Materials Data on Rb4PbO3 by Materials Project

Abstract

Rb4PbO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.04 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with three equivalent RbO5 square pyramids, corners with two equivalent RbO4 tetrahedra, and edges with two equivalent RbO5 square pyramids. There are a spread of Rb–O bond distances ranging from 2.82–2.99 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 square pyramids that share corners with three equivalent RbO4 tetrahedra, edges with two equivalent RbO5 square pyramids, and edges with two equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.90–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–2.86 Å. Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted corner and edge-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 18–72°. In the second O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted corner and edge-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the third O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted corner and edge-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 13–71°.