Materials Data on Ir2(Se3Cl2)3 by Materials Project

Abstract

Ir2(Se3Cl2)3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ir5+ is bonded in an octahedral geometry to three Se+0.44- and three Cl1- atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Ir–Se bond lengths. There are a spread of Ir–Cl bond distances ranging from 2.40–2.42 Å. There are five inequivalent Se+0.44- sites. In the first Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the third Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+0.44- site, Se+0.44- is bonded in a 6-coordinate geometry to two equivalent Se+0.44- and four Cl1- atoms. There are two shorter (3.28 Å) and two longer (3.85 Å) Se–Cl bond lengths. In the fifth Se+0.44- site, Se+0.44- is bonded in a 4-coordinate geometry to two Se+0.44- and two Cl1- atoms. There are one shorter (3.03 Å) and one longer (3.34 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir5+ and one Se+0.44- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir5+ and one Se+0.44- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ir5+ and two Se+0.44- atoms.