Materials Data on Al3Si3Pb2O13 by Materials Project

Abstract

Al3Pb2Si3O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.77 Å) and two longer (1.82 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.11 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.78 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Al, one Pb, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Al, one Pb, and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to two Pb and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Al, one Pb, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Al, two Pb, and one Si atom. In the ninth O site, O is bonded in a distorted water-like geometry to two equivalent Al and one Pb atom. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms.