Materials Data on Re2Cl7O3 by Materials Project

Abstract

Re2O3Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2O3Cl7 clusters. there are two inequivalent Re+6.50+ sites. In the first Re+6.50+ site, Re+6.50+ is bonded in a 1-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (1.69 Å) and one longer (2.46 Å) Re–O bond lengths. There are three shorter (2.30 Å) and one longer (2.31 Å) Re–Cl bond lengths. In the second Re+6.50+ site, Re+6.50+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.28–2.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Re+6.50+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Re+6.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.50+ atom.