Materials Data on Cr6PbO18 by Materials Project

Abstract

Cr6PbO18 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cr–O bond distances ranging from 1.80–1.92 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is two shorter (1.84 Å) and four longer (1.85 Å) Cr–O bond length. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight CrO6 octahedra. There are six shorter (2.57 Å) and six longer (2.58 Å) Pb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cr+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.67+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Cr+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.67+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cr+5.67+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Cr+5.67+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Cr+5.67+ atoms.