Materials Data on Cs3GeSe3 by Materials Project

Abstract

Cs3GeSe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.53–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.96 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–3.84 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.73 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Ge3+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Ge3+ atom. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Ge3+ atom.