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All sourcesNASA NTRSDOE OSTI
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 Li3HfO3 by Materials Project

Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Hf is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Li and two equivalent Hf atoms. In the second O site, O is bonded to four Li and one Hf atom to form a mixture of edge and corner-sharing OLi4Hf trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8HfO6 by Materials Project

Li8HfO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent HfO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent HfO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (1.97 Å) and one longer (2.12 Å) Li–O bond lengths. Hf4+ is bonded to four O2- atoms to form HfO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.98 Å) Hf–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form corner-sharing OLi4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Hf4+ atom.

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↗
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 Li2HfO3 by Materials Project

Li2HfO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent HfO6 octahedra, corners with six equivalent LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with three equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 20–78°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with two equivalent HfO6 octahedra, and edges with eight equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.10 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Hf4+ atoms to form distorted OLi3Hf2 square pyramids that share corners with two equivalent OLi4Hf2 octahedra, corners with six equivalent OLi3Hf2 square pyramids, edges with four equivalent OLi4Hf2 octahedra, and edges with three equivalent OLi3Hf2 square pyramids. The corner-sharing octahedra tilt angles range from 17–75°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Hf4+ atoms to form OLi4Hf2 octahedra that share corners with two equivalent OLi4Hf2 octahedra, corners with four equivalent OLi3Hf2 square pyramids, edges with two equivalent OLi4Hf2 octahedra, and edges with eight equivalent OLi3Hf2 square pyramids. The corner-sharing octahedral tilt angles are 0°.

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↗
DOE OSTI2020

Materials Data on Li2Hf2O5 by Materials Project

Li2Hf2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.52 Å. Hf4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. 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 in a square co-planar geometry to two equivalent Li1+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Hf4+ atoms to form distorted OLiHf3 trigonal pyramids that share a cornercorner with one OLi4Hf2 octahedra, corners with four equivalent OLiHf3 trigonal pyramids, edges with two equivalent OLi4Hf2 octahedra, and an edgeedge with one OLiHf3 trigonal pyramid. The corner-sharing octahedral tilt angles are 84°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Hf4+ atoms to form distorted OLi4Hf2 octahedra that share corners with two equivalent OLiHf3 trigonal pyramids, edges with two equivalent OLi4Hf2 octahedra, and edges with four equivalent OLiHf3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗