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DOE OSTI2020

Materials Data on BaPbO3 by Materials Project

BaPbO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.37 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. All Pb–O bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Pb4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Pb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPbO3 by Materials Project

BaPbO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (3.05 Å) Ba–O bond lengths. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are four shorter (2.21 Å) and two longer (2.22 Å) Pb–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 Pb4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPbO3 by Materials Project

BaPbO3 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 PbO6 octahedra. All Ba–O bond lengths are 3.08 Å. Pb4+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with six equivalent PbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–O bond lengths are 2.18 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Pb4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPbO3 by Materials Project

BaPbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. All Pb–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPbO3 by Materials Project

BaPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lead molecule and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.34 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗