Materials Data on Cs3SbH2S4O by Materials Project

Abstract

Cs3SbH2S4O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to three H1+, seven S2-, and one O2- atom. There are a spread of Cs–H bond distances ranging from 3.35–3.50 Å. There are a spread of Cs–S bond distances ranging from 3.60–3.85 Å. The Cs–O bond length is 3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one H1+, seven S2-, and one O2- atom. The Cs–H bond length is 3.29 Å. There are a spread of Cs–S bond distances ranging from 3.68–4.00 Å. The Cs–O bond length is 3.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one H1+, four S2-, and two equivalent O2- atoms. The Cs–H bond length is 3.33 Å. There are a spread of Cs–S bond distances ranging from 3.47–3.76 Å. There are one shorter (3.32 Å) and one longer (3.43 Å) Cs–O bond lengths. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.35 Å) and three longer (2.37 Å) Sb–S bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Sb5+ atom to form distorted edge-sharing SCs5Sb octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb5+ atom. O2- is bonded in a water-like geometry to four Cs1+ and two H1+ atoms.