Materials Data on Al3Si3(PbO8)2 by Materials Project

Abstract

Al3Si3(PbO8)2 crystallizes in the orthorhombic Ccc2 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 four equivalent SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. Pb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.63 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.62 Å) and two 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 four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pb atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Pb atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al, one Pb, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.