Materials Data on K3Sn2S3BrO3 by Materials Project

Abstract

K3Sn2(SO)3Br crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and one K3Sn2(SO)3 sheet oriented in the (0, 0, 1) direction. In the K3Sn2(SO)3 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.80 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (3.04 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) K–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.58–2.70 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted single-bond geometry to one O2- atom. The Sn–O bond length is 2.20 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sn2+ and one O2- atom. The S–O bond length is 1.61 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Sn2+ and one O2- atom. The S–O bond length is 1.61 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Sn2+ and one O2- atom. The S–O bond length is 1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Sn2+, and one S2- atom.