Materials Data on MgCu3O4 by Materials Project

Abstract

MgCu3O4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. There are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.64 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.60 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.74 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.57 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cu–O bond distances ranging from 2.06–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to six Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms.