Materials Data on Al2(SeO4)3 by Materials Project

Abstract

Al2Se3O10O2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two Al2Se3O10 ribbons oriented in the (0, 0, 1) direction. In each Al2Se3O10 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.88 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–2.13 Å. In the second Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.93 Å. In the third Se6+ site, Se6+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Se6+ and one O2- atom. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one O2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Se6+ atom.