Materials Data on Ca2Al8PbO15 by Materials Project

Ca2Al8PbO15 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with five AlO4 tetrahedra and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–2.30 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.33 Å) and one longer (2.48 Å) Pb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Pb2+ atom.