Materials Data on KCr(CO2)4 by Materials Project

Abstract

KCr(CO2)4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one KCr(CO2)4 ribbon oriented in the (2, 0, -1) direction. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) K–O bond lengths. Cr3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cr–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom.