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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2PbO4 by Materials Project

Ba2PbO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.12 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.20 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with seventeen OBa5Pb octahedra, edges with eight equivalent OBa5Pb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pb4+ atoms to form OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with two equivalent OBa4Pb2 octahedra, and faces with eight OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

36 MATERIALS SCIENCE↗
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 Ba3PbO by Materials Project

Ba3PbO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Pb and two equivalent O atoms. All Ba–Pb bond lengths are 3.93 Å. Both Ba–O bond lengths are 2.78 Å. Pb is bonded to twelve equivalent Ba atoms to form PbBa12 cuboctahedra that share corners with twelve equivalent PbBa12 cuboctahedra, faces with six equivalent PbBa12 cuboctahedra, and faces with eight equivalent OBa6 octahedra. O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and faces with eight equivalent PbBa12 cuboctahedra. 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 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↗
DOE OSTI2020

Materials Data on Ba4Pb3O10 by Materials Project

Ba4Pb3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.28 Å. There are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are four shorter (2.19 Å) and two longer (2.20 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with five PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Pb–O bond distances ranging from 2.18–2.20 Å. In the third Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with five PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Pb–O bond distances ranging from 2.18–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa4Pb2 octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa4Pb2 octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Pb4+ atoms. In the fourth O2- site, O2- is bonded to five Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with sixteen OBa4Pb2 octahedra, edges with eight OBa5Pb octahedra, and faces with four OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 11–55°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Pb4+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form distorted OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with three OBa4Pb2 octahedra, and faces with six OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the tenth O2- site, O2- is bonded to five Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with sixteen OBa4Pb2 octahedra, edges with eight OBa5Pb octahedra, and faces with four OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 11–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Pb17O24 by Materials Project

Ba7Pb17O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.23 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 2.49–3.08 Å. There are eleven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.21 Å) and one longer (2.24 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.21 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.24 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the eighth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.15 Å) and two longer (2.21 Å) Pb–O bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.17 Å) and two longer (2.23 Å) Pb–O bond lengths. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ba2+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPb3O4 by Materials Project

BaPb3O4 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.93 Å) and two longer (3.17 Å) Ba–O bond lengths. Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗