Materials Data on MgMnO2 by Materials Project

Abstract

MgMnO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/m 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 MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four MgO6 octahedra, edges with five MgO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 2.21–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four MgO6 octahedra, edges with five MgO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 2.21–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and five Mn2+ atoms to form OMgMn5 octahedra that share corners with six OMg3Mn3 octahedra and edges with twelve OMgMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three Mn2+ atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to three Mg2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–2°.