Materials Data on Re3(Cl5O4)2 by Materials Project

Abstract

Re3(O2Cl5)2(O2)2 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and four Re3(O2Cl5)2 clusters. In each Re3(O2Cl5)2 cluster, there are two inequivalent Re sites. In the first Re site, Re is bonded to five Cl atoms to form corner-sharing ReCl5 trigonal bipyramids. There are a spread of Re–Cl bond distances ranging from 2.23–2.47 Å. In the second Re site, Re is bonded to one O and four Cl atoms to form distorted corner-sharing ReCl4O trigonal bipyramids. The Re–O bond length is 1.70 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.57 Å. In the second O site, O is bonded in a single-bond geometry to one Re atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Re atoms. In the third Cl site, Cl is bonded in a water-like geometry to two Re atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Re and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Re atom.