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DOE OSTI2020

Materials Data on HfZrO4 by Materials Project

HfZrO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Zr–O bond distances ranging from 2.12–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfZrO4 by Materials Project

HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with eight equivalent ZrO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Hf–O bond lengths are 2.10 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight equivalent HfO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfZrO4 by Materials Project

HfZrO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Hf4+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.05 Å) and four longer (2.42 Å) Hf–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.13 Å) and four longer (2.35 Å) Zr–O bond lengths. O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗