Materials Data on Tl3SiTe3 by Materials Project
(Tl)3SiTe3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve thallium molecules and two SiTe3 clusters. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are a spread of Si–Te bond distances ranging from 2.53–2.55 Å. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In one of the SiTe3 clusters, Si4- is bonded in a tetrahedral geometry to one Si4- and three Te+0.33+ atoms. The Si–Si bond length is 2.36 Å. There are one shorter (2.53 Å) and two longer (2.55 Å) Si–Te bond lengths. There are three inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the third Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.