DOE OSTI2020
PbSnO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.92 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–3.23 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Pb2+ and two equivalent Sn4+ atoms.