Materials Data on K4Sn(SO)4 by Materials Project
K4Sn(SO)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five S and one O2- atom. There are a spread of K–S bond distances ranging from 3.18–3.34 Å. The K–O bond length is 2.79 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to three S and two O2- atoms. There are a spread of K–S bond distances ranging from 3.08–3.33 Å. There are one shorter (2.70 Å) and one longer (3.06 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to one S and four O2- atoms. The K–S bond length is 3.27 Å. There are a spread of K–O bond distances ranging from 2.70–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to three S and five O2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.39 Å. There are a spread of K–O bond distances ranging from 2.76–3.20 Å. Sn4+ is bonded to four S atoms to form SnS4 tetrahedra that share a cornercorner with one OK3S tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.52 Å. There are four inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one K1+, one Sn4+, and two O2- atoms. There are one shorter (1.58 Å) and one longer (2.90 Å) S–O bond lengths. In the second S site, S is bonded in a 5-coordinate geometry to four K1+ and one Sn4+ atom. In the third S site, S is bonded in a distorted single-bond geometry to two K1+, one Sn4+, and one O2- atom. The S–O bond length is 1.63 Å. In the fourth S site, S is bonded in a 2-coordinate geometry to five K1+ and one Sn4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 1.29 Å. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one S, and one O2- atom. In the third O2- site, O2- is bonded to three K1+ and one S atom to form distorted OK3S tetrahedra that share a cornercorner with one SnS4 tetrahedra and an edgeedge with one OK3S tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one S atom.