Materials Data on HfMg3O4 by Materials Project

Abstract

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°.