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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfMgO3 by Materials Project

MgHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form distorted MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Mg–O bond lengths are 2.88 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.04 Å. O2- is bonded in a linear geometry to four equivalent Mg2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg3O4 by Materials Project

Mg3HfO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent HfO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.21 Å. Hf is bonded to six equivalent O atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.21 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and two equivalent Hf atoms to form a mixture of corner and edge-sharing OHf2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. 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 equivalent OHf2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗