Materials Data on Cs2Se5 by Materials Project

Abstract

Cs2Se5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+0.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.76–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.04 Å. There are five inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded in a 7-coordinate geometry to six Cs1+ and one Se+0.40- atom. The Se–Se bond length is 2.35 Å. In the second Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.40 Å. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to one Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.41 Å. In the fourth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.36 Å. In the fifth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to five Cs1+ and one Se+0.40- atom.