Materials Data on S4I2O15 by Materials Project

Abstract

S4O15I2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one S4O15I2 sheet oriented in the (1, 0, 1) direction. there are four inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S5+ site, S5+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.68 Å. In the third S5+ site, S5+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the fourth S5+ site, S5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 2.17 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 1.99 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 1.97 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 2.06 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S5+ and one I5+ atom. The O–I bond length is 2.26 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S5+ and one I5+ atom. The O–I bond length is 2.13 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S5+ and one I5+ atom. The O–I bond length is 2.74 Å. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S5+ and one I5+ atom. The O–I bond length is 2.69 Å. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S5+ atom. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms.