Materials Data on MnCu(CO3)4 by Materials Project

Abstract

MnO4Cu(C2O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnO4 clusters and one Cu(C2O4)2 sheet oriented in the (1, 0, 0) direction. In each MnO4 cluster, Mn7+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.88 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the Cu(C2O4)2 sheet, Cu1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom.