Materials Data on Hg4P2O7 by Materials Project

Abstract

(Hg2)2P2O7 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one (Hg2)2P2O7 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.58 Å. In the second Hg1+ site, Hg1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.63 Å) Hg–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P5+ atom.