Materials Data on MgCu2O3 by Materials Project

Abstract

MgCu2O3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.11 Å) Mg–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.11 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent Cu2+ atoms to form corner-sharing OMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.