Materials Data on Cs4Sr(SnSe3)3 by Materials Project

Abstract

Cs4Sr(SnSe3)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.20 Å. Sr2+ is bonded to six Se2- atoms to form SrSe6 octahedra that share corners with six equivalent SnSe4 tetrahedra. All Sr–Se bond lengths are 3.17 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SrSe6 octahedra and corners with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There are a spread of Sn–Se bond distances ranging from 2.52–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Sr2+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Sr2+, and one Sn4+ atom.