Materials Data on KSn4S3ClO12 by Materials Project

Abstract

KSn4S3O12Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.04 Å. There are two inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.33 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a 4-coordinate geometry to two O2- and two equivalent Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Sn–O bond lengths. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Cl bond lengths. S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sn+3.50+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn+3.50+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+3.50+ and one S+3.33+ atom. Cl1- is bonded in a 12-coordinate geometry to six equivalent Sn+3.50+ atoms.