Materials Data on MgAu2(SO4)4 by Materials Project

Abstract

MgAu2(SO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Mg–O bond lengths. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom.