Materials Data on Rb4PbO4 by Materials Project

Abstract

Rb4PbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.53 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with two equivalent RbO5 square pyramids, corners with four equivalent PbO4 tetrahedra, corners with four equivalent RbO5 trigonal bipyramids, an edgeedge with one RbO5 trigonal bipyramid, and edges with two equivalent RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.80–2.88 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 PbO4 tetrahedra, a cornercorner with one RbO5 trigonal bipyramid, corners with two equivalent RbO4 trigonal pyramids, edges with two equivalent RbO5 square pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.71–3.19 Å. In the fourth Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share a cornercorner with one RbO5 square pyramid, corners with three equivalent PbO4 tetrahedra, corners with four equivalent RbO4 trigonal pyramids, edges with two equivalent RbO5 square pyramids, an edgeedge with one PbO4 tetrahedra, an edgeedge with one RbO5 trigonal bipyramid, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.92–3.09 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with three equivalent RbO5 square pyramids, corners with three equivalent RbO5 trigonal bipyramids, corners with four equivalent RbO4 trigonal pyramids, an edgeedge with one RbO5 square pyramid, and an edgeedge with one RbO5 trigonal bipyramid. There are three shorter (2.12 Å) and one longer (2.13 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Pb4+ atom. In the third O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form distorted edge-sharing ORb5Pb octahedra. In the fourth O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form edge-sharing ORb5Pb octahedra.