Materials Data on ZnC5O8 by Materials Project

Abstract

Zn(CO2)3(CO)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and eight Zn(CO2)3 clusters. In each Zn(CO2)3 cluster, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.70 Å. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C+2.80+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom.