Materials Data on Na2PbO2 by Materials Project

Abstract

Na2PbO2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two Na2PbO2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.75 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing ONa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the second O2- site, O2- is bonded to five Na1+ and one Pb2+ atom to form distorted ONa5Pb octahedra that share corners with three ONa5Pb octahedra and edges with nine ONa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.