Materials Data on ReS2ClO9 by Materials Project

Abstract

ReS2O9Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ReS2O9Cl cluster. Re7+ is bonded to five O2- and one Cl1- atom to form distorted ReClO5 octahedra that share corners with three SO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.70–2.25 Å. The Re–Cl bond length is 2.24 Å. There are two 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 ReClO5 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ReClO5 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one S6+ atom. Cl1- is bonded in a single-bond geometry to one Re7+ atom.