Materials Data on CrC32O5 by Materials Project

Abstract

CrC4O5(C)28 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight 1,3-butadiene molecules; sixteen methane molecules; eight penta-1,3-diene molecules; eight propylene molecules; and two CrC4O5 ribbons oriented in the (1, 0, 0) direction. In each CrC4O5 ribbon, Cr2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ 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+0.25+ site, C+0.25+ is bonded in a distorted L-shaped geometry to one C+0.25+ and one O2- atom. The C–C bond length is 1.32 Å. The C–O bond length is 2.30 Å. In the third C+0.25+ site, C+0.25+ is bonded in a single-bond geometry to one C+0.25+ and one O2- atom. The C–O bond length is 1.23 Å. In the fourth C+0.25+ site, C+0.25+ 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and two C+0.25+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.25+ atom.