Materials Data on MgO by Materials Project

Abstract

MgO is Moissanite-4H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. All Mg–O bond lengths are 1.99 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.02 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 tetrahedra. All Mg–O bond lengths are 2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the second O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the third O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the fifth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra. In the sixth O2- site, O2- is bonded to four Mg2+ atoms to form corner-sharing OMg4 tetrahedra.