Materials Data on Cs2W3(S2O)4 by Materials Project
Cs2W3(S4O)2O2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Cs2W3(S4O)2 framework. In the Cs2W3(S4O)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.62–3.82 Å. The Cs–O bond length is 3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.53–3.87 Å. The Cs–O bond length is 2.98 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to four S+1.50- and one O2- atom. There are a spread of W–S bond distances ranging from 2.20–2.35 Å. The W–O bond length is 2.16 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four S+1.50- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) W–S bond lengths. In the third W6+ site, W6+ is bonded in a distorted bent 150 degrees geometry to three S+1.50- and two O2- atoms. There are a spread of W–S bond distances ranging from 2.48–2.57 Å. There is one shorter (1.77 Å) and one longer (2.01 Å) W–O bond length. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the second S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to one W6+ and one O2- atom. The S–O bond length is 2.47 Å. In the fourth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to two W6+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two Cs1+ and one W6+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to two Cs1+ and one W6+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one Cs1+, two W6+, and one O2- atom. The S–O bond length is 2.78 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two W6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two W6+, and two S+1.50- atoms.