Materials Data on TeI4 by Materials Project

Abstract

TeI4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four diiodine molecules and one Te3I8 ribbon oriented in the (1, 0, 0) direction. In the Te3I8 ribbon, there are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.77–3.76 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.27 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.88–3.08 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.88–3.08 Å. In the fifth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.26 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.77–3.76 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ and one I1- atom. The I–I bond length is 2.94 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Te4+ atoms. In the third I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the sixth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the seventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the eleventh I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the twelfth I1- site, I1- is bonded in a distorted single-bond geometry to two Te4+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.93 Å. In the fourteenth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ and one I1- atom. In the fifteenth I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.