Materials Data on H2O by Materials Project

Abstract

H2O crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of four hydrogen molecules and two H7O4 sheets oriented in the (0, 1, 0) direction. In each H7O4 sheet, there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one H1+ and two equivalent O2- atoms. The H–H bond length is 1.27 Å. Both H–O bond lengths are 1.23 Å. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to two equivalent H1+ and four equivalent O2- atoms. All H–O bond lengths are 1.62 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a distorted T-shaped geometry to four H1+ atoms.