Materials Data on Na3IrS2N2(Cl2O5)2 by Materials Project

Abstract

Na3IrN2S2(O5Cl2)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 three O2- and three Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. There are a spread of Na–Cl bond distances ranging from 2.81–2.96 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Na–O bond lengths are 2.32 Å. There are two shorter (2.80 Å) and two longer (2.82 Å) Na–Cl bond lengths. Ir3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.37 Å) Ir–Cl bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) N–O bond length. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Na1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Ir3+ atom to form distorted corner-sharing ClNa3Ir tetrahedra.