Materials Data on K3Sn2S3ClO3 by Materials Project

Abstract

K3Sn2S3O3Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 2.62–2.83 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent S+0.67-, two O2-, and two equivalent Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.44 Å) K–S bond lengths. There are one shorter (2.70 Å) and one longer (2.99 Å) K–O bond lengths. There are one shorter (3.04 Å) and one longer (3.08 Å) K–Cl bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to four S+0.67-, three O2-, and two equivalent Cl1- atoms. There are a spread of K–S bond distances ranging from 3.26–3.65 Å. There are a spread of K–O bond distances ranging from 2.82–3.45 Å. There are one shorter (3.00 Å) and one longer (3.18 Å) K–Cl bond lengths. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three S+0.67- atoms. There are a spread of Sn–S bond distances ranging from 2.59–2.70 Å. In the second Sn3+ site, Sn3+ is bonded in a 1-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (2.20 Å) and one longer (2.69 Å) Sn–O bond lengths. The Sn–Cl bond length is 2.94 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sn3+, and one O2- atom. The S–O bond length is 1.62 Å. In the second S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one K1+, one Sn3+, and one O2- atom. The S–O bond length is 1.63 Å. In the third S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to three K1+, one Sn3+, and one O2- atom. The S–O bond length is 1.70 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 S+0.67- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Sn3+, and one S+0.67- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, one Sn3+, and one S+0.67- atom. Cl1- is bonded to four K1+ and one Sn3+ atom to form distorted edge-sharing ClK4Sn square pyramids.