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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 BaCeO3 by Materials Project

BaCeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CeO6 octahedra. All Ba–O bond lengths are 3.16 Å. Ce4+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent CeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.24 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗