Materials Data on MgCuO2 by Materials Project

Abstract

CuOMgO crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.03 Å) and two longer (2.24 Å) Mg–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.03 Å) and two longer (2.59 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.03 Å) and one longer (2.59 Å) O–Cu bond lengths. In the third O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.