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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCeO3 by Materials Project

BaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.26 Å) and four longer (2.27 Å) Ce–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 Ba2+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCeO3 by Materials Project

BaCeO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are four shorter (2.26 Å) and two longer (2.27 Å) Ce–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 Ba2+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCeO3 by Materials Project

BaCeO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.73 Å) and six longer (3.16 Å) Ba–O bond lengths. Ce4+ is bonded to six equivalent O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ce–O bond lengths are 2.26 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ce2O7 by Materials Project

Ba4Ce2O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.26 Å. Ce3+ is bonded to five O2- atoms to form corner-sharing CeO5 square pyramids. There are a spread of Ce–O bond distances ranging from 2.21–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Ce3+ atom to form distorted OBa5Ce octahedra that share corners with eight OBa5Ce octahedra, corners with three equivalent OBa2Ce2 tetrahedra, edges with eight equivalent OBa5Ce octahedra, edges with two equivalent OBa2Ce2 tetrahedra, and a faceface with one OBa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 4–62°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ce3+ atoms to form distorted OBa4Ce2 octahedra that share corners with twelve equivalent OBa5Ce octahedra, corners with four equivalent OBa2Ce2 tetrahedra, edges with two equivalent OBa2Ce2 tetrahedra, and faces with four equivalent OBa5Ce octahedra. The corner-sharing octahedra tilt angles range from 40–62°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ce3+ atoms to form distorted OBa2Ce2 tetrahedra that share corners with eight OBa5Ce octahedra, corners with two equivalent OBa2Ce2 tetrahedra, and edges with five OBa5Ce octahedra. The corner-sharing octahedra tilt angles range from 18–75°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCe2O4 by Materials Project

BaCe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.06 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ce–O bond distances ranging from 2.34–2.47 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Ce–O bond distances ranging from 2.36–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ce3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Ce3+ atoms to form edge-sharing OBa2Ce3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ce3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗