Materials Data on SrRe3Se4O11 by Materials Project

Abstract

(SrRe3(Se2O5)2)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one SrRe3(Se2O5)2 sheet oriented in the (0, 1, 0) direction. In the SrRe3(Se2O5)2 sheet, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.47–2.50 Å. The Re–O bond length is 1.71 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.54 Å. The Re–O bond length is 1.70 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the second Se site, Se is bonded in a 3-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 2.93 Å. In the third Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the fourth Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.31 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and one Se atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Re+6.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.37 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two O2- atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Re+6.67+, and one Se atom.