Materials Data on Al2PbC2O11 by Materials Project

(Al2Pb(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Al2Pb(CO5)2 framework. In the Al2Pb(CO5)2 framework, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PbO5 square pyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. Pb is bonded to five O atoms to form distorted PbO5 square pyramids that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Pb–O bond distances ranging from 2.44–2.62 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one C atom. In the second O site, O is bonded in a single-bond geometry to one Pb and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one Pb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.54 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pb and one C atom.