Materials Data on MgCu2O3 by Materials Project

Abstract

MgCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids.