Materials Data on NaHgPO4 by Materials Project

Abstract

NaHgPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are four shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.59 Å) Hg–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Hg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Hg2+, and one P5+ atom.