Materials Data on Te8IrI5 by Materials Project

Abstract

Ir(Te)2Te6I5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two iridium atom molecules; four telloy molecules; and one Te6I5 ribbon oriented in the (1, 0, 0) direction. In the Te6I5 ribbon, there are six inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a single-bond geometry to one I1- atom. The Te–I bond length is 3.13 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to two I1- atoms. There are one shorter (3.23 Å) and one longer (3.65 Å) Te–I bond lengths. In the third Te+0.25+ site, Te+0.25+ is bonded in a single-bond geometry to one I1- atom. The Te–I bond length is 3.42 Å. In the fourth Te+0.25+ site, Te+0.25+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.89–3.18 Å. In the fifth Te+0.25+ site, Te+0.25+ is bonded in a distorted bent 150 degrees geometry to two I1- atoms. There are one shorter (3.40 Å) and one longer (3.55 Å) Te–I bond lengths. In the sixth Te+0.25+ site, Te+0.25+ is bonded in a bent 150 degrees geometry to two I1- atoms. There are one shorter (3.47 Å) and one longer (3.55 Å) Te–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.25+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.25+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te+0.25+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Te+0.25+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Te+0.25+ atoms.