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DOE OSTI2020

Materials Data on Li8HfO6 by Materials Project

Li8HfO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one HfO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent HfO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.42 Å) Li–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Hf–O bond lengths are 2.12 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2HfO3 by Materials Project

Li2HfO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent HfO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.05–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent HfO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Hf–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Hf2O5 by Materials Project

Li2Hf2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 1.92–2.47 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 1.97–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLi4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the fifth O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLi4Hf trigonal bipyramids.

36 MATERIALS SCIENCE↗