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DOE OSTI2020

Materials Data on Mg2H4Ru by Materials Project

Mg2RuH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 2-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.11–2.43 Å. Ru is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There is two shorter (1.67 Å) and two longer (1.70 Å) Ru–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Mg and one Ru atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ru square pyramids. In the second H site, H is bonded to four equivalent Mg and one Ru atom to form a mixture of distorted edge, face, and corner-sharing HMg4Ru square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg2H6Ru by Materials Project

Mg2RuH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with four equivalent RuH6 octahedra. All Mg–H bond lengths are 2.35 Å. Ru2+ is bonded to six equivalent H1- atoms to form RuH6 octahedra that share faces with eight equivalent MgH12 cuboctahedra. All Ru–H bond lengths are 1.68 Å. H1- is bonded to four equivalent Mg2+ and one Ru2+ atom to form a mixture of edge, corner, and face-sharing HMg4Ru square pyramids.

36 MATERIALS SCIENCE↗