Materials Data on Cr(C7O2)3 by Materials Project

Abstract

Cr(CO2)3(C)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve benzene molecules and two Cr(CO2)3 clusters. In each Cr(CO2)3 cluster, Cr2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.92–2.03 Å. There are three inequivalent C+0.48+ sites. In the first C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C+0.48+ site, C+0.48+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.48+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.48+ atom.