Materials Data on CsSnSe3 by Materials Project

Abstract

CsSnSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.21 Å. Sn4+ is bonded to five Se+1.67- atoms to form edge-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.58–2.82 Å. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sn4+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Sn4+ atom. In the third Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sn4+ atoms.