Materials Data on ZnH3CNO3 by Materials Project

Abstract

Zn(NH3)(CO3) crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted tetrahedral geometry to one N3- and three O2- atoms. The Zn–N bond length is 2.02 Å. There is two shorter (1.97 Å) and one longer (2.02 Å) Zn–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 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.