Materials Data on Hg3(PO4)2 by Materials Project
Hg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent HgO5 square pyramids. There are a spread of Hg–O bond distances ranging from 2.16–2.61 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.62 Å. In the third Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one P5+ atom.