Materials Data on CsAlTe3 by Materials Project
CsAlTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Te+1.33- atoms. There are a spread of Cs–Te bond distances ranging from 3.94–4.54 Å. Al3+ is bonded to four Te+1.33- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.63–2.65 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Al3+ atom. In the second Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to three equivalent Cs1+ and two equivalent Al3+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Al3+ atom.