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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↗
DOE OSTI2020

Materials Data on Sr2HfO4 by Materials Project

Sr2HfO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.98 Å. Hf4+ is bonded to six O2- atoms to form edge-sharing HfO6 octahedra. There are two shorter (2.07 Å) and four longer (2.17 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2HfO4 by Materials Project

Sr2HfO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.87 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.07 Å) and two longer (2.12 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OSr5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–5°. 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 Sr3Hf2O7 by Materials Project

Sr3Hf2O7 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.65 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 0–22°. 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 five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Hf4+ atoms. In the third 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 Sr2HfO4 by Materials Project

Sr2HfO4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.25 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Hf–O bond distances ranging from 2.06–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five equivalent Sr2+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OSr4Hf2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Hf7O16 by Materials Project

Sr2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. There are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the third Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the fourth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2HfO4 by Materials Project

Sr2HfO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.92 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 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 five equivalent Sr2+ and one Hf4+ atom to form distorted OSr5Hf octahedra that share corners with seventeen OSr5Hf octahedra, edges with eight equivalent OSr5Hf octahedra, and faces with four equivalent OSr4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Hf4+ atoms to form distorted OSr4Hf2 octahedra that share corners with fourteen OSr5Hf octahedra, edges with two equivalent OSr4Hf2 octahedra, and faces with eight OSr5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Hf3O10 by Materials Project

Sr4Hf3O10 crystallizes in the orthorhombic Cmce 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 twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.02 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, 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 (2.10 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Hf–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles are 8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4HfO6 by Materials Project

Sr4HfO6 crystallizes in the trigonal R-3c 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 equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.50 Å. Hf4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Hf–O bond lengths are 2.12 Å. O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Hf2O7 by Materials Project

Sr3Hf2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with five equivalent HfO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Hf–O bond distances ranging from 2.07–2.09 Å. There are three 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 Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded to five equivalent Sr2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗