Materials Data on K3SI by Materials Project

Abstract

K3SI crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent I1- atoms. Both K–S bond lengths are 2.99 Å. Both K–I bond lengths are 4.05 Å. In the second K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) K–S bond lengths. Both K–I bond lengths are 4.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent K1+ atoms to form distorted face-sharing SK6 octahedra. In the second S2- site, S2- is bonded to six equivalent K1+ atoms to form distorted face-sharing SK6 octahedra. I1- is bonded in a hexagonal planar geometry to six K1+ atoms.