Materials Data on MgMnO2 by Materials Project

Abstract

MgMnO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with five equivalent MnO6 octahedra, edges with four equivalent MgO6 octahedra, edges with five equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with five equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, edges with five equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMg3Mn3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra.