DOI: 10.17188/1748815
title: Materials Data on Sr3Cu3Pb3ClO8 by Materials Project

description: Pb3Sr3Cu3O8Cl crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Pb3Sr3Cu3O8Cl sheet oriented in the (0, 0, 1) direction. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.71–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.49 Å) and one longer (2.50 Å) Sr–O bond lengths. There are two shorter (3.17 Å) and two longer (3.19 Å) Sr–Cl bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.31 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.20–3.04 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.17–3.05 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.40 Å) and three longer (2.41 Å) Pb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Cu+1.67+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 12–51°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Cu+1.67+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 18°. In the sixth O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with twelve OSr4Cu2 octahedra, edges with four equivalent OSr4CuPb octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.