Materials Data on BaRe3S4O7 by Materials Project

Abstract

BaRe3S4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.12 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are one shorter (2.38 Å) and three longer (2.39 Å) Re–S bond lengths. The Re–O bond length is 1.75 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.38 Å) and two longer (2.39 Å) Re–S bond lengths. The Re–O bond length is 1.74 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.40 Å. The Re–O bond length is 1.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Re+6.67+ and one O2- atom. The S–O bond length is 3.07 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The S–O bond length is 3.21 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+6.67+ and two O2- atoms. There are one shorter (3.11 Å) and one longer (3.48 Å) S–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re+6.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Re+6.67+, and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.37 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one S2-, and one O2- atom. The O–O bond length is 1.34 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. The O–O bond length is 1.37 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one S2-, and one O2- atom.