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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re2S2O13 by Materials Project

Re2S2O13 crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one Re2S2O13 sheet oriented in the (1, 0, 0) direction. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share a cornercorner with one ReO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Re–O bond distances ranging from 1.70–2.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2S2O13 by Materials Project

Re2S2O13 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one Re2S2O13 sheet oriented in the (0, 1, 0) direction. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share a cornercorner with one ReO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Re–O bond distances ranging from 1.70–2.26 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 four equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ 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 bent 150 degrees geometry to two equivalent Re7+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3S4O9 by Materials Project

Re3S4O3(O2)3 is High-temperature superconductor structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrogen peroxide molecules and three Re3S4O3 clusters. In each Re3S4O3 cluster, Re6+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are three shorter (2.39 Å) and one longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. In the second S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. O2- is bonded in a single-bond geometry to one Re6+ atom.

36 MATERIALS SCIENCE↗