Materials Data on Re2(HgO2)5 by Materials Project

Abstract

Re2(HgO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2(HgO2)5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. There are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.27–2.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.16 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.19 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.07 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.32–2.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom. In the eighth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted corner and edge-sharing OHg4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one Hg2+ atom.