Materials Data on Te4As2I2O by Materials Project

Abstract

As2Te3TeOI2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TeOI2 cluster and one As2Te3 sheet oriented in the (0, 0, 1) direction. In the TeOI2 cluster, Te+2.50+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The Te–O bond length is 1.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Te–I bond lengths. O2- is bonded in a single-bond geometry to one Te+2.50+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the As2Te3 sheet, there are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted T-shaped geometry to three Te+2.50+ atoms. There are two shorter (2.64 Å) and one longer (2.67 Å) As–Te bond lengths. In the second As3- site, As3- is bonded in a 3-coordinate geometry to three Te+2.50+ atoms. There are a spread of As–Te bond distances ranging from 2.64–2.66 Å. There are three inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded in an L-shaped geometry to two As3- atoms. In the second Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms. In the third Te+2.50+ site, Te+2.50+ is bonded in a water-like geometry to two As3- atoms.