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DOE OSTI2020

Materials Data on Re2S(ClO2)4 by Materials Project

Re2S(O2Cl)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Re2S(O2Cl)4 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- and two Cl1- atoms to form distorted ReCl2O4 octahedra that share corners with two equivalent SO4 tetrahedra. There is two shorter (1.71 Å) and two longer (2.25 Å) Re–O bond length. There are one shorter (2.28 Å) and one longer (2.29 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to four O2- and two Cl1- atoms to form distorted ReCl2O4 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.71–2.23 Å. Both Re–Cl bond lengths are 2.29 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four ReCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight 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 distorted bent 150 degrees geometry to one Re7+ and 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 single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ReS2ClO9 by Materials Project

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.

36 MATERIALS SCIENCE↗