Materials Data on Al10Si2O19 by Materials Project

Abstract

Al10Si2O19 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with seven AlO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.08 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.73 Å) and one longer (1.90 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with two AlO4 tetrahedra, corners with two equivalent SiO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.81–2.20 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and a cornercorner with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Al–O bond distances ranging from 1.70–1.87 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.73–1.85 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra, corners with three AlO4 tetrahedra, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Al–O bond distances ranging from 1.71–1.90 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, a cornercorner with one SiO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, an edgeedge with one AlO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.68–2.04 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. 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 non-coplanar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal pyramidal geometry to three Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.