Materials Data on MgO by Materials Project

Abstract

MgO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three 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 0°. All Mg–O bond lengths are 2.12 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 0°. All Mg–O bond lengths are 2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of face, edge, and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.