PbPd4Pb8 cuboctahedra that share corners with four equivalent PbPd4Pb8 cuboctahedra, corners with eight equivalent PdPb12 cuboctahedra, edges with twenty-four PbPd4Pb8 cuboctahedra, faces with six equivalent PdPb12 cuboctahedra, and faces with twelve PbPd4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.32 Å. In the second Pb site, Pb is bonded to four equivalent Pd and eight Pb atoms to form PbPd4Pb8 cuboctahedra that share corners with twelve equivalent PbPd4Pb8 cuboctahedra, edges with eight equivalent PdPb12 cuboctahedra, edges with sixteen PbPd4Pb8 cuboctahedra, faces with four equivalent PdPb12 cuboctahedra, and faces with fourteen PbPd4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd5Pb3 by Materials Project

Pb3Pd5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted face, edge, and corner-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.89–3.02 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.31 Å. In the second Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted face, edge, and corner-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.85–3.06 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–3.22 Å. In the third Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted face, edge, and corner-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.97–3.07 Å. There are a spread of Pd–Pb bond distances ranging from 2.87–3.41 Å. In the fourth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.79–2.95 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.79–2.92 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to nine Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Pb site, Pb is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗