Materials Data on Re3Cl9O5 by Materials Project

Abstract

Re3O5Cl9 crystallizes in the orthorhombic Ama2 space group. The structure is two-dimensional and consists of two Re3O5Cl9 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re+6.33+ sites. In the first Re+6.33+ site, Re+6.33+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–Cl bond distances ranging from 2.27–2.55 Å. In the second Re+6.33+ site, Re+6.33+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Re–O bond length is 1.69 Å. There are a spread of Re–Cl bond distances ranging from 2.27–2.50 Å. In the third Re+6.33+ site, Re+6.33+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four Cl1- atoms. The Re–O bond length is 1.69 Å. There are a spread of Re–Cl bond distances ranging from 2.28–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+6.33+ and two equivalent O2- atoms. Both O–O bond lengths are 3.10 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.33+ and two equivalent O2- atoms. Both O–O bond lengths are 3.02 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+6.33+ and two equivalent O2- atoms. Both O–O bond lengths are 2.96 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+6.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Re+6.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Re+6.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Re+6.33+ atoms.