Materials Data on MgO by Materials Project

Abstract

MgO crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Mg2+ atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Mg2+ atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids.