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All sourcesNASA NTRSDOE OSTI
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 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 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↗