Materials Data on Sr2Cu2RuPb2ClO8 by Materials Project

Abstract

Pb2RuSr2Cu2O8Cl crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.70–3.07 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ru–O bond distances ranging from 1.95–1.98 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.97–2.16 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pb–O bond lengths. There are three shorter (3.35 Å) and one longer (3.36 Å) Pb–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Cu2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Cu2+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.