Materials Data on Mg2ZnO3 by Materials Project
Mg2ZnO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OMg3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°.