Materials Data on MgCuO2 by Materials Project

Abstract

CuOMgO is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.10 Å) and four longer (2.16 Å) Mg–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six equivalent OMg4Cu2 octahedra and edges with twelve OMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.