Materials Data on H5CNO3 by Materials Project

Abstract

NH4HCO3 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight ammonium molecules and four HCO3 ribbons oriented in the (0, 1, 0) direction. In each HCO3 ribbon, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.34 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.