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°.