Materials Data on ZnCu(CO3)4 by Materials Project

Abstract

Cu(C2O4)2ZnO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnO4 clusters and one Cu(C2O4)2 sheet oriented in the (0, 0, 1) direction. In each ZnO4 cluster, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Zn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. In the Cu(C2O4)2 sheet, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom.