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DOE OSTI2020

Materials Data on CaPd5 by Materials Project

CaPd5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.09 Å) and twelve longer (3.49 Å) Ca–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ca and six equivalent Pd atoms. All Pd–Pd bond lengths are 2.73 Å. In the second Pd site, Pd is bonded to four equivalent Ca and eight Pd atoms to form a mixture of face, edge, and corner-sharing PdCa4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaPd by Materials Project

CaPd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.06 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaPd2 by Materials Project

CaPd2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Pd atoms. All Ca–Pd bond lengths are 3.21 Å. Pd is bonded to six equivalent Ca and six equivalent Pd atoms to form a mixture of edge, corner, and face-sharing PdCa6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3Pd by Materials Project

Ca3Pd is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.42 Å. In the second Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. There are one shorter (2.89 Å) and one longer (2.99 Å) Ca–Pd bond lengths. Pd is bonded in a 6-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗