Materials Data on Hg2P2H6O7 by Materials Project
Hg2P2H2O7(H2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen molecules and one Hg2P2H2O7 sheet oriented in the (0, 0, 1) direction. In the Hg2P2H2O7 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–3.02 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to one H and three O2- atoms. The Hg–H bond length is 1.60 Å. There are a spread of Hg–O bond distances ranging from 2.15–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Hg2+ atom. In the second H site, H is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one P5+ atom.