Materials Data on K3Sn2S3ClO12 by Materials Project
K3Sn2S3O12Cl 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 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 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 2.76–3.05 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. There are one shorter (3.21 Å) and one longer (3.23 Å) K–Cl bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Sn–O bond distances ranging from 2.30–2.34 Å. The Sn–Cl bond length is 3.01 Å. In the second Sn2+ site, Sn2+ is bonded to four O2- and one Cl1- atom to form distorted SnClO4 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.27–2.62 Å. The Sn–Cl bond length is 2.81 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SnClO4 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ 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 S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one SnClO4 square pyramid. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sn2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two Sn2+ atoms.