Materials Data on CsTeSe3 by Materials Project

Abstract

CsTeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.92 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.67- atoms. There are a spread of Te–Se bond distances ranging from 2.66–3.24 Å. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Te4+, and one Se+1.67- atom. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.42 Å.