Materials Data on ReCNCl3O2 by Materials Project

Abstract

ReCNO2Cl3 is Copper structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ReCNO2Cl3 clusters. Re6+ is bonded in a distorted trigonal planar geometry to three Cl1- atoms. There are one shorter (2.23 Å) and two longer (2.26 Å) Re–Cl bond lengths. C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. N3- is bonded in a distorted see-saw-like geometry to two O2- and two Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.13 Å) N–O bond lengths. There are one shorter (3.24 Å) and one longer (3.39 Å) N–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ and one N3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ and one N3- atom.