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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2CeO4 by Materials Project

Sr2CeO4 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 2.52–3.09 Å. Ce4+ is bonded to six O2- atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.21 Å) and four longer (2.33 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OSr4Ce trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCeO3 by Materials Project

SrCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.10 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ce–O bond distances ranging from 2.25–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ce4+ atoms to form distorted corner-sharing OSr2Ce2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCe2O4 by Materials Project

SrCe2O4 crystallizes in the orthorhombic Pna2_1 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 2.68–3.06 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Ce–O bond distances ranging from 2.36–2.47 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.29–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ce3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ce3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ce3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OSr2Ce3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ce3+ atoms.

36 MATERIALS SCIENCE↗