Materials Data on MgHAu2F11 by Materials Project

Abstract

Mg(HF)AuF4AuF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share a cornercorner with one AuF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two shorter (2.00 Å) and four longer (2.02 Å) Mg–F bond lengths. There are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the second Au4+ site, Au4+ is bonded to six F1- atoms to form AuF6 octahedra that share a cornercorner with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Au–F bond distances ranging from 1.92–1.99 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.47 Å) H–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Au4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Au4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au4+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Au4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom.