Materials Data on Cs2S5O by Materials Project

Abstract

Cs2S5O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cs2S5O sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one S and two equivalent O2- atoms. The Cs–S bond length is 3.55 Å. There are one shorter (3.07 Å) and one longer (3.28 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent S and one O2- atom. Both Cs–S bond lengths are 3.58 Å. The Cs–O bond length is 3.37 Å. There are five inequivalent S sites. In the first S site, S is bonded in a single-bond geometry to one S and one O2- atom. The S–S bond length is 2.00 Å. The S–O bond length is 1.54 Å. In the second S site, S is bonded in a distorted bent 120 degrees geometry to two S atoms. The S–S bond length is 2.33 Å. In the third S site, S is bonded in a 3-coordinate geometry to one Cs1+ and two S atoms. The S–S bond length is 2.05 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.04 Å. In the fifth S site, S is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one S atom. O2- is bonded in a 1-coordinate geometry to three Cs1+ and one S atom.