Materials Data on Al2TeSO9 by Materials Project

Abstract

Al2TeSO9 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Al2TeSO9 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. Te6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.96–2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Al3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Al3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one S6+ atom.