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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4PbO4 by Materials Project

Li4O4Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PbO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There are two shorter (2.10 Å) and two longer (2.11 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Pb4+ atom to form corner-sharing OLi4Pb trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PbO3 by Materials Project

Li2PbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent PbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 2.22–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent PbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 2.17–2.33 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–O bond distances ranging from 2.18–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OLi4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OLi4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8PbO6 by Materials Project

Li8PbO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent PbO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.49 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one PbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. Pb4+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Pb–O bond lengths are 2.23 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗