Materials Data on Mg3ZnO4 by Materials Project

Abstract

Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Mg–O bond lengths are 2.14 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.17 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form a mixture of corner and edge-sharing OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Zn2+ atoms to form OMg4Zn2 octahedra that share corners with six equivalent OMg4Zn2 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°.