Materials Data on Bi3PbWClO8 by Materials Project

Abstract

PbBi3WO8Cl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.35 Å. All Pb–Cl bond lengths are 3.62 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (3.00 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.88 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–Cl bond lengths are 3.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Cl1- is bonded in a 8-coordinate geometry to four equivalent Pb2+ and four equivalent Bi3+ atoms.