Materials Data on SrRe3S4O11 by Materials Project

Abstract

SrRe3S4O9O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one SrRe3S4O9 framework. In the SrRe3S4O9 framework, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.95 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 S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.40 Å. The Re–O bond length is 1.72 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.40 Å. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S 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 S sites. In the first S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the second S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the third S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the fourth S site, S is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.26 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Re+6.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.32 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.39 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom.