Materials Data on Ba2YCu3(PbO4)2 by Materials Project

Abstract

Pb2YBa2Cu3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.99 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two longer (2.45 Å) Y–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted 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 1.95–2.65 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. 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 2.21–3.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted corner and edge-sharing OBa4CuPb octahedra. The corner-sharing octahedral tilt angles are 24°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu+1.67+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms.