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DOE OSTI2020

Materials Data on Li4H5Rh by Materials Project

Li4RhH5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to five H atoms to form distorted LiH5 trigonal bipyramids that share corners with two equivalent RhH6 octahedra, corners with five LiH5 trigonal bipyramids, edges with two equivalent RhH6 octahedra, and edges with five LiH5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Li–H bond distances ranging from 1.90–2.14 Å. In the second Li site, Li is bonded to five H atoms to form LiH5 trigonal bipyramids that share corners with two equivalent RhH6 octahedra, corners with five LiH5 trigonal bipyramids, edges with two equivalent RhH6 octahedra, and edges with five LiH5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–H bond distances ranging from 1.94–2.11 Å. Rh is bonded to six H atoms to form RhH6 octahedra that share corners with two equivalent RhH6 octahedra, corners with eight LiH5 trigonal bipyramids, and edges with eight LiH5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Rh–H bond distances ranging from 1.75–1.95 Å. There are three inequivalent H sites. In the first H site, H is bonded to four Li and two equivalent Rh atoms to form distorted HLi4Rh2 octahedra that share corners with two equivalent HLi4Rh2 octahedra, corners with eight HLi4Rh trigonal bipyramids, and edges with eight HLi4Rh trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the second H site, H is bonded to four Li and one Rh atom to form distorted HLi4Rh trigonal bipyramids that share corners with two equivalent HLi4Rh2 octahedra, corners with five HLi4Rh trigonal bipyramids, edges with two equivalent HLi4Rh2 octahedra, and edges with five HLi4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–63°. In the third H site, H is bonded to four Li and one Rh atom to form HLi4Rh trigonal bipyramids that share corners with two equivalent HLi4Rh2 octahedra, corners with five HLi4Rh trigonal bipyramids, edges with two equivalent HLi4Rh2 octahedra, and edges with five HLi4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–56°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4H4Rh by Materials Project

Li4RhH4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four equivalent H atoms. There are a spread of Li–H bond distances ranging from 1.95–2.06 Å. Rh is bonded in a square co-planar geometry to four equivalent H atoms. All Rh–H bond lengths are 1.72 Å. H is bonded to four equivalent Li and one Rh atom to form a mixture of distorted corner and edge-sharing HLi4Rh square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3H4Rh by Materials Project

Li3RhH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five H atoms. There are a spread of Li–H bond distances ranging from 1.92–2.23 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There are two shorter (2.00 Å) and four longer (2.25 Å) Li–H bond lengths. Rh is bonded in a distorted square co-planar geometry to four H atoms. All Rh–H bond lengths are 1.68 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to four Li and one Rh atom. In the second H site, H is bonded to four Li and one Rh atom to form a mixture of distorted corner and edge-sharing HLi4Rh square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3H6Rh by Materials Project

Li3RhH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 2.04–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.86–2.27 Å. Rh3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Rh–H bond distances ranging from 1.64–1.67 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Rh3+ atom. In the second H1- site, H1- is bonded in a 4-coordinate geometry to three Li1+ and one Rh3+ atom. In the third H1- site, H1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Rh3+ atom. In the fourth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Rh3+ atom.

36 MATERIALS SCIENCE↗