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°.