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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrPbO3 by Materials Project

PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPbO3 by Materials Project

PbZrO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There are a spread of Zr–O bond distances ranging from 2.08–2.23 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 2.52–3.04 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 2.45–2.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPbO3 by Materials Project

PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Zr–O bond distances ranging from 2.05–2.30 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Zr–O bond distances ranging from 2.04–2.29 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.07 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 2.35–2.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPbO3 by Materials Project

PbZrO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Zr–O bond lengths are 2.14 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Zr–O bond lengths are 2.14 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.96 Å. In the second 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 2.54–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPbO3 by Materials Project

PbZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.10 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 ZrO6 octahedra. All Pb–O bond lengths are 2.98 Å. O2- is bonded in a linear geometry to two equivalent Zr4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗