Materials Data on Rb3PbCl5 by Materials Project

Abstract

Rb3PbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.26–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.50 Å. Pb2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.73–3.48 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb5Pb octahedra. The corner-sharing octahedra tilt angles range from 37–38°. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pb2+ atom.