Materials Data on Cr3Pb5ClO12 by Materials Project

Abstract

Cr3Pb5O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.72–1.75 Å. There are two inequivalent Pb2+ sites. In the first 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 2.54–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.16 Å. Both Pb–Cl bond lengths are 3.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and three Pb2+ atoms. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted face-sharing ClPb6 octahedra.