Materials Data on H2CO3 by Materials Project

Abstract

H2CO3 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two H2CO3 ribbons oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom.