Materials Data on MgZn3O4 by Materials Project

Abstract

MgZn3O4 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with ten ZnO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra and corners with eight ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Zn2+ atoms to form corner-sharing OMg2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra.