Materials Data on MgZnO2 by Materials Project
MgZnO2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Mg–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Mg2+ and one Zn2+ atom to form corner-sharing OMg3Zn tetrahedra.