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DOE OSTI2020

Materials Data on K6MgO4 by Materials Project

K6MgO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.00 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.83 Å. Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.03 Å) and three longer (2.07 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one Mg2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to seven K1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mg2O3 by Materials Project

K2Mg2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.79 Å. Mg2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form distorted corner-sharing OK4Mg2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MgO2 by Materials Project

K2MgO2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.89 Å. Mg2+ is bonded to four equivalent O2- atoms to form distorted edge-sharing MgO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.04 Å) Mg–O bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgO3 by Materials Project

KMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All K–O bond lengths are 2.92 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 KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.06 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg3O4 by Materials Project

KMg3O4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 octahedra that share corners with six equivalent KO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–O bond lengths are 2.27 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent KO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.27 Å. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent K and four equivalent Mg atoms to form OK2Mg4 octahedra that share corners with six equivalent OK2Mg4 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.27 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OK2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to two equivalent K and four equivalent Mg atoms to form a mixture of edge and corner-sharing OK2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to two equivalent K and four equivalent Mg atoms to form a mixture of edge and corner-sharing OK2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗