Materials Data on Na6MgO4 by Materials Project

Abstract

Na6MgO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one MgO4 tetrahedra, and edges with four NaO4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.42 Å) Na–O bond lengths. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with sixteen NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. All Mg–O bond lengths are 2.07 Å. O2- is bonded to six Na1+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing ONa6Mg pentagonal bipyramids.