Materials Data on K2IrCBr5O by Materials Project

Abstract

K2IrCOBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.88 Å. Ir3+ is bonded in an octahedral geometry to one O2- and five Br1- atoms. The Ir–O bond length is 2.09 Å. There are a spread of Ir–Br bond distances ranging from 2.43–2.53 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. O2- is bonded in a linear geometry to one Ir3+ and one C2+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ir3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Ir3+ atom to form distorted corner-sharing BrK4Ir square pyramids.