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DOE OSTI2020

Materials Data on Li3Pd by Materials Project

Li3Pd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Pd atoms. All Li–Li bond lengths are 2.68 Å. All Li–Pd bond lengths are 3.09 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Pd atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Pd4 tetrahedra. All Li–Pd bond lengths are 2.68 Å. Pd is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiPd by Materials Project

PdLi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Li–Pd bond lengths are 2.60 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiPd by Materials Project

PdLi is alpha-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to six equivalent Pd atoms. All Li–Pd bond lengths are 2.65 Å. Pd is bonded in a 12-coordinate geometry to six equivalent Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Pd by Materials Project

Li2Pd crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to five equivalent Li and six equivalent Pd atoms. There are three shorter (2.44 Å) and two longer (2.74 Å) Li–Li bond lengths. All Li–Pd bond lengths are 2.80 Å. Pd is bonded to twelve equivalent Li and two equivalent Pd atoms to form a mixture of distorted edge, face, and corner-sharing PdLi12Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗