Materials Data on Na16Al12Si12I3ClO48 by Materials Project

Abstract

Na16Al12Si12O48I3Cl crystallizes in the orthorhombic P222 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to three O and one I atom to form distorted NaIO3 tetrahedra that share corners with three NaIO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. All Na–O bond lengths are 2.37 Å. The Na–I bond length is 3.08 Å. In the second Na site, Na is bonded to three O and one I atom to form distorted NaIO3 tetrahedra that share corners with three NaIO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. All Na–O bond lengths are 2.37 Å. The Na–I bond length is 3.08 Å. In the third Na site, Na is bonded to three equivalent O and one Cl atom to form distorted NaClO3 tetrahedra that share corners with three equivalent NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. All Na–O bond lengths are 2.40 Å. The Na–Cl bond length is 3.00 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent NaIO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four NaIO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four NaIO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four NaIO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent NaIO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. The O–Al bond length is 1.76 Å. The O–Si bond length is 1.64 Å. I is bonded in a tetrahedral geometry to four Na atoms. Cl is bonded in a tetrahedral geometry to four equivalent Na atoms.