Materials Data on Ba2NbCu2Pb2ClO8 by Materials Project

Ba2NbCu2Pb2O8Cl 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 NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.26 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.43 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 (2.48 Å) and two longer (2.49 Å) Pb–O bond lengths. All Pb–Cl bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu2+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.