Materials Data on K3IrC4Cl2O9 by Materials Project
K3IrC4O9Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.19 Å. There are one shorter (3.26 Å) and one longer (3.27 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.46 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.73 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.03 Å. There are one shorter (3.21 Å) and one longer (3.29 Å) K–Cl bond lengths. Ir3+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Ir–O bond distances ranging from 2.05–2.07 Å. Both Ir–Cl bond lengths are 2.36 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ir3+, and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ir3+, and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ir3+, and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ir3+, and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+3.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ir3+ atom.