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DOE OSTI2020

Materials Data on Li6Hf2O7 by Materials Project

Li6Hf2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent HfO6 octahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent HfO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the third 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 1.93–2.62 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent HfO6 octahedra, an edgeedge with one HfO6 octahedra, edges with four equivalent LiO5 square pyramids, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Hf–O bond distances ranging from 2.02–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form OLi4Hf2 octahedra that share corners with six equivalent OLi5Hf octahedra and edges with ten OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 3–27°. In the third O2- site, O2- is bonded to five Li1+ and one Hf4+ atom to form a mixture of corner and edge-sharing OLi5Hf octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 3–27°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li6Hf2O7 by Materials Project

Li6Hf2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent HfO6 octahedra, corners with six LiO5 square pyramids, edges with three equivalent HfO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent HfO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with eleven LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Hf–O bond distances ranging from 2.03–2.15 Å. There are four 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 2–22°. 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 6–24°. In the third O2- site, O2- is bonded to five Li1+ and one Hf4+ atom to form a mixture of edge and corner-sharing OLi5Hf octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth 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 8–24°.

36 MATERIALS SCIENCE↗