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DOE OSTI2020

Materials Data on Na6MgO4 by Materials Project

Na6MgO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent MgO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and an edgeedge with one MgO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent NaO4 trigonal pyramids and edges with three equivalent NaO4 trigonal pyramids. There is one shorter (1.98 Å) and three longer (2.01 Å) Mg–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to seven Na1+ and one Mg2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4MgO3 by Materials Project

Na4MgO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.30 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Mg–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Mg2+ atom to form corner-sharing ONa5Mg octahedra. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mg2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6MgO4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMgO3 by Materials Project

NaMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Na–O bond lengths are 2.84 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.01 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗