Materials Data on MnCu(AgO2)2 by Materials Project

Abstract

MnCu(AgO2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Mn–O bond length. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent MnO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn4+, one Ag1+, and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMnCu2Ag tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mn4+, one Ag1+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn2CuAg tetrahedra.