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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfPbO3 by Materials Project

PbHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.08 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Pb–O bond lengths are 2.94 Å. O2- is bonded in a linear geometry to two equivalent Hf4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfPbO3 by Materials Project

PbHfO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Hf–O bond distances ranging from 2.05–2.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfPbO3 by Materials Project

PbHfO3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Hf–O bond distances ranging from 2.03–2.22 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Hf–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Hf4+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6PbO18 by Materials Project

Hf6PbO18 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Hf–O bond distances ranging from 2.04–2.11 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.07 Å) and four longer (2.08 Å) Hf–O bond lengths. Pb is bonded to twelve O atoms to form PbO12 cuboctahedra that share faces with eight HfO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.78–2.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the second O site, O is bonded in a linear geometry to two Hf and one Pb atom. In the third O site, O is bonded in a distorted linear geometry to two equivalent Hf and one Pb atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Hf and one Pb atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the seventh O site, O is bonded in a linear geometry to two Hf and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf8PbO24 by Materials Project

Hf8PbO24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Hf–O bond distances ranging from 2.03–2.12 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Hf–O bond distances ranging from 2.03–2.12 Å. Pb is bonded to twelve O atoms to form PbO12 cuboctahedra that share faces with eight HfO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.77–2.79 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the second O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the third O site, O is bonded in a distorted linear geometry to two Hf and one Pb atom. In the fourth O site, O is bonded in a distorted linear geometry to two equivalent Hf and one Pb atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Hf and one Pb atom. In the sixth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the eighth O site, O is bonded in a distorted linear geometry to two Hf and one Pb atom. In the ninth O site, O is bonded in a linear geometry to two Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfPbO3 by Materials Project

PbHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Hf–O bond lengths are 2.10 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗