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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaPbO3 by Materials Project

CaPbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.99 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Pb–O bond distances ranging from 2.20–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pb4+ atoms to form distorted corner-sharing OCa2Pb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3PbO by Materials Project

Ca3PbO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Pb and two equivalent O atoms. All Ca–Pb bond lengths are 3.45 Å. Both Ca–O bond lengths are 2.44 Å. Pb is bonded to twelve equivalent Ca atoms to form PbCa12 cuboctahedra that share corners with twelve equivalent PbCa12 cuboctahedra, faces with six equivalent PbCa12 cuboctahedra, and faces with eight equivalent OCa6 octahedra. O is bonded to six equivalent Ca atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and faces with eight equivalent PbCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2PbO4 by Materials Project

Ca2PbO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.16 Å) and four longer (2.28 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Pb4+ atoms to form a mixture of distorted edge and corner-sharing OCa3Pb2 trigonal bipyramids. In the second O2- site, O2- is bonded to four equivalent Ca2+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OCa4Pb trigonal bipyramids.

36 MATERIALS SCIENCE↗