Materials Data on Na2Al2S3(Cl4O3)2 by Materials Project
Na2Al2S3(O3Cl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.84–3.11 Å. In the second Na1+ site, Na1+ is bonded to three O2- and three Cl1- atoms to form distorted NaCl3O3 octahedra that share corners with three equivalent AlCl4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.42 Å. There are two shorter (2.92 Å) and one longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent NaCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 63–73°. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Al3+ atom.