Materials Data on Cs2Te3As by Materials Project

Abstract

Cs2AsTe3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs2AsTe3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one As2- atom. The Cs–As bond length is 4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As2- and five Te atoms. The Cs–As bond length is 3.92 Å. There are a spread of Cs–Te bond distances ranging from 3.87–3.98 Å. As2- is bonded in a 4-coordinate geometry to two Cs1+, one As2-, and two Te atoms. The As–As bond length is 2.46 Å. There are one shorter (2.59 Å) and one longer (2.77 Å) As–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one As2- atom. In the second Te site, Te is bonded in a distorted water-like geometry to one Cs1+, one As2-, and one Te atom. The Te–Te bond length is 2.81 Å. In the third Te site, Te is bonded in a 2-coordinate geometry to two equivalent Cs1+ and one Te atom.