Materials Data on H2CO by Materials Project

Abstract

CH2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two C ribbons oriented in the (1, 0, 0) direction and two H2O sheets oriented in the (0, 0, 1) direction. In each C ribbon, C2+ is bonded in a linear geometry to two equivalent C2+ atoms. Both C–C bond lengths are 1.29 Å. In each H2O sheet, there are two inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two equivalent O2- atoms. There is one shorter (1.00 Å) and one longer (1.87 Å) H–O bond length. O2- is bonded in a distorted water-like geometry to four H atoms.