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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4PbO4 by Materials Project

Na4PbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent PbO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one PbO4 tetrahedra, corners with five NaO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two equivalent PbO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.65 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with three NaO4 tetrahedra, corners with three equivalent PbO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent PbO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.36 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with four NaO5 square pyramids, corners with eight NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.07–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Pb4+ atom to form ONa5Pb octahedra that share corners with two equivalent ONa5Pb octahedra, corners with six equivalent ONa3Pb tetrahedra, and edges with six ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–12°. In the second O2- site, O2- is bonded to five Na1+ and one Pb4+ atom to form ONa5Pb octahedra that share corners with two equivalent ONa5Pb octahedra, corners with two equivalent ONa3Pb tetrahedra, and edges with nine ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–22°. In the third O2- site, O2- is bonded to five Na1+ and one Pb4+ atom to form ONa5Pb octahedra that share corners with four ONa5Pb octahedra, corners with two equivalent ONa3Pb tetrahedra, and edges with eight ONa5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the fourth O2- site, O2- is bonded to three Na1+ and one Pb4+ atom to form ONa3Pb tetrahedra that share corners with ten ONa5Pb octahedra and an edgeedge with one ONa3Pb tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6PbO5 by Materials Project

Na6PbO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one PbO5 trigonal bipyramid, edges with two equivalent NaO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent PbO5 trigonal bipyramids. There are three shorter (2.48 Å) and two longer (2.52 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO5 trigonal bipyramids, corners with four equivalent PbO5 trigonal bipyramids, edges with two equivalent NaO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are two shorter (2.28 Å) and two longer (2.33 Å) Na–O bond lengths. Pb4+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with eight equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and edges with four equivalent NaO5 trigonal bipyramids. There are one shorter (2.15 Å) and four longer (2.21 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Pb4+ atom. In the second O2- site, O2- is bonded to six Na1+ and one Pb4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa6Pb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6PbO5 by Materials Project

Na6PbO5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent PbO5 square pyramids and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.30 Å) Na–O bond lengths. Pb4+ is bonded to five O2- atoms to form PbO5 square pyramids that share corners with eight equivalent NaO4 tetrahedra. There are one shorter (2.18 Å) and four longer (2.21 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Pb4+ atom to form a mixture of edge and corner-sharing ONa4Pb trigonal bipyramids. In the second O2- site, O2- is bonded to four equivalent Na1+ and one Pb4+ atom to form corner-sharing ONa4Pb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PbO3 by Materials Project

Na2PbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PbO6 octahedra, edges with four PbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Na–O bond distances ranging from 2.40–2.58 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six PbO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–O bond lengths are 2.44 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PbO6 octahedra, edges with four PbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.37 Å) and four longer (2.55 Å) Na–O bond lengths. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.24 Å) and two longer (2.25 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 six NaO6 octahedra, edges with three equivalent PbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.24 Å) and two longer (2.25 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Pb4+ atoms to form a mixture of edge and corner-sharing ONa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Na1+ and two Pb4+ atoms to form a mixture of edge and corner-sharing ONa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to four Na1+ and two Pb4+ atoms to form a mixture of edge and corner-sharing ONa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPbO3 by Materials Project

NaPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent PbO6 octahedra. All Na–O bond lengths are 3.04 Å. Pb is bonded to six equivalent O atoms to form PbO6 octahedra that share corners with six equivalent PbO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–O bond lengths are 2.15 Å. O is bonded in a linear geometry to four equivalent Na and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗