Materials Data on K3Sn2S3BrO12 by Materials Project

Abstract

K3Sn2(SO4)3Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one K3Sn2(SO4)3 framework. In the K3Sn2(SO4)3 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.08 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.22 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.29–2.42 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.34–2.78 Å. There are three inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom.