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DOE OSTI2020

Materials Data on Li2H2Pd by Materials Project

Li2PdH2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Pd and five equivalent H atoms. All Li–Pd bond lengths are 2.68 Å. There are one shorter (1.96 Å) and four longer (2.21 Å) Li–H bond lengths. Pd is bonded in a 2-coordinate geometry to eight equivalent Li and two equivalent H atoms. Both Pd–H bond lengths are 1.69 Å. H is bonded to five equivalent Li and one Pd atom to form a mixture of distorted edge and corner-sharing HLi5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiHPd by Materials Project

LiPdH crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a linear geometry to eight equivalent Pd and two equivalent H atoms. All Li–Pd bond lengths are 2.79 Å. Both Li–H bond lengths are 1.96 Å. Pd is bonded to eight equivalent Li and four equivalent H atoms to form a mixture of face, edge, and corner-sharing PdLi8H4 cuboctahedra. All Pd–H bond lengths are 1.99 Å. H is bonded in a distorted linear geometry to two equivalent Li and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗