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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 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↗
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 Ba2Ce2O5 by Materials Project

Ba2Ce2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. Ce3+ is bonded to five O2- atoms to form corner-sharing CeO5 trigonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.21–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ce3+ atoms to form distorted OBa4Ce2 octahedra that share corners with eight equivalent OBa2Ce2 tetrahedra, edges with two equivalent OBa4Ce2 octahedra, and edges with two equivalent OBa2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ce3+ atoms to form distorted OBa2Ce2 tetrahedra that share corners with four equivalent OBa4Ce2 octahedra, corners with four equivalent OBa2Ce2 tetrahedra, and an edgeedge with one OBa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 10–69°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ce2O7 by Materials Project

Ba4Ce2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with five CeO4 trigonal pyramids, edges with two equivalent BaO6 octahedra, and an edgeedge with one CeO4 trigonal pyramid. There are a spread of Ba–O bond distances ranging from 2.64–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.47 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to four O2- atoms to form CeO4 trigonal pyramids that share corners with four equivalent BaO6 octahedra and a cornercorner with one CeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–90°. There are a spread of Ce–O bond distances ranging from 2.13–2.35 Å. In the second Ce3+ site, Ce3+ is bonded to four O2- atoms to form CeO4 trigonal pyramids that share a cornercorner with one BaO6 octahedra, a cornercorner with one CeO5 trigonal bipyramid, a cornercorner with one CeO4 trigonal pyramid, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ce–O bond distances ranging from 2.15–2.34 Å. In the third Ce3+ site, Ce3+ is bonded to five O2- atoms to form CeO5 trigonal bipyramids that share a cornercorner with one CeO5 trigonal bipyramid and a cornercorner with one CeO4 trigonal pyramid. There are a spread of Ce–O bond distances ranging from 2.18–2.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ce3+ atoms. In the second O2- site, O2- is bonded to three Ba2+ and one Ce3+ atom to form a mixture of distorted corner and edge-sharing OBa3Ce tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ce3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Ce3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ce3+ atoms. In the sixth O2- site, O2- is bonded to three Ba2+ and one Ce3+ atom to form distorted OBa3Ce trigonal pyramids that share corners with two equivalent OBa4Ce2 octahedra, corners with two equivalent OBa3Ce tetrahedra, corners with two equivalent OBa3Ce trigonal pyramids, and an edgeedge with one OBa3Ce tetrahedra. The corner-sharing octahedra tilt angles range from 40–76°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ce3+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two Ce3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ce2 octahedra. In the ninth O2- site, O2- is bonded to three Ba2+ and one Ce3+ atom to form distorted OBa3Ce tetrahedra that share corners with two equivalent OBa3Ce tetrahedra and edges with two equivalent OBa4Ce2 octahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ce3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ce3+ atom.

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↗
DOE OSTI2020

Materials Data on Ba3Ce2O6 by Materials Project

Ba3Ce2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.96 Å. Ce3+ is bonded to five O2- atoms to form corner-sharing CeO5 square pyramids. There are one shorter (2.22 Å) and four longer (2.28 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Ba2+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗