Materials Data on MgAuO2 by Materials Project

Abstract

MgAuO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.07 Å) and four longer (2.22 Å) Mg–O bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. In the second Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Au2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Au2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Mg2+ and one Au2+ atom.