Materials Data on Al10(Bi2O9)3 by Materials Project

Abstract

Al10(Bi2O9)3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.00 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.53 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.90 Å. In the third Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.88 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Al3+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and two Bi4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two Bi4+ atoms.