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DOE OSTI2020

Materials Data on SrHfO3 by Materials Project

SrHfO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.05 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Hf–O bond distances ranging from 2.04–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfO3 by Materials Project

SrHfO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.53 Å) and four longer (2.65 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfO3 by Materials Project

SrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.91 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfO3 by Materials Project

SrHfO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.89 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are two shorter (2.08 Å) and four longer (2.09 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfO3 by Materials Project

SrHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Sr–O bond lengths are 2.93 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfO3 by Materials Project

SrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.71–3.12 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. All Hf–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHfO3 by Materials Project

SrHfO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.89 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.89 Å) Sr–O bond lengths. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗