Materials Data on Na8Al6Si6IClO24 by Materials Project

Abstract

Na8Al6Si6O24ICl crystallizes in the cubic P23 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three equivalent O2- and one I1- atom. All Na–O bond lengths are 2.35 Å. The Na–I bond length is 3.02 Å. In the second Na1+ site, Na1+ is bonded to three equivalent O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share corners with three equivalent NaClO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. All Na–O bond lengths are 2.40 Å. The Na–Cl bond length is 2.90 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaClO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaClO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. I1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms. Cl1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.