Materials Data on Gd2HgO4 by Materials Project

Abstract

Gd2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.28–2.54 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.59 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.02–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Gd3+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one Hg2+ atom to form a mixture of distorted corner and edge-sharing OGd3Hg tetrahedra. In the third O2- site, O2- is bonded to three Gd3+ and one Hg2+ atom to form distorted OGd3Hg tetrahedra that share corners with eight OGd3Hg tetrahedra and edges with two equivalent OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.