Materials Data on ZnC4(NO3)2 by Materials Project

Abstract

ZnC3(NO2)2CO2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of four carbon dioxide molecules and one ZnC3(NO2)2 framework. In the ZnC3(NO2)2 framework, Zn2+ is bonded in an octahedral geometry to two N3- and four O2- atoms. There is one shorter (1.94 Å) and one longer (1.95 Å) Zn–N bond length. There are a spread of Zn–O bond distances ranging from 2.18–2.42 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.22 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom.