Materials Data on Ba2TaCu2Pb2ClO8 by Materials Project

Abstract

Ba2TaCu2Pb2O8Cl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.17 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TaO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.00 Å) and one longer (2.48 Å) Cu–O bond lengths. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pb–O bond lengths. There are one shorter (3.40 Å) and three longer (3.41 Å) Pb–Cl bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu2+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.