Materials Data on Ba2PbO4 by Materials Project

Abstract

Ba2PbO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.12 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.20 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with seventeen OBa5Pb octahedra, edges with eight equivalent OBa5Pb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pb4+ atoms to form OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with two equivalent OBa4Pb2 octahedra, and faces with eight OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–54°.