Materials Data on MgO by Materials Project

Abstract

MgO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.09 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.03 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing OMg4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Mg2+ atoms. In the third O2- site, O2- is bonded to four Mg2+ atoms to form a mixture of edge and corner-sharing OMg4 trigonal pyramids.